Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 11-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 39 39 76 77 379 (5D, 7F) def2SVP 111 111 C1[X(C15H19BO3P)] C1[X(C15H19BO3P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 269.94346099999984 0 2 AuxInfo=1/0/N:6,10,14,25,36,21,23,32,34,19,20,30,31,18,29,1,4,3,5,2/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.4/rA:39nBP4OOOCHHHCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;s1;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:-.1423,-1.1704,1.9131;.0117,-.1137,.4266;-.4368,1.4084,.6619;1.448,.1524,-.2801;-.7915,-.6562,-.8735;2.2676,-.9308,-.6783;1.8603,-1.4172,-1.5781;3.2609,-.523,-.9029;2.3584,-1.6779,.1279;-.206,2.4328,-.2943;-.805,3.2979,.0156;.8579,2.7074,-.3187;-.5188,2.1136,-1.3004;-2.1369,-1.0931,-.7742;-2.4643,-1.3557,-1.788;-2.2224,-1.9758,-.1224;-2.785,-.2939,-.381;-.633,-2.7248,1.6572;.2804,-3.6794,1.2083;-1.9603,-3.085,1.89;-.1341,-4.9934,.9919;1.3269,-3.3955,1.025;-2.3745,-4.3996,1.6744;-2.6804,-2.3328,2.2438;-1.4616,-5.3537,1.2252;.5856,-5.746,.6384;-3.4209,-4.6834,1.8582;-1.7881,-6.3898,1.0549;.3146,-.5254,3.3615;-.6238,.1288,4.1606;1.6383,-.6344,3.7875;-.2379,.6741,5.3849;-1.6675,.2145,3.8248;2.024,-.0898,5.0127;2.3781,-1.1499,3.1579;1.086,.5646,5.8112;-.9772,1.1893,6.0151;3.0675,-.176,5.3484;1.39,.9942,6.7767; /usr/local/CompChem/Gaussian/g16/g16 Output=7fos_rad.log chk=7fos_rad.chk Mem=12000MB NProc=8 #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 38 39 11 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 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 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 18 18 19 19 20 20 21 21 23 23 25 29 29 30 30 31 31 32 32 34 34 36 2 18 29 3 4 5 10 6 14 7 8 9 11 12 13 15 16 17 19 20 21 22 23 24 25 26 25 27 28 30 31 32 33 34 35 36 37 36 38 39 1.8302 1.65 1.65 1.6042 1.6227 1.6216 1.4202 1.4154 1.418 1.101 1.0971 1.1028 1.0969 1.0991 1.1009 1.0973 1.1005 1.1016 1.3954 1.3948 1.3947 1.0997 1.3951 1.0998 1.3952 1.0997 1.3948 1.0996 1.0996 1.3954 1.3948 1.3947 1.0997 1.3951 1.0998 1.3952 1.0997 1.3948 1.0996 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 18 1 1 1 3 3 4 2 2 2 4 4 4 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 1 1 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 1 1 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 18 29 29 3 4 5 4 5 5 10 6 14 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 116.2921 117.6427 125.9249 113.8999 121.5239 114.6032 98.9619 107.2493 98.284 122.698 120.6327 121.1204 110.7209 107.2998 111.128 109.3792 109.1846 109.0847 106.852 110.6399 111.1017 109.742 109.3751 109.0973 106.9832 111.2448 111.0794 109.3944 109.1361 108.9566 119.9811 120.0249 119.994 119.9942 119.993 120.0128 120.0047 120.0113 119.984 120.0086 120.0106 119.9808 120.0 119.992 120.008 119.9985 119.9972 120.0043 119.9811 120.0249 119.994 119.9942 119.993 120.0128 120.0047 120.0113 119.984 120.0086 120.0105 119.9808 120.0 119.992 120.008 119.9985 119.9972 120.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 29 29 29 2 2 29 29 2 2 18 18 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 1 1 20 20 1 1 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 1 1 31 31 1 1 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 2 2 2 2 18 18 18 18 29 29 29 29 3 3 3 4 4 4 5 5 5 10 10 10 6 6 6 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 4 5 3 4 5 19 20 19 20 30 31 30 31 10 10 10 6 6 6 14 14 14 11 12 13 7 8 9 15 16 17 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 142.9317 -98.9239 18.9008 -41.1151 77.0293 -165.146 79.4084 -100.6222 -96.1639 83.8055 91.4354 -88.5952 -93.0458 86.9236 170.1633 39.7089 -61.9272 54.0092 179.3112 -71.6432 47.1069 -80.3927 177.4825 167.3473 -73.2301 48.1089 73.8275 -166.8715 -47.6955 177.0133 -63.5631 57.9967 -179.9964 -0.0151 0.0341 -179.9846 -179.9563 0.0311 0.0131 -179.9995 -0.0568 -179.9777 179.9619 0.041 -0.0376 179.9881 179.975 0.0007 0.0323 -179.9729 179.9532 -0.052 0.0149 -179.9798 179.9892 -0.0056 -179.9964 -0.0151 0.0341 -179.9846 -179.9563 0.0311 0.0131 -179.9995 -0.0568 -179.9777 179.9619 0.041 -0.0376 179.9881 179.975 0.0007 0.0323 -179.9729 179.9532 -0.052 0.0149 -179.9798 179.9892 -0.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 399 A 379 A 645 399 1698.8354389513 39 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 34 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00173 0.00234 0.00664 0.00813 0.01234 0.01422 0.01556 0.01596 0.01920 0.02027 0.02089 0.02154 0.02154 0.02155 0.02155 0.02155 0.02156 0.02160 0.02161 0.02167 0.02170 0.02180 0.02185 0.02230 0.02336 0.02546 0.03286 0.07589 0.08979 0.10175 0.10229 0.10269 0.10582 0.10620 0.10674 0.15324 0.15706 0.15849 0.15935 0.15986 0.15993 0.15996 0.15999 0.16000 0.16001 0.16008 0.16011 0.16017 0.16036 0.16064 0.16074 0.16127 0.16229 0.16386 0.16623 0.17893 0.19925 0.20992 0.21667 0.21947 0.22027 0.22034 0.22182 0.23019 0.23233 0.24153 0.24677 0.25336 0.25943 0.26418 0.28583 0.31872 0.33347 0.33400 0.33541 0.33576 0.33577 0.33710 0.33720 0.33723 0.33724 0.33725 0.33730 0.33774 0.33809 0.33974 0.34008 0.34021 0.34111 0.34473 0.34970 0.38862 0.41970 0.42186 0.42301 0.42920 0.43408 0.43545 0.44386 0.46066 0.46134 0.46314 0.46447 0.46517 0.46568 0.46879 0.47155 0.47560 0.49052 0.51201 -1.72725780e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.51303 2.97341 2.95569 3.04824 3.05305 3.05129 2.68768 2.68162 2.69049 2.08009 2.07266 2.08215 2.07256 2.07690 2.08038 2.07334 2.07811 2.08055 2.66499 2.66623 2.63360 2.06716 2.63201 2.06628 2.63569 2.06541 2.63679 2.06528 2.06443 2.67297 2.67276 2.62976 2.06536 2.62994 2.06557 2.63723 2.06549 2.63742 2.06546 2.06444 2.06076 2.03768 2.18211 2.00700 2.05916 2.02891 1.73346 1.83066 1.76249 2.13728 2.12254 2.11690 1.93085 1.86809 1.93821 1.90715 1.91156 1.90723 1.86517 1.92894 1.93822 1.91661 1.91068 1.90393 1.86596 1.93141 1.93472 1.91269 1.90725 1.91118 2.16180 2.08738 2.03397 2.12754 2.08533 2.07032 2.12713 2.07655 2.07948 2.09791 2.09054 2.09471 2.09849 2.09051 2.09418 2.08131 2.10073 2.10115 2.16246 2.08994 2.02997 2.12770 2.08738 2.06790 2.12833 2.07899 2.07580 2.10070 2.08874 2.09372 2.09999 2.08924 2.09394 2.07968 2.10156 2.10194 2.17872 -2.06692 0.03040 -1.03689 1.00066 3.09797 0.71036 -2.44007 -2.35051 0.78225 0.34462 -2.75219 -2.87673 0.30964 2.91542 0.69977 -1.11690 0.67529 2.85506 -1.55568 1.13405 -1.10365 -2.89862 2.92689 -1.27150 0.84403 1.37987 -2.82710 -0.74664 2.82773 -1.37352 0.75051 3.14084 0.00045 0.00784 -3.13255 -3.13959 0.01091 -0.00620 -3.13888 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0.00003 0.00009 0.00007 0.00006 -0.00023 -0.00020 -0.00026 -0.00023 0.00035 0.00034 0.00038 0.00037 0.00026 0.00035 0.00034 -0.00017 -0.00016 -0.00019 0.00007 0.00001 -0.00000 0.00012 0.00012 0.00012 -0.00012 -0.00013 -0.00012 0.00069 0.00067 0.00069 0.00008 0.00009 0.00004 0.00006 -0.00007 -0.00007 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 3.51302 2.97341 2.95570 3.04827 3.05302 3.05128 2.68766 2.68162 2.69048 2.08009 2.07265 2.08215 2.07256 2.07691 2.08038 2.07334 2.07811 2.08055 2.66499 2.66623 2.63360 2.06716 2.63200 2.06629 2.63568 2.06541 2.63680 2.06528 2.06443 2.67296 2.67276 2.62976 2.06536 2.62994 2.06558 2.63723 2.06549 2.63742 2.06546 2.06444 2.06079 2.03766 2.18210 2.00704 2.05907 2.02897 1.73347 1.83063 1.76250 2.13723 2.12261 2.11688 1.93086 1.86808 1.93821 1.90715 1.91156 1.90725 1.86517 1.92896 1.93823 1.91659 1.91067 1.90392 1.86595 1.93144 1.93471 1.91266 1.90726 1.91119 2.16181 2.08740 2.03395 2.12755 2.08534 2.07030 2.12714 2.07655 2.07947 2.09792 2.09052 2.09471 2.09850 2.09050 2.09418 2.08130 2.10074 2.10115 2.16248 2.08991 2.02999 2.12769 2.08737 2.06792 2.12832 2.07899 2.07581 2.10069 2.08875 2.09372 2.09998 2.08925 2.09394 2.07969 2.10155 2.10194 2.17878 -2.06688 0.03042 -1.03680 1.00073 3.09803 0.71013 -2.44027 -2.35077 0.78202 0.34497 -2.75186 -2.87635 0.31000 2.91569 0.70012 -1.11657 0.67513 2.85490 -1.55587 1.13412 -1.10364 -2.89862 2.92700 -1.27139 0.84415 1.37975 -2.82722 -0.74675 2.82842 -1.37285 0.75120 3.14092 0.00055 0.00788 -3.13249 -3.13966 0.01084 -0.00623 -3.13892 -0.00446 -3.13755 3.13593 0.00283 0.00115 -3.13614 3.13382 -0.00346 -0.00099 -3.13924 3.13209 -0.00616 0.00260 3.14085 3.13988 -0.00505 -3.09895 0.06481 -0.00072 -3.12014 3.10302 -0.02600 0.00287 -3.12614 -0.00128 -3.13594 3.11838 -0.01628 -0.00304 -3.13892 3.12600 -0.00988 0.00119 -3.13961 3.13583 -0.00497 0.00093 -3.14146 3.13679 -0.00560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001406 0.000383 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.636302e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 18 18 19 19 20 20 21 21 23 23 25 29 29 30 30 31 31 32 32 34 34 36 2 18 29 3 4 5 10 6 14 7 8 9 11 12 13 15 16 17 19 20 21 22 23 24 25 26 25 27 28 30 31 32 33 34 35 36 37 36 38 39 1.859 1.5735 1.5641 1.6131 1.6156 1.6147 1.4223 1.4191 1.4237 1.1007 1.0968 1.1018 1.0967 1.0991 1.1009 1.0972 1.0997 1.101 1.4102 1.4109 1.3936 1.0939 1.3928 1.0934 1.3947 1.093 1.3953 1.0929 1.0925 1.4145 1.4144 1.3916 1.0929 1.3917 1.0931 1.3956 1.093 1.3957 1.093 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 18 1 1 1 3 3 4 2 2 2 4 4 4 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 1 1 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 1 1 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 18 29 29 3 4 5 4 5 5 10 6 14 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 118.0728 116.7507 125.0255 114.9929 117.9811 116.2481 99.3199 104.889 100.9832 122.4571 121.6123 121.2896 110.6295 107.0339 111.0515 109.2715 109.5244 109.2763 106.8661 110.5201 111.0519 109.8134 109.4742 109.087 106.9119 110.6615 110.8515 109.5893 109.2772 109.5023 123.8621 119.5981 116.538 121.8989 119.4805 118.6206 121.8754 118.9774 119.1453 120.2014 119.7789 120.0179 120.2347 119.7773 119.9876 119.2502 120.3627 120.3868 123.9 119.745 116.3089 121.908 119.5983 118.4819 121.9442 119.1173 118.9347 120.361 119.6762 119.9616 120.3205 119.7048 119.9739 119.157 120.4104 120.4326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 29 29 29 2 2 29 29 2 2 18 18 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 1 1 20 20 1 1 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 1 1 31 31 1 1 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 2 2 2 2 18 18 18 18 29 29 29 29 3 3 3 4 4 4 5 5 5 10 10 10 6 6 6 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 3 4 5 3 4 5 19 20 19 20 30 31 30 31 10 10 10 6 6 6 14 14 14 11 12 13 7 8 9 15 16 17 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 124.8312 -118.4256 1.7415 -59.4096 57.3336 177.5007 40.7007 -139.8056 -134.674 44.8197 19.7455 -157.689 -164.8246 17.7409 167.0414 40.0941 -63.9939 38.6916 163.5831 -89.1338 64.976 -63.2343 -166.0784 167.6982 -72.8518 48.3592 79.0605 -161.9808 -42.7791 162.0169 -78.6967 43.0008 179.957 0.026 0.4491 -179.4819 -179.8851 0.6252 -0.355 -179.8447 -0.2543 -179.7677 179.6773 0.1639 0.0658 -179.6873 179.5547 -0.1984 -0.0556 -179.8644 179.4567 -0.3521 0.1477 179.9564 179.9003 -0.291 -177.5559 3.7151 -0.0407 -178.7697 177.789 -1.4902 0.1643 -179.1148 -0.0737 -179.6762 178.669 -0.9335 -0.1743 -179.8468 179.1062 -0.5664 0.0681 -179.8867 179.6695 -0.2853 0.0532 -179.992 179.7249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0289612710 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.94346099999984 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8.282130 2.173102 1.092939 3.403253 2.140491 0.000000 3.874213 5.335093 5.875411 5.699156 6.739669 5.596258 6.400048 5.989443 4.647309 7.056652 7.544127 6.966332 7.810730 7.407796 8.456669 7.153649 7.416726 4.580131 5.703569 4.587225 6.618255 6.088811 5.679527 4.052896 6.614769 7.543026 6.025560 7.537320 2.453604 2.778979 1.391705 2.406941 3.871494 0.000000 2.752086 4.533509 5.502362 5.196266 5.581033 5.006292 5.508163 5.721952 4.015249 6.828506 7.446514 6.965734 7.339351 6.100923 7.104494 5.618858 6.322081 2.791460 3.783646 2.754152 4.537179 4.341818 3.717498 2.601603 4.516721 5.465607 4.220977 5.435612 2.167886 3.400296 1.093055 3.871087 4.318642 2.145593 0.000000 4.407425 5.518645 5.734279 5.713535 7.064972 5.768602 6.720162 5.975590 4.972169 6.749291 7.132800 6.525708 7.628828 7.802836 8.847538 7.725687 7.677486 5.447423 6.619507 5.582722 7.672023 6.885015 6.793204 4.963630 7.754841 8.595422 7.155283 8.726373 2.844623 2.418140 2.417820 1.395564 3.397175 1.395662 3.400365 0.000000 4.781873 5.203109 4.877971 5.204692 6.811730 5.626550 6.697030 5.642187 5.192835 5.548829 5.758864 5.168757 6.560473 7.599262 8.577713 7.813369 7.285968 6.187301 7.346340 6.571138 8.580769 7.421395 7.923874 5.966565 8.841960 9.472358 8.388304 9.890460 3.436367 2.153456 3.871206 1.093012 2.454030 3.400330 4.964095 2.160062 0.000000 4.730746 6.297222 6.926144 6.653692 7.627102 6.413645 7.147067 6.795611 5.397401 8.129106 8.626514 8.041820 8.856290 8.259585 9.300662 7.907537 8.320683 5.184669 6.225813 5.016670 6.977664 6.681701 5.918491 4.499050 6.848612 7.879203 6.142096 7.674615 3.436823 3.871945 2.153836 3.400382 4.964487 1.092994 2.462179 2.160267 4.307457 0.000000 5.499756 6.571252 6.707742 6.674270 8.133498 6.680957 7.654157 6.774410 5.892645 7.644835 7.972442 7.348665 8.564780 8.882429 9.925810 8.813725 8.729028 6.511282 7.675222 6.574867 8.693347 7.942698 7.734317 5.906181 8.726442 9.613105 8.018722 9.665831 3.937078 3.409524 3.409494 2.164376 4.296366 2.164700 4.301256 1.092455 2.494434 2.495093 0.000000 C15H19BO3P(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 0 0 269.94346099999984 AuxInfo=1/0/N:6,10,14,25,36,21,23,32,34,19,20,30,31,18,29,1,4,3,5,2/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.4/rA:39nBP4OOOCHHHCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;s1;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:.0301,-.3104,-.097;-.2894,1.5177,.0114;-1.158,2.1309,-1.2017;-1.1606,2.0623,1.2583;1.0138,2.4659,.1093;-1.0159,1.5182,2.5609;-.1213,1.9273,3.0549;-1.9077,1.8065,3.1305;-.9467,.4191,2.5252;-1.7234,3.435,-1.1526;-2.0587,3.6748,-2.1689;-2.5787,3.4584,-.4629;-.9782,4.1771,-.8273;1.9453,2.5555,-.9638;2.5309,3.4692,-.8026;2.6159,1.684,-.9693;1.4236,2.624,-1.9309;1.5227,-.8056,-.0442;2.4999,-.2654,.8172;1.9383,-1.8572,-.8881;3.8114,-.7364,.8304;2.2277,.5463,1.4982;3.2467,-2.3344,-.8789;1.2134,-2.3039,-1.5741;4.1927,-1.7747,-.0193;4.5399,-.2948,1.5152;3.5328,-3.1474,-1.5509;5.2195,-2.1474,-.0095;-1.2246,-1.2436,-.1314;-2.5229,-.8073,-.4849;-1.1026,-2.5981,.2569;-3.6202,-1.6625,-.4535;-2.6751,.2241,-.8128;-2.1973,-3.457,.287;-.1224,-2.9802,.5535;-3.4655,-2.9947,-.0678;-4.6065,-1.288,-.7393;-2.0616,-4.4967,.5955;-4.326,-3.6673,-.0447; 0.3388341 0.3009378 0.1885065 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= 397 397 397 397 397 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 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= 398 398 398 398 398 MxSgAt= 39 MxSgA2= 39. 1 0.7530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 B P O O O C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H 11 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.07828 -0.05914 0.08051 0.06100 0.00102 0.00753 -0.00008 -0.00012 -0.00019 0.00916 -0.00009 0.00022 -0.00001 0.00779 0.00042 0.00054 0.00005 -0.03258 0.03886 0.03191 0.00503 0.00026 0.00410 0.00002 0.00055 0.00006 0.00006 -0.00004 -0.03150 0.03247 0.03350 0.00413 0.00012 0.00441 0.00018 0.00020 0.00005 0.00005 -0.00001 112.27926 -107.10066 -48.80449 -36.98024 -0.61854 8.46160 -0.37615 -0.54666 -0.85903 10.30132 -0.40364 0.98137 -0.02768 8.75753 1.89102 2.43228 0.20647 -36.62928 43.68927 35.87700 5.65376 1.14357 4.60940 0.08492 0.62138 0.28196 0.27348 -0.19398 -35.41715 36.50186 37.66012 4.63834 0.53248 4.96137 0.80129 0.22888 0.21198 0.23795 -0.05841 40.06403 -38.21618 -17.41466 -13.19547 -0.22071 3.01931 -0.13422 -0.19506 -0.30652 3.67577 -0.14403 0.35018 -0.00988 3.12491 0.67476 0.86790 0.07367 -13.07024 15.58942 12.80181 2.01740 0.40806 1.64475 0.03030 0.22172 0.10061 0.09759 -0.06922 -12.63772 13.02477 13.43807 1.65508 0.19000 1.77034 0.28592 0.08167 0.07564 0.08491 -0.02084 37.45233 -35.72494 -16.27943 -12.33528 -0.20632 2.82249 -0.12547 -0.18235 -0.28654 3.43615 -0.13464 0.32735 -0.00923 2.92120 0.63078 0.81132 0.06887 -12.21821 14.57317 11.96728 1.88589 0.38146 1.53753 0.02833 0.20727 0.09405 0.09122 -0.06470 -11.81389 12.17571 12.56206 1.54718 0.17761 1.65493 0.26728 0.07634 0.07071 0.07937 -0.01948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 -0.192801 -0.140681 0.026347 -0.094981 0.011102 -0.007567 -0.000201 -0.002893 -0.006919 -0.004861 -0.000741 -0.000822 -0.001979 0.004347 0.001635 0.006794 -0.000950 -0.009084 0.015115 0.003682 0.006174 0.000236 0.005508 -0.000512 0.000880 0.001206 0.000923 0.001080 -0.009431 0.010212 0.007961 0.005697 0.000547 0.005749 -0.000118 0.001311 0.001123 0.001002 0.000978 -0.177932 -0.191926 -0.009593 0.152491 -0.027666 0.007058 0.000152 -0.000175 -0.001166 0.011670 0.001411 0.002070 0.003997 -0.001193 -0.000483 -0.003486 -0.000855 -0.004040 -0.006440 0.004789 -0.004074 -0.004177 -0.003857 -0.001988 0.002086 -0.000777 -0.000303 -0.000148 -0.003978 -0.003032 -0.001692 -0.003512 -0.003676 -0.003600 -0.003609 0.000508 -0.000579 -0.000566 -0.000208 0.370733 0.332607 -0.016754 -0.057510 0.016564 0.000509 0.000049 0.003068 0.008085 -0.006809 -0.000670 -0.001249 -0.002018 -0.003154 -0.001152 -0.003308 0.001806 0.013124 -0.008675 -0.008470 -0.002100 0.003941 -0.001651 0.002500 -0.002966 -0.000429 -0.000619 -0.000932 0.013409 -0.007180 -0.006269 -0.002185 0.003129 -0.002148 0.003728 -0.001819 -0.000544 -0.000436 -0.000770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 0.001021 -0.011295 -0.037399 -0.038644 0.019837 0.000930 0.002521 -0.000355 0.001037 -0.006236 -0.002137 -0.002714 -0.000014 0.005300 0.002483 0.002189 0.003477 -0.003318 -0.005466 -0.012098 -0.005753 -0.004378 -0.005415 -0.005128 0.000262 -0.001314 -0.001540 -0.001094 0.002535 0.009669 0.010473 0.004345 0.004988 0.004340 0.004543 0.000905 0.001369 0.001336 0.001007 -0.001044 0.022558 -0.032870 -0.013419 0.045087 0.002781 0.002700 -0.000035 0.004096 0.000853 0.001288 -0.000300 0.000071 -0.003940 -0.001816 -0.004825 -0.003884 0.002725 0.008762 -0.006146 0.001658 0.006211 -0.000821 -0.004142 -0.000047 0.001216 -0.000935 0.000053 -0.000437 0.007541 -0.008184 0.001137 0.005530 -0.001404 -0.005015 -0.000042 0.001078 -0.001140 -0.000035 -0.010382 -0.017425 0.020113 0.095700 0.026249 0.003708 0.002898 0.002944 0.005189 -0.001506 -0.001550 0.000288 -0.001136 -0.002120 -0.001055 -0.000915 -0.004072 0.003760 -0.003215 0.005475 -0.000015 -0.001695 0.001260 0.005381 -0.000289 -0.000593 0.000712 -0.000005 -0.000189 0.003959 -0.005161 0.000499 0.003492 -0.000681 -0.003695 -0.000087 0.000633 -0.000687 -0.000027 0.9977 -0.0677 6.0E-4 0.0677 0.9975 0.019 -0.0019 -0.0189 0.9998 -0.1929 -0.1781 0.3709 -33.022 -30.487 63.509 -11.783 -10.878 22.662 -11.015 -10.169 21.184 1 B 11 0.1953 0.9804 0.024 0.9796 -0.1938 -0.0539 0.0482 -0.0341 0.9983 -0.1946 -0.1397 0.3343 -42.07 -30.198 72.268 -15.012 -10.776 25.787 -14.033 -10.073 24.106 2 P 31 0.4933 0.0389 0.869 0.4031 0.875 -0.268 0.7708 -0.4825 -0.4159 -0.0345 -0.033 0.0675 2.497 2.387 -4.884 0.891 0.852 -1.743 0.833 0.796 -1.629 3 O 17 0.9669 0.2047 -0.152 0.2135 -0.324 0.9217 -0.1395 0.9236 0.357 -0.1011 -0.0943 0.1953 7.312 6.821 -14.133 2.609 2.434 -5.043 2.439 2.275 -4.714 4 O 17 0.065 0.8842 -0.4626 0.7642 -0.3423 -0.5467 0.6417 0.318 0.698 -0.0399 -0.03 0.07 2.89 2.173 -5.063 1.031 0.775 -1.807 0.964 0.725 -1.689 5 O 17 0.953 0.0152 -0.3025 0.2769 -0.4485 0.8498 0.1228 0.8936 0.4316 -0.0084 -5.0E-4 0.009 -1.132 -0.073 1.205 -0.404 -0.026 0.43 -0.378 -0.024 0.402 6 C 13 -0.4021 -0.4363 0.805 0.7328 -0.6804 -0.0027 0.5488 0.5888 0.5933 -0.0029 -0.0026 0.0054 -1.532 -1.361 2.893 -0.547 -0.486 1.032 -0.511 -0.454 0.965 7 H 1 0.9648 0.2385 -0.1106 -0.2615 0.8267 -0.4981 -0.0274 0.5095 0.86 -0.003 -0.0018 0.0048 -1.588 -0.98 2.568 -0.567 -0.35 0.916 -0.53 -0.327 0.857 8 H 1 0.9633 0.0537 -0.263 -0.1503 0.9198 -0.3626 0.2224 0.3888 0.8941 -0.008 -0.0034 0.0114 -4.257 -1.804 6.062 -1.519 -0.644 2.163 -1.42 -0.602 2.022 9 H 1 -0.6893 -0.1709 0.704 0.6511 0.2801 0.7055 -0.3177 0.9446 -0.0818 -0.0073 -0.0066 0.0139 -0.977 -0.888 1.865 -0.348 -0.317 0.665 -0.326 -0.296 0.622 10 C 13 0.8585 0.3497 -0.375 0.1386 0.5459 0.8263 -0.4937 0.7614 -0.4202 -0.0022 -0.0015 0.0037 -1.16 -0.789 1.949 -0.414 -0.281 0.695 -0.387 -0.263 0.65 11 H 1 0.8568 0.5074 0.0917 -0.0374 -0.1161 0.9925 -0.5142 0.8539 0.0805 -0.0025 -0.0013 0.0037 -1.313 -0.678 1.991 -0.469 -0.242 0.71 -0.438 -0.226 0.664 12 H 1 -0.2471 0.173 0.9534 0.969 0.0484 0.2424 -0.0042 0.9837 -0.1796 -0.0022 -0.002 0.0042 -1.197 -1.047 2.243 -0.427 -0.373 0.8 -0.399 -0.349 0.748 13 H 1 0.4788 -0.1968 0.8556 -0.3455 0.8537 0.3897 0.8071 0.4822 -0.3408 -0.0049 -0.0043 0.0092 -0.654 -0.578 1.232 -0.233 -0.206 0.439 -0.218 -0.193 0.411 14 C 13 -0.627 0.6297 -0.4586 0.001 0.5894 0.8079 0.779 0.5061 -0.3702 -0.0022 -0.0019 0.0041 -1.167 -1.027 2.194 -0.416 -0.366 0.783 -0.389 -0.342 0.732 15 H 1 0.3679 0.0257 0.9295 -0.1806 0.9826 0.0443 0.9121 0.1842 -0.3662 -0.0052 -0.0039 0.0092 -2.797 -2.097 4.894 -0.998 -0.748 1.746 -0.933 -0.699 1.633 16 H 1 -0.6775 0.7333 0.0572 0.5306 0.4333 0.7285 -0.5094 -0.5239 0.6826 -0.0044 -0.0034 0.0078 -2.34 -1.838 4.178 -0.835 -0.656 1.491 -0.78 -0.613 1.394 17 H 1 0.8645 0.4737 -0.1684 -0.4949 0.8607 -0.1196 0.0883 0.1867 0.9784 -0.0114 -0.0027 0.0141 -1.534 -0.356 1.89 -0.547 -0.127 0.675 -0.512 -0.119 0.631 18 C 13 -0.2378 0.3012 0.9234 0.3095 0.9247 -0.2219 0.9207 -0.233 0.3131 -0.012 -0.0075 0.0195 -1.608 -1.006 2.614 -0.574 -0.359 0.933 -0.536 -0.336 0.872 19 C 13 0.3353 -0.0686 0.9396 0.6657 0.723 -0.1847 -0.6666 0.6875 0.2881 -0.0111 -0.0078 0.0188 -1.485 -1.04 2.525 -0.53 -0.371 0.901 -0.495 -0.347 0.842 20 C 13 0.4178 0.8967 -0.146 -0.0638 0.1893 0.9798 0.9063 -0.4001 0.1363 -0.0068 -0.0022 0.009 -0.906 -0.297 1.203 -0.323 -0.106 0.429 -0.302 -0.099 0.401 21 C 13 0.6239 0.7463 -0.232 -0.4854 0.6027 0.6334 0.6125 -0.2826 0.7383 -0.0073 -0.0024 0.0097 -3.9 -1.298 5.198 -1.392 -0.463 1.855 -1.301 -0.433 1.734 22 H 1 0.3965 0.9025 -0.1684 0.1871 0.1001 0.9772 0.8988 -0.4189 -0.1291 -0.0065 -0.0017 0.0082 -0.868 -0.225 1.094 -0.31 -0.08 0.39 -0.29 -0.075 0.365 23 C 13 0.5077 0.8241 -0.251 0.6846 -0.209 0.6983 -0.523 0.5264 0.6703 -0.0068 -0.0032 0.01 -3.621 -1.692 5.313 -1.292 -0.604 1.896 -1.208 -0.564 1.772 24 H 1 0.0083 0.0564 0.9984 0.9792 -0.2028 0.0033 0.2027 0.9776 -0.0569 -0.003 8.0E-4 0.0022 -0.4 0.111 0.29 -0.143 0.04 0.103 -0.134 0.037 0.097 25 C 13 0.4554 0.8899 -0.026 -0.364 0.2128 0.9068 0.8125 -0.4034 0.4208 -0.0014 -0.0011 0.0025 -0.764 -0.563 1.328 -0.273 -0.201 0.474 -0.255 -0.188 0.443 26 H 1 0.4928 0.8483 -0.1936 0.408 -0.0288 0.9125 0.7685 -0.5287 -0.3604 -0.0014 -0.0011 0.0024 -0.726 -0.566 1.291 -0.259 -0.202 0.461 -0.242 -0.189 0.431 27 H 1 -0.0927 -0.1228 0.9881 0.4968 0.8543 0.1528 0.8629 -0.5051 0.0182 -9.0E-4 -8.0E-4 0.0017 -0.5 -0.419 0.919 -0.178 -0.149 0.328 -0.167 -0.14 0.306 28 H 1 0.9308 -0.3652 0.0142 0.3649 0.9308 0.0204 -0.0207 -0.0139 0.9997 -0.0104 -0.003 0.0134 -1.4 -0.401 1.801 -0.5 -0.143 0.643 -0.467 -0.134 0.601 29 C 13 -0.285 -0.1422 0.9479 -0.4642 0.8857 -0.0067 0.8386 0.4419 0.3185 -0.01 -0.0081 0.0182 -1.347 -1.091 2.438 -0.481 -0.389 0.87 -0.449 -0.364 0.813 30 C 13 0.3268 0.165 0.9306 -0.5267 0.8494 0.0344 0.7847 0.5014 -0.3645 -0.0101 -0.0084 0.0185 -1.35 -1.127 2.476 -0.482 -0.402 0.884 -0.45 -0.376 0.826 31 C 13 -0.3679 0.9298 -0.0148 -0.1227 -0.0327 0.9919 0.9218 0.3667 0.1261 -0.0052 -0.0023 0.0076 -0.703 -0.314 1.017 -0.251 -0.112 0.363 -0.235 -0.105 0.339 32 C 13 -0.5638 0.8256 0.0232 -0.5583 -0.4016 0.726 0.6087 0.3963 0.6873 -0.007 -0.0031 0.01 -3.726 -1.63 5.357 -1.33 -0.582 1.911 -1.243 -0.544 1.787 33 H 1 -0.3605 0.9319 0.0406 0.1602 0.0189 0.9869 0.9189 0.3623 -0.1561 -0.0053 -0.0024 0.0077 -0.712 -0.321 1.033 -0.254 -0.114 0.369 -0.238 -0.107 0.345 34 C 13 -0.5492 0.8351 0.0317 0.62 0.3817 0.6855 -0.5604 -0.3961 0.7274 -0.0067 -0.0029 0.0096 -3.595 -1.529 5.123 -1.283 -0.545 1.828 -1.199 -0.51 1.709 35 H 1 0.0028 0.0361 0.9993 -0.5462 0.8372 -0.0288 0.8377 0.5457 -0.0221 -0.0018 -1.0E-4 0.0019 -0.245 -0.011 0.255 -0.087 -0.004 0.091 -0.082 -0.004 0.085 36 C 13 -0.452 0.8872 -0.093 -0.3873 -0.1012 0.9164 0.8036 0.4502 0.3893 -0.0013 -0.0011 0.0024 -0.716 -0.571 1.287 -0.256 -0.204 0.459 -0.239 -0.19 0.429 37 H 1 -0.4607 0.8829 0.0907 0.4168 0.125 0.9003 0.7836 0.4526 -0.4256 -0.0013 -0.0011 0.0024 -0.712 -0.565 1.277 -0.254 -0.202 0.456 -0.237 -0.188 0.426 38 H 1 5.73166189e-01 1.34984315e+00 2.76927841e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 5 15 8 8 8 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.000806767 -0.011851070 0.019274409 -0.002311738 0.001761308 -0.005184403 0.000079362 -0.000714678 0.001086178 0.002116714 -0.000121706 -0.000341335 0.002954961 -0.000374702 0.002028577 -0.000570983 0.001461387 -0.000548051 -0.000139764 -0.000355253 0.000393129 0.000006381 -0.000092162 0.000189877 0.000450190 0.000519000 -0.000269566 0.000289599 0.000270090 -0.000088290 0.000052930 -0.000070608 0.000102232 -0.000054307 -0.000011665 0.000150475 -0.000045750 -0.000134509 0.000099123 -0.003217980 -0.000628448 -0.001324462 0.000090682 0.000547769 -0.000157041 -0.000150447 0.002059655 -0.004082133 0.000072129 0.000740277 -0.000297378 0.016251497 0.039596727 0.008835367 -0.000502839 -0.005981022 -0.001963311 -0.004777755 -0.007811356 0.003998458 0.003755230 -0.004852740 -0.001982208 -0.004462939 -0.002103658 0.001259002 -0.006039305 -0.000732337 0.001553884 0.003030133 -0.003121418 -0.000835962 -0.000951305 -0.005419874 -0.001513408 -0.003208767 0.002712775 0.001456636 0.004280440 0.000712975 -0.000726023 0.001437957 0.004497699 0.000712843 -0.013146907 -0.017446458 -0.037871201 -0.001793299 0.003280417 0.005557632 0.004740167 0.001153315 0.004433687 -0.004105336 0.002302126 0.003324100 0.004448138 -0.000017741 0.001236907 0.005746354 -0.000670173 0.001604402 -0.002789892 0.001960135 0.002626406 0.001532196 0.002190190 0.004658522 0.003203099 -0.001976608 -0.002291407 -0.004211963 0.000519849 -0.000989859 -0.001250115 -0.001797507 -0.004115808 0.039596727 0.006585544 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7529 0.7530 0.7565 0.7613 0.7656 0.7694 0.7658 0.7678 0.7683 0.7687 0.7687 0.7685 0.7683 0.7682 0.7682 0.7684 0.7687 0.7689 0.7691 0.7696 0.7691 0.7688 0.7691 0.7691 0.7690 0.7690 0.7690 0.7690 0.7690 0.7690 0.7690 0.7690 open 1 1 1 -1173.94417690893 -1173.94417858587 -0.000001676945 -1173.94417869254 -0.000000106666 -1173.94417869434 -0.000000001799 -1173.94417869524 -0.000000000903 -1173.94417869527 -0.000000000026 -1173.94417869528 -0.000000000010 -1173.94417870 7 0.7690 1.164085840162e+03 -6.165064073828e+03 2.117704853189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572537182 LenY= 1572377540 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. 0.7690 (Enter /usr/local/CompChem/Gaussian/g16/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 38 39 B P O O O C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H 11 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.05927 -0.05188 0.10797 0.03505 0.00608 0.01268 -0.00008 0.00001 -0.00011 0.01295 -0.00001 -0.00008 -0.00016 0.00452 0.00032 0.00027 0.00001 -0.03925 0.03384 0.02665 -0.00828 -0.00093 -0.00944 -0.00109 0.01374 0.00055 0.00057 -0.00109 -0.04616 0.02626 0.02496 -0.01758 -0.00176 -0.01780 -0.00179 0.02263 0.00085 0.00085 -0.00180 85.01575 -93.95486 -65.45248 -21.24597 -3.68836 14.25752 -0.36486 0.02587 -0.47832 14.55670 -0.04144 -0.34829 -0.70633 5.08440 1.41711 1.21418 0.06034 -44.12830 38.04184 29.95667 -9.30528 -4.16215 -10.61654 -4.87771 15.44621 2.45072 2.56087 -4.87832 -51.89609 29.52681 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2.72716 2.73170 2.73587 2.74077 2.74591 2.74996 2.75269 2.80086 2.81210 2.82679 2.82980 2.83565 2.84440 2.84621 2.87350 2.90794 2.91196 2.92249 2.94315 2.98114 2.98501 2.98771 2.99353 2.99694 3.01307 3.04657 3.06112 3.07970 3.08417 3.10881 3.14906 3.15670 3.16769 3.21788 3.23054 3.31721 3.32599 3.33462 3.35533 3.39124 3.42744 3.45575 3.71201 3.71778 2-A. 5.80708474e-02 1.59021185e+00 1.81466657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1476 4.0419 0.4612 4.0708 -118.8834 -113.9314 -121.3072 -2.3111 -1.5861 -2.4040 -0.8428 4.1092 -3.2665 -2.3111 -1.5861 -2.4040 -4.3922 69.6304 21.0072 -10.6369 23.0199 -3.0511 -2.1391 36.6724 -21.1710 6.5858 -3816.8916 -3180.1923 -754.9982 -35.2648 49.7737 -21.8669 -84.0544 -24.7421 23.9960 -1134.0281 -816.2522 -679.2313 2.8889 -29.0055 -34.4604 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1173.9441787 0.76905 0. 0.750308 4.962E-9 3.73E-6 -1.2014125,1.351687,-0.1502745,0.405925,1.9112676,-3.1440946 C01 [X(C15H19B1O3P1)] -0.0022697 0.6528374 -1.4624891 0.000008561 -0.000007354 0.000003567 -0.000001231 0.000000060 -0.000008806 -0.000003110 0.000015890 0.000002641 -0.000004089 -0.000015205 0.000009342 -0.000000909 -0.000000096 -0.000000778 0.000001529 0.000006460 -0.000002803 -0.000000357 0.000000078 0.000000542 -0.000000605 0.000000094 0.000000696 0.000000325 0.000000142 -0.000000945 -0.000001717 -0.000008699 -0.000001021 -0.000000872 0.000000387 -0.000001093 0.000000412 0.000000471 -0.000000366 0.000000549 0.000001071 -0.000000928 0.000002099 0.000007423 0.000002261 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AuxInfo=1/0/N:6,10,14,25,36,21,23,32,34,19,20,30,31,18,29,1,4,3,5,2/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.4/rA:39nBP4OOOCHHHCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;s1;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:-.1885,-1.2339,1.8608;-.1517,-.1318,.3642;-1.0446,1.2065,.4812;1.2607,.5317,-.0541;-.5993,-.8083,-1.032;2.4795,-.1879,.047;2.5941,-.878,-.8028;3.2909,.5498,.0263;2.5273,-.7547,.9907;-.9287,2.2844,-.4394;-1.7855,2.9462,-.2641;.0076,2.835,-.2722;-.9521,1.9212,-1.4784;-1.9306,-1.2693,-1.237;-2.0688,-1.3741,-2.3204;-2.0833,-2.2433,-.7499;-2.661,-.5442,-.8459;-.6055,-2.7381,1.6626;-.1886,-3.5323,.5743;-1.4363,-3.3625,2.6169;-.5826,-4.8623,.4397;.4636,-3.0991,-.1895;-1.8324,-4.6917,2.4898;-1.7851,-2.7826,3.4758;-1.4083,-5.4499,1.3979;-.2357,-5.4472,-.416;-2.4809,-5.1395,3.2469;-1.7169,-6.4929,1.2961;.3001,-.6079,3.2083;.3751,.7837,3.4503;.7502,-1.4507,4.2511;.8635,1.2967,4.6481;.0227,1.4839,2.6886;1.237,-.9413,5.4513;.7265,-2.5339,4.1073;1.2977,.4376,5.6585;.9002,2.3787,4.7985;1.5777,-1.6263,6.2319;1.6796,.8394,6.5999; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 111 C1[X(C15H19BO3P)] 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 0 0 269.94346099999984 AuxInfo=1/0/N:6,10,14,25,36,21,23,32,34,19,20,30,31,18,29,1,4,3,5,2/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.4/rA:39nBP4OOOCHHHCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;s1;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:-.1885,-1.2339,1.8608;-.1517,-.1318,.3642;-1.0446,1.2065,.4813;1.2607,.5317,-.0541;-.5993,-.8083,-1.032;2.4795,-.1879,.047;2.5941,-.878,-.8028;3.2909,.5498,.0263;2.5273,-.7547,.9907;-.9287,2.2844,-.4394;-1.7855,2.9462,-.2641;.0076,2.835,-.2722;-.9521,1.9212,-1.4784;-1.9306,-1.2693,-1.237;-2.0688,-1.3741,-2.3204;-2.0833,-2.2433,-.7499;-2.661,-.5442,-.8459;-.6055,-2.7381,1.6626;-.1886,-3.5323,.5743;-1.4363,-3.3625,2.6169;-.5826,-4.8623,.4397;.4636,-3.0991,-.1895;-1.8324,-4.6917,2.4898;-1.7851,-2.7826,3.4758;-1.4083,-5.4499,1.3979;-.2357,-5.4472,-.416;-2.4809,-5.1395,3.2469;-1.7169,-6.4929,1.2961;.3001,-.6079,3.2083;.3751,.7837,3.4503;.7502,-1.4506,4.2511;.8635,1.2967,4.6481;.0227,1.4839,2.6886;1.237,-.9413,5.4513;.7265,-2.5339,4.1073;1.2977,.4376,5.6585;.9002,2.3787,4.7985;1.5777,-1.6263,6.2319;1.6796,.8394,6.5999; 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 38 39 11 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2.7500000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "7fos_rad.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 18 18 19 19 20 20 21 21 23 23 25 29 29 30 30 31 31 32 32 34 34 36 2 18 29 3 4 5 10 6 14 7 8 9 11 12 13 15 16 17 19 20 21 22 23 24 25 26 25 27 28 30 31 32 33 34 35 36 37 36 38 39 1.859 1.5735 1.5641 1.6131 1.6156 1.6147 1.4223 1.4191 1.4237 1.1007 1.0968 1.1018 1.0967 1.0991 1.1009 1.0972 1.0997 1.101 1.4102 1.4109 1.3936 1.0939 1.3928 1.0934 1.3947 1.093 1.3953 1.0929 1.0925 1.4145 1.4144 1.3916 1.0929 1.3917 1.0931 1.3956 1.093 1.3957 1.093 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 18 1 1 1 3 3 4 2 2 2 4 4 4 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 1 1 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 1 1 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 18 29 29 3 4 5 4 5 5 10 6 14 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 118.0728 116.7507 125.0255 114.9929 117.9811 116.2481 99.3199 104.889 100.9832 122.4571 121.6123 121.2896 110.6295 107.0339 111.0515 109.2715 109.5244 109.2763 106.8661 110.5201 111.0519 109.8134 109.4742 109.087 106.9119 110.6615 110.8515 109.5893 109.2772 109.5023 123.8621 119.5981 116.538 121.8989 119.4805 118.6206 121.8754 118.9774 119.1453 120.2014 119.7789 120.0179 120.2347 119.7773 119.9876 119.2502 120.3627 120.3868 123.9 119.745 116.3089 121.908 119.5983 118.4819 121.9442 119.1173 118.9347 120.361 119.6762 119.9616 120.3205 119.7048 119.9739 119.157 120.4104 120.4326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 18 29 29 29 2 2 29 29 2 2 18 18 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 1 1 20 20 1 1 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 1 1 31 31 1 1 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 2 2 2 2 18 18 18 18 29 29 29 29 3 3 3 4 4 4 5 5 5 10 10 10 6 6 6 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 3 4 5 3 4 5 19 20 19 20 30 31 30 31 10 10 10 6 6 6 14 14 14 11 12 13 7 8 9 15 16 17 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 124.8312 -118.4256 1.7415 -59.4096 57.3336 177.5007 40.7007 -139.8056 -134.674 44.8197 19.7455 -157.689 -164.8246 17.7409 167.0414 40.0941 -63.9939 38.6916 163.5831 -89.1338 64.976 -63.2343 -166.0784 167.6982 -72.8518 48.3592 79.0605 -161.9808 -42.7791 162.0169 -78.6967 43.0008 179.957 0.026 0.4491 -179.4819 -179.8851 0.6252 -0.355 -179.8447 -0.2543 -179.7677 179.6773 0.1639 0.0658 -179.6873 179.5547 -0.1984 -0.0556 -179.8644 179.4567 -0.3521 0.1477 179.9564 179.9003 -0.291 -177.5559 3.7151 -0.0407 -178.7697 177.789 -1.4902 0.1643 -179.1148 -0.0737 -179.6762 178.669 -0.9335 -0.1743 -179.8468 179.1062 -0.5664 0.0681 -179.8867 179.6695 -0.2853 0.0532 -179.992 179.7249 -0.3203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00121 0.00176 0.00203 0.00230 0.00321 0.00696 0.00757 0.01178 0.01391 0.01452 0.01790 0.01797 0.01831 0.01861 0.01972 0.02345 0.02396 0.02487 0.02561 0.02651 0.02709 0.02718 0.02737 0.02870 0.02927 0.03015 0.03036 0.05481 0.07720 0.08512 0.08527 0.08533 0.08565 0.08598 0.08632 0.10984 0.10996 0.11570 0.11665 0.12021 0.12109 0.12141 0.12246 0.12322 0.12556 0.12817 0.12881 0.12978 0.13164 0.13340 0.13446 0.14293 0.15448 0.15971 0.16231 0.17094 0.18537 0.18835 0.19151 0.19211 0.19221 0.19292 0.19340 0.19376 0.19429 0.19440 0.19510 0.19694 0.19792 0.23424 0.27850 0.28296 0.28368 0.31438 0.32459 0.32814 0.33312 0.34094 0.34174 0.34445 0.34700 0.35080 0.35123 0.35266 0.35656 0.35822 0.36041 0.36139 0.36201 0.36205 0.36240 0.36336 0.36432 0.36479 0.36619 0.37141 0.38639 0.40954 0.41617 0.42151 0.42268 0.42657 0.42917 0.43176 0.47599 0.47846 0.47984 0.48366 0.52147 0.52209 Angle between quadratic step and forces= 76.65 degrees. 1 2 0.00112440 0.00000094 0.00000086 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.51303 2.97341 2.95569 3.04824 3.05305 3.05129 2.68768 2.68162 2.69049 2.08009 2.07266 2.08215 2.07256 2.07690 2.08038 2.07334 2.07811 2.08055 2.66499 2.66623 2.63360 2.06716 2.63201 2.06628 2.63569 2.06541 2.63679 2.06528 2.06443 2.67297 2.67276 2.62976 2.06536 2.62994 2.06557 2.63723 2.06549 2.63742 2.06546 2.06444 2.06076 2.03768 2.18211 2.00700 2.05916 2.02891 1.73346 1.83066 1.76249 2.13728 2.12254 2.11690 1.93085 1.86809 1.93821 1.90715 1.91156 1.90723 1.86517 1.92894 1.93822 1.91661 1.91068 1.90393 1.86596 1.93141 1.93472 1.91269 1.90725 1.91118 2.16180 2.08738 2.03397 2.12754 2.08533 2.07032 2.12713 2.07655 2.07948 2.09791 2.09054 2.09471 2.09849 2.09051 2.09418 2.08131 2.10073 2.10115 2.16246 2.08994 2.02997 2.12770 2.08738 2.06790 2.12833 2.07899 2.07580 2.10070 2.08874 2.09372 2.09999 2.08924 2.09394 2.07968 2.10156 2.10194 2.17872 -2.06692 0.03040 -1.03689 1.00066 3.09797 0.71036 -2.44007 -2.35051 0.78225 0.34462 -2.75219 -2.87673 0.30964 2.91542 0.69977 -1.11690 0.67529 2.85506 -1.55568 1.13405 -1.10365 -2.89862 2.92689 -1.27150 0.84403 1.37987 -2.82710 -0.74664 2.82773 -1.37352 0.75051 3.14084 0.00045 0.00784 -3.13255 -3.13959 0.01091 -0.00620 -3.13888 -0.00444 -3.13754 3.13596 0.00286 0.00115 -3.13613 3.13382 -0.00346 -0.00097 -3.13923 3.13211 -0.00615 0.00258 3.14083 3.13985 -0.00508 -3.09894 0.06484 -0.00071 -3.12012 3.10300 -0.02601 0.00287 -3.12614 -0.00129 -3.13594 3.11836 -0.01629 -0.00304 -3.13892 3.12599 -0.00989 0.00119 -3.13962 3.13582 -0.00498 0.00093 -3.14145 3.13679 -0.00559 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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3.871945 2.153836 3.400382 4.964487 1.092994 2.462179 2.160267 4.307457 0.000000 5.499756 6.571252 6.707742 6.674270 8.133498 6.680957 7.654157 6.774410 5.892645 7.644835 7.972442 7.348665 8.564780 8.882429 9.925810 8.813725 8.729028 6.511282 7.675222 6.574867 8.693347 7.942698 7.734317 5.906181 8.726442 9.613105 8.018722 9.665831 3.937078 3.409524 3.409494 2.164376 4.296366 2.164700 4.301256 1.092455 2.494434 2.495093 0.000000 C15H19BO3P(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 0 0 269.94346099999984 AuxInfo=1/0/N:6,10,14,25,36,21,23,32,34,19,20,30,31,18,29,1,4,3,5,2/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.4/rA:39nBP4OOOCHHHCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;s1;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:.0301,-.3104,-.097;-.2894,1.5177,.0114;-1.158,2.1309,-1.2017;-1.1606,2.0623,1.2583;1.0138,2.4659,.1093;-1.0159,1.5182,2.5609;-.1213,1.9273,3.0549;-1.9077,1.8065,3.1305;-.9467,.4191,2.5252;-1.7234,3.435,-1.1526;-2.0587,3.6748,-2.1689;-2.5787,3.4584,-.4629;-.9782,4.1771,-.8273;1.9453,2.5555,-.9638;2.5309,3.4692,-.8026;2.6159,1.684,-.9693;1.4236,2.624,-1.9309;1.5227,-.8056,-.0442;2.4999,-.2654,.8172;1.9383,-1.8572,-.8881;3.8114,-.7364,.8304;2.2277,.5463,1.4982;3.2467,-2.3344,-.8789;1.2134,-2.3039,-1.5741;4.1927,-1.7747,-.0193;4.5399,-.2948,1.5152;3.5328,-3.1474,-1.5509;5.2195,-2.1474,-.0095;-1.2246,-1.2436,-.1314;-2.5229,-.8073,-.4849;-1.1026,-2.5981,.2569;-3.6202,-1.6625,-.4535;-2.6751,.2241,-.8128;-2.1973,-3.457,.287;-.1224,-2.9802,.5535;-3.4655,-2.9947,-.0678;-4.6065,-1.288,-.7393;-2.0616,-4.4967,.5955;-4.326,-3.6673,-.0447; 0.3388341 0.3009378 0.1885065 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= 398 398 398 398 398 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1173.94417869529 -1173.94417870 1 0.7690 1.164085838648e+03 -6.165064076577e+03 2.117704857452e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572537182 LenY= 1572377540 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. 0.7690 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11756 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= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.63D-14 1.00D-09 XBig12= 2.63D+02 6.16D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.63D-14 1.00D-09 XBig12= 2.57D+01 1.19D+00. 117 vectors produced by pass 2 Test12= 4.63D-14 1.00D-09 XBig12= 6.33D-01 2.03D-01. 117 vectors produced by pass 3 Test12= 4.63D-14 1.00D-09 XBig12= 1.16D-02 1.29D-02. 117 vectors produced by pass 4 Test12= 4.63D-14 1.00D-09 XBig12= 1.41D-04 1.07D-03. 117 vectors produced by pass 5 Test12= 4.63D-14 1.00D-09 XBig12= 1.58D-06 1.69D-04. 117 vectors produced by pass 6 Test12= 4.63D-14 1.00D-09 XBig12= 1.84D-08 9.67D-06. 65 vectors produced by pass 7 Test12= 4.63D-14 1.00D-09 XBig12= 1.46D-10 8.31D-07. 10 vectors produced by pass 8 Test12= 4.63D-14 1.00D-09 XBig12= 1.06D-12 5.18D-08. 3 vectors produced by pass 9 Test12= 4.63D-14 1.00D-09 XBig12= 9.20D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.79D-15 Solved reduced A of dimension 897 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.442 4.561 228.777 9.481 5.256 141.130 264.643 -1.105 238.708 14.953 9.983 173.157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 B P O O O C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H 11 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.05927 -0.05188 0.10797 0.03505 0.00608 0.01268 -0.00008 0.00001 -0.00011 0.01295 -0.00001 -0.00008 -0.00016 0.00452 0.00032 0.00027 0.00001 -0.03925 0.03384 0.02665 -0.00828 -0.00093 -0.00944 -0.00109 0.01374 0.00055 0.00057 -0.00109 -0.04616 0.02626 0.02496 -0.01758 -0.00176 -0.01780 -0.00179 0.02263 0.00085 0.00085 -0.00180 85.01594 -93.95544 -65.45232 -21.24600 -3.68837 14.25743 -0.36485 0.02588 -0.47828 14.55664 -0.04143 -0.34827 -0.70631 5.08435 1.41710 1.21419 0.06036 -44.12851 38.04197 29.95683 -9.30542 -4.16220 -10.61666 -4.87775 15.44639 2.45075 2.56089 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0.374 -0.991 5 O 17 0.9393 0.1547 0.3062 -0.1576 -0.5981 0.7857 -0.3047 0.7863 0.5375 -0.008 -0.0024 0.0104 -1.079 -0.318 1.397 -0.385 -0.113 0.498 -0.36 -0.106 0.466 6 C 13 0.1675 0.8358 -0.5229 0.9841 -0.1732 0.0383 0.0585 0.521 0.8515 -0.0029 -0.0026 0.0055 -1.551 -1.388 2.94 -0.554 -0.495 1.049 -0.517 -0.463 0.981 7 H 1 0.8468 0.2877 0.4474 -0.0638 0.89 -0.4515 -0.5281 0.3538 0.772 -0.0026 -0.0017 0.0042 -1.367 -0.889 2.257 -0.488 -0.317 0.805 -0.456 -0.297 0.753 8 H 1 0.9103 0.1243 0.3948 -0.0147 0.9629 -0.2693 -0.4136 0.2394 0.8784 -0.008 -0.0033 0.0113 -4.289 -1.739 6.028 -1.53 -0.621 2.151 -1.431 -0.58 2.011 9 H 1 0.717 0.2695 -0.6429 0.5459 0.3564 0.7582 -0.4334 0.8946 -0.1084 -0.0085 -0.0082 0.0167 -1.139 -1.1 2.238 -0.406 -0.392 0.799 -0.38 -0.367 0.747 10 C 13 0.8916 0.4216 -0.1652 -0.1173 0.5675 0.815 -0.4373 0.7073 -0.5554 -0.002 -0.0012 0.0032 -1.093 -0.62 1.713 -0.39 -0.221 0.611 -0.365 -0.207 0.572 11 H 1 0.6314 0.5653 0.5309 -0.3752 -0.3764 0.8471 -0.6787 0.734 0.0256 -0.0023 -0.001 0.0033 -1.202 -0.552 1.754 -0.429 -0.197 0.626 -0.401 -0.184 0.585 12 H 1 -0.5227 0.0216 0.8522 0.8485 0.1103 0.5177 -0.0828 0.9937 -0.0759 -0.0022 -0.0014 0.0036 -1.179 -0.754 1.933 -0.421 -0.269 0.69 -0.393 -0.251 0.645 13 H 1 0.2456 0.0415 0.9685 -0.5681 0.8157 0.1091 0.7855 0.577 -0.2239 -0.0041 -0.0026 0.0067 -0.545 -0.355 0.901 -0.195 -0.127 0.321 -0.182 -0.119 0.3 14 C 13 0.1234 0.1041 0.9869 0.7789 -0.6263 -0.0313 0.6148 0.7726 -0.1583 -0.0016 -0.0015 0.0032 -0.86 -0.823 1.683 -0.307 -0.294 0.6 -0.287 -0.274 0.561 15 H 1 -0.0651 0.5635 0.8235 -0.5171 0.6868 -0.5108 0.8535 0.4591 -0.2467 -0.0031 -0.0021 0.0052 -1.661 -1.119 2.78 -0.593 -0.399 0.992 -0.554 -0.373 0.927 16 H 1 0.8462 -0.5327 0.014 0.2589 0.434 0.8629 0.4657 0.7265 -0.5052 -0.0033 -0.0025 0.0058 -1.771 -1.311 3.082 -0.632 -0.468 1.1 -0.591 -0.437 1.028 17 H 1 -0.2807 -0.6248 0.7286 0.9597 -0.1704 0.2236 -0.0156 0.762 0.6474 -0.0566 0.025 0.0316 -7.594 3.36 4.234 -2.71 1.199 1.511 -2.533 1.121 1.412 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2.53478 2.55208 2.63467 2.65478 2.68582 2.70977 2.71092 2.71985 2.72716 2.73170 2.73587 2.74077 2.74591 2.74996 2.75269 2.80086 2.81210 2.82679 2.82980 2.83565 2.84440 2.84621 2.87350 2.90794 2.91196 2.92249 2.94315 2.98114 2.98501 2.98771 2.99353 2.99694 3.01307 3.04657 3.06112 3.07970 3.08417 3.10881 3.14906 3.15670 3.16769 3.21788 3.23054 3.31721 3.32599 3.33462 3.35533 3.39124 3.42744 3.45575 3.71201 3.71778 2-A. 5.80712702e-02 1.59021411e+00 1.81466268e-01 2.66441990e+02 4.56080697e+00 2.28777254e+02 9.48141479e+00 5.25588127e+00 1.41129865e+02 -0.3962 0.0011 0.0014 0.0021 4.0608 6.0462 18.9684 24.3265 47.8749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9060 24.3003 47.8700 61.5331 62.7268 71.6597 77.9444 80.4278 95.9194 109.4204 126.9888 147.0289 156.5118 162.1838 200.2529 205.7005 222.9843 252.6127 277.5960 291.4577 327.1869 385.8368 404.4815 415.0449 422.5176 433.0456 489.1758 535.5999 539.0903 604.2723 636.2200 636.8627 665.5461 722.1504 731.1379 763.5770 779.5017 783.1562 823.6191 832.1394 877.3356 885.0455 902.1569 933.8448 948.6974 961.4201 1012.7686 1016.0091 1017.6243 1020.8482 1032.6555 1035.6875 1065.6962 1067.1357 1108.3940 1114.1963 1118.0423 1124.0077 1153.0536 1174.9903 1175.9786 1181.3092 1183.2282 1184.5295 1186.2596 1204.4922 1210.1179 1211.4156 1213.3328 1213.6340 1270.3400 1319.2737 1325.7003 1362.9806 1365.6384 1469.7689 1470.9205 1471.9006 1474.7095 1476.9141 1478.2855 1479.7449 1481.8905 1487.9116 1488.2702 1490.2301 1526.8854 1531.4504 1641.3122 1647.8228 1670.1000 1678.3604 3044.4981 3053.0193 3055.7237 3144.6699 3158.3843 3159.6560 3184.1804 3184.4263 3187.0856 3190.2670 3190.4365 3192.8202 3196.9960 3202.4089 3206.9607 3209.5006 3212.1493 3220.9044 3221.4314 4.2676 3.6971 3.8861 3.9273 3.2322 3.9604 2.4151 1.1756 1.0763 1.6579 2.0547 2.9854 4.1244 2.8631 4.4083 4.5511 4.6216 5.1417 5.0230 6.1072 4.5134 5.9390 6.6896 2.8627 2.9133 6.0067 3.6660 6.2814 4.0159 7.1996 6.3421 6.4168 6.5602 1.5381 1.5411 3.2693 2.1434 3.2268 7.5384 7.3949 1.2592 1.2598 5.5878 3.3498 1.4454 1.7898 3.7025 5.0785 1.6615 1.3742 1.3272 1.3243 2.2267 2.0262 1.6118 1.6277 6.3554 6.3101 4.5515 1.1149 1.1016 1.3680 2.8416 1.2762 1.2712 1.4187 1.4476 1.1421 1.5525 1.1625 4.1492 2.4576 2.3203 2.0416 2.0578 1.1024 1.1713 1.9615 1.2946 1.5603 1.1042 1.1577 1.0949 1.0491 1.0408 1.0433 2.1975 2.3088 5.3574 5.5504 5.7334 5.9053 1.0328 1.0321 1.0320 1.1086 1.1075 1.1074 1.1061 1.1082 1.0862 1.0881 1.1053 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Gaussian 16 11-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 111 C1[X(C15H19BO3P)] 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 0 0 269.94346099999984 AuxInfo=1/0/N:6,10,14,25,36,21,23,32,34,19,20,30,31,18,29,1,4,3,5,2/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.4/rA:39nBP4OOOCHHHCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;s1;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:-.1885,-1.2339,1.8608;-.1517,-.1318,.3642;-1.0446,1.2065,.4813;1.2607,.5317,-.0541;-.5993,-.8083,-1.032;2.4795,-.1879,.047;2.5941,-.878,-.8028;3.2909,.5498,.0263;2.5273,-.7547,.9907;-.9287,2.2844,-.4394;-1.7855,2.9462,-.2641;.0076,2.835,-.2722;-.9521,1.9212,-1.4784;-1.9306,-1.2693,-1.237;-2.0688,-1.3741,-2.3204;-2.0833,-2.2433,-.7499;-2.661,-.5442,-.8459;-.6055,-2.7381,1.6626;-.1886,-3.5323,.5743;-1.4363,-3.3625,2.6169;-.5826,-4.8623,.4397;.4636,-3.0991,-.1895;-1.8324,-4.6917,2.4898;-1.7851,-2.7826,3.4758;-1.4083,-5.4499,1.3979;-.2357,-5.4472,-.416;-2.4809,-5.1395,3.2469;-1.7169,-6.4929,1.2961;.3001,-.6079,3.2083;.3751,.7837,3.4503;.7502,-1.4506,4.2511;.8635,1.2967,4.6481;.0227,1.4839,2.6886;1.237,-.9413,5.4513;.7265,-2.5339,4.1073;1.2977,.4376,5.6585;.9002,2.3787,4.7985;1.5777,-1.6263,6.2319;1.6796,.8394,6.5999; chk=7fos_rad.chk Mem=12000MB NProc=8 #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 38 39 11 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11.0093053 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 2.7500000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "7fos_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1017 A 897 A 897 1361 1017 77 76 1709.3590930522 39 39 39 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 -0.0298912708 0.000000 1.859014 0.000000 2.931184 1.613061 0.000000 2.980674 1.615605 2.460942 0.000000 2.952653 1.614672 2.558830 2.492261 0.000000 3.391470 2.650915 3.814766 1.419055 3.320882 0.000000 3.868388 3.075471 4.385698 2.079903 3.202382 1.100736 0.000000 4.318926 3.525699 4.408487 2.031886 4.254154 1.096802 1.792070 0.000000 2.891780 2.821017 4.106678 2.085909 3.724229 1.101828 1.798976 1.793014 0.000000 4.268170 2.662183 1.422257 2.830835 3.166067 4.238506 4.747939 4.585926 4.819304 0.000000 4.953653 3.540858 2.032441 3.892677 4.011553 5.301881 5.839158 5.621118 5.819961 1.096750 0.000000 4.598220 3.038398 2.080046 2.631055 3.770779 3.917884 4.556035 4.011324 4.563936 1.099050 1.796641 0.000000 4.657053 2.872344 2.087976 2.975834 2.788125 4.307122 4.568084 4.706137 5.036213 1.100890 1.794400 1.791975 0.000000 3.554270 2.649930 3.141214 3.850645 1.423745 4.718865 4.562348 5.671805 5.010084 3.777353 4.328703 4.640334 3.345879 0.000000 4.586677 3.524963 3.944375 4.455768 2.034612 5.262996 4.928688 6.159118 5.698363 4.268774 4.793086 5.120878 3.579817 1.097166 0.000000 3.380081 3.070920 3.807360 4.400827 2.083566 5.067471 4.872916 6.106229 5.148162 4.682861 5.220647 5.512623 4.376453 1.099687 1.795030 0.000000 3.730369 2.816194 2.727534 4.143008 2.086891 5.229696 5.265919 6.114171 5.507879 3.341706 3.645239 4.343944 3.065729 1.100982 1.792630 1.797184 0.000000 1.573461 2.946992 4.141089 4.137826 3.314397 4.316351 4.447014 5.354414 3.768274 5.454200 6.116826 5.931130 5.629854 3.510176 4.457131 2.872104 3.915521 0.000000 2.633893 3.407159 4.816371 4.360219 3.188889 4.310659 4.084781 5.391729 3.906985 5.950501 6.724794 6.426231 5.876786 3.381795 4.070851 2.646650 4.130167 1.410249 0.000000 2.580584 4.142697 5.058646 5.438064 4.531952 5.658220 5.840477 6.660580 5.015495 6.440895 6.944090 6.988513 6.702438 4.413401 5.360026 3.606398 4.629627 1.410906 2.399468 0.000000 3.916610 4.750664 6.086510 5.721599 4.312901 5.601797 5.244958 6.668213 5.181397 7.208820 7.931840 7.752573 7.059106 4.187868 4.689781 3.244447 4.961712 2.451151 1.393641 2.778203 0.000000 2.847442 3.080589 4.611167 3.719727 2.662193 3.548891 3.138197 4.621067 3.338819 5.566178 6.450505 5.952087 5.372925 3.190262 3.732163 2.744678 4.089208 2.168821 1.093895 3.399268 2.144605 0.000000 3.879988 5.304297 6.280439 6.581997 5.385583 6.696539 6.706683 7.732409 6.062521 7.619865 8.119287 8.225844 7.762205 5.060800 5.848072 4.068556 5.386596 2.450712 2.777625 1.392799 2.407094 3.871302 0.000000 2.748804 4.401938 5.042734 5.720311 5.062057 6.056056 6.411839 6.983540 5.374491 6.460417 6.841486 6.987020 6.882169 4.951983 5.971617 4.270394 4.945236 2.163570 3.395444 1.093430 3.871542 4.311785 2.149160 0.000000 4.413239 5.561448 6.729072 6.709069 5.301273 6.680448 6.462568 7.743388 6.139996 7.963941 8.567265 8.569280 7.925528 4.969207 5.556402 3.918012 5.538029 2.840479 2.417260 2.417440 1.394744 3.398595 1.395329 3.402026 0.000000 4.789312 5.372987 6.762474 6.173939 4.693727 5.936898 5.388417 6.971106 5.624248 7.762561 8.536565 8.286948 7.478938 4.582740 4.855559 3.713474 5.486890 3.434577 2.156346 3.871122 1.092968 2.460480 3.400535 4.964488 2.159890 0.000000 4.736097 6.230004 7.069978 7.553795 6.372565 7.704804 7.766429 8.720960 7.028510 8.432845 8.842466 9.064737 8.632500 5.948732 6.733723 4.951844 6.156377 3.434267 3.870495 2.155514 3.400188 4.964198 1.092897 2.468105 2.160034 4.307262 0.000000 5.505614 6.616791 7.771563 7.748194 6.243732 7.676125 7.383598 8.734414 7.143755 8.981851 9.567378 9.614693 8.892680 5.809357 6.277317 4.730701 6.392708 3.932930 3.409093 3.409209 2.163130 4.298831 2.163911 4.303666 1.092451 2.493737 2.494181 0.000000 1.564083 2.918872 3.540764 3.586707 4.339234 3.862577 4.628635 4.517737 3.146386 4.814656 5.388731 4.904287 5.470776 5.017414 6.063427 4.901274 5.020881 2.783361 3.965927 3.309488 5.152093 4.216385 4.662766 3.024778 5.444379 6.069691 5.317123 6.508310 0.000000 2.629629 3.261894 3.318047 3.623364 4.855385 4.117666 5.076888 4.503433 3.612346 4.368278 4.810502 4.266064 5.229492 5.612671 6.627951 5.731321 5.425769 4.069469 5.216961 4.600697 6.469780 5.322819 5.981258 4.169618 6.800776 7.358347 6.578978 7.871835 1.414474 0.000000 2.577185 4.202567 4.949145 4.767145 5.490478 4.718009 5.410238 5.320383 3.777990 6.226612 6.793321 6.275199 6.862590 6.110629 7.151067 5.802368 6.199880 3.193109 4.328224 3.332674 5.286074 4.745433 4.502935 2.966981 5.366008 6.223049 5.005654 6.343725 1.414363 2.403022 0.000000 3.908976 4.628590 4.583876 4.780594 6.231746 5.097631 6.118623 5.273686 4.511533 5.483697 5.819617 5.225704 6.420375 7.001913 8.018254 7.096072 6.782063 5.229837 6.404847 5.578818 7.598381 6.548747 6.912843 5.003060 7.825724 8.504930 7.387432 8.864118 2.453186 1.391607 2.778226 0.000000 2.848890 2.836176 2.467483 3.156244 4.414037 3.976065 4.937726 4.317642 3.764021 3.366120 3.758511 3.254534 4.301842 5.177447 6.134552 5.490926 4.879397 4.390022 5.447602 5.061668 6.759987 5.429694 6.451211 4.700059 7.196558 7.598987 7.102746 8.282130 2.173102 1.092939 3.403253 2.140491 0.000000 3.874213 5.335093 5.875411 5.699156 6.739669 5.596258 6.400048 5.989443 4.647309 7.056652 7.544127 6.966332 7.810730 7.407796 8.456669 7.153649 7.416726 4.580131 5.703569 4.587225 6.618255 6.088811 5.679527 4.052896 6.614769 7.543026 6.025560 7.537320 2.453604 2.778979 1.391705 2.406941 3.871494 0.000000 2.752086 4.533509 5.502362 5.196266 5.581033 5.006292 5.508163 5.721952 4.015249 6.828506 7.446514 6.965734 7.339351 6.100923 7.104494 5.618858 6.322081 2.791460 3.783646 2.754152 4.537179 4.341818 3.717498 2.601603 4.516721 5.465607 4.220977 5.435612 2.167886 3.400296 1.093055 3.871087 4.318642 2.145593 0.000000 4.407425 5.518645 5.734279 5.713535 7.064972 5.768602 6.720162 5.975590 4.972169 6.749291 7.132800 6.525708 7.628828 7.802836 8.847538 7.725687 7.677486 5.447423 6.619507 5.582722 7.672023 6.885015 6.793204 4.963630 7.754841 8.595422 7.155283 8.726373 2.844623 2.418140 2.417820 1.395564 3.397175 1.395662 3.400365 0.000000 4.781873 5.203109 4.877971 5.204692 6.811730 5.626550 6.697030 5.642187 5.192835 5.548829 5.758864 5.168757 6.560473 7.599262 8.577713 7.813369 7.285968 6.187301 7.346340 6.571138 8.580769 7.421395 7.923874 5.966565 8.841960 9.472358 8.388304 9.890460 3.436367 2.153456 3.871206 1.093012 2.454030 3.400330 4.964095 2.160062 0.000000 4.730746 6.297222 6.926144 6.653692 7.627102 6.413645 7.147067 6.795611 5.397401 8.129106 8.626514 8.041820 8.856290 8.259585 9.300662 7.907537 8.320683 5.184669 6.225813 5.016670 6.977664 6.681701 5.918491 4.499050 6.848612 7.879203 6.142096 7.674615 3.436823 3.871945 2.153836 3.400382 4.964487 1.092994 2.462179 2.160267 4.307457 0.000000 5.499756 6.571252 6.707742 6.674270 8.133498 6.680957 7.654157 6.774410 5.892645 7.644835 7.972442 7.348665 8.564780 8.882429 9.925810 8.813725 8.729028 6.511282 7.675222 6.574867 8.693347 7.942698 7.734317 5.906181 8.726442 9.613105 8.018722 9.665831 3.937078 3.409524 3.409494 2.164376 4.296366 2.164700 4.301256 1.092455 2.494434 2.495093 0.000000 C15H19BO3P(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 0 0 269.94346099999984 AuxInfo=1/0/N:6,10,14,25,36,21,23,32,34,19,20,30,31,18,29,1,4,3,5,2/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(17,18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.4/rA:39nBP4OOOCHHHCHHHCHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;s1;s18;s18;s19;s19;s20;s20;s21s23;s21;s23;s25;s1;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:.0301,-.3104,-.097;-.2894,1.5177,.0114;-1.158,2.1309,-1.2017;-1.1606,2.0623,1.2583;1.0138,2.4659,.1093;-1.0159,1.5182,2.5609;-.1213,1.9273,3.0549;-1.9077,1.8065,3.1305;-.9467,.4191,2.5252;-1.7234,3.435,-1.1526;-2.0587,3.6748,-2.1689;-2.5787,3.4584,-.4629;-.9782,4.1771,-.8273;1.9453,2.5555,-.9638;2.5309,3.4692,-.8026;2.6159,1.684,-.9693;1.4236,2.624,-1.9309;1.5227,-.8056,-.0442;2.4999,-.2654,.8172;1.9383,-1.8572,-.8881;3.8114,-.7364,.8304;2.2277,.5463,1.4982;3.2467,-2.3344,-.8789;1.2134,-2.3039,-1.5741;4.1927,-1.7747,-.0193;4.5399,-.2948,1.5152;3.5328,-3.1474,-1.5509;5.2195,-2.1474,-.0095;-1.2246,-1.2436,-.1314;-2.5229,-.8073,-.4849;-1.1026,-2.5981,.2569;-3.6202,-1.6625,-.4535;-2.6751,.2241,-.8128;-2.1973,-3.457,.287;-.1224,-2.9802,.5535;-3.4655,-2.9947,-.0678;-4.6065,-1.288,-.7393;-2.0616,-4.4967,.5955;-4.326,-3.6673,-.0447; 0.3388341 0.3009378 0.1885065 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= 1010 1010 1010 1010 1010 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -1174.52347201522 -1174.75620227834 -0.232730263119 -1174.99720063098 -0.240998352640 -1174.99753085774 -0.000330226762 -1174.99757091659 -0.000040058850 -1174.99757948158 -0.000008564983 -1174.99758090695 -0.000001425376 -1174.99758136615 -0.000000459194 -1174.99758156928 -0.000000203129 -1174.99758169455 -0.000000125277 -1174.99758173360 -0.000000039043 -1174.99758175649 -0.000000022897 -1174.99758176305 -0.000000006557 -1174.99758176430 -0.000000001254 -1174.99758176436 -0.000000000060 -1174.99758176 15 0.7680 1.169683549457e+03 -6.172957817883e+03 2.118947484880e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570777678 LenY= 1569742372 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. 0.7680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 B P O O O C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H 11 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 0.01111 -0.06166 0.09172 0.02448 0.00477 0.01077 -0.00011 0.00002 -0.00014 0.01029 0.00000 -0.00007 -0.00019 0.00413 0.00038 0.00022 -0.00002 -0.02449 0.02138 0.01541 -0.00308 -0.00090 -0.00419 -0.00104 0.00490 0.00051 0.00055 -0.00104 -0.02730 0.01098 0.00974 -0.00854 -0.00164 -0.00878 -0.00168 0.00804 0.00079 0.00080 -0.00172 15.93676 -111.67897 -55.60173 -14.83687 -2.89009 12.10834 -0.47863 0.08567 -0.63391 11.56376 0.00759 -0.33488 -0.86443 4.64371 1.70234 0.96170 -0.08502 -27.52774 24.03411 17.32004 -3.46176 -4.03329 -4.71297 -4.64505 5.51072 2.26726 2.47524 -4.62879 -30.69322 12.34887 10.94539 -9.59841 -7.32868 -9.87579 -7.52863 9.03973 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29 30 31 32 33 34 35 36 37 38 39 -0.000690 -0.008274 -0.031595 -0.097495 -0.003237 -0.003842 0.000182 -0.001279 -0.001896 -0.010339 -0.001768 -0.002642 -0.000393 0.004408 0.002255 0.002917 0.003167 -0.015138 0.032396 0.007311 -0.012658 -0.000001 -0.010246 0.000724 0.016860 -0.001705 -0.001103 -0.002922 0.005223 -0.008525 -0.010684 0.007667 -0.002274 0.006369 -0.004477 -0.004508 0.002803 0.001822 0.008551 -0.012142 0.009155 0.009013 -0.041262 0.018440 -0.003883 0.000456 -0.002795 -0.007440 0.001421 0.001202 -0.000523 0.000428 -0.002263 -0.000486 -0.001544 -0.002054 0.016748 -0.033123 -0.009607 0.009865 0.003621 0.008748 0.001256 -0.019595 -0.000190 0.000645 -0.000981 0.022870 -0.044317 -0.032075 0.014980 0.001058 0.014849 0.002049 -0.030780 -0.000242 0.000603 -0.001886 -0.013807 -0.051232 -0.004335 0.038127 -0.007809 0.005580 0.003872 0.001386 0.002589 -0.002603 -0.001621 -0.000357 -0.000397 -0.001379 -0.000579 -0.001265 -0.003097 0.040577 -0.046981 -0.053523 0.026093 0.003701 0.026104 0.003782 -0.056155 0.000686 0.000313 -0.002664 -0.027282 0.042548 0.061179 -0.022040 -0.001177 -0.021882 -0.000424 0.047497 -0.000752 0.000080 0.002069 0.9972 0.0696 0.0272 -0.0703 0.9971 0.0278 -0.0252 -0.0296 0.9992 -0.1652 -0.1502 0.3154 -28.284 -25.723 54.007 -10.092 -9.179 19.271 -9.434 -8.58 18.015 1 B 11 0.1286 0.9879 0.0871 0.9915 -0.1264 -0.0305 0.0191 -0.0903 0.9957 -0.2102 -0.1521 0.3622 -45.436 -32.872 78.308 -16.213 -11.729 27.942 -15.156 -10.965 26.121 2 P 31 0.5928 0.703 -0.393 0.1206 0.405 0.9063 0.7963 -0.5846 0.1552 -0.0245 -0.0194 0.0439 1.773 1.404 -3.177 0.633 0.501 -1.133 0.591 0.468 -1.06 3 O 17 0.7304 0.571 0.3748 -0.0932 -0.4603 0.8829 -0.6767 0.6798 0.2829 -0.0731 -0.0663 0.1395 5.292 4.8 -10.092 1.888 1.713 -3.601 1.765 1.601 -3.366 4 O 17 0.0683 0.9921 0.1056 0.9359 -0.0271 -0.3511 0.3455 -0.1228 0.9304 -0.027 -0.0153 0.0423 1.953 1.109 -3.062 0.697 0.396 -1.092 0.651 0.37 -1.021 5 O 17 0.9391 0.1374 0.3149 -0.1671 -0.6182 0.7681 -0.3002 0.7739 0.5576 -0.0082 -0.0027 0.0108 -1.095 -0.357 1.452 -0.391 -0.127 0.518 -0.365 -0.119 0.484 6 C 13 0.2394 0.8214 -0.5177 0.9692 -0.2338 0.0772 0.0577 0.5202 0.8521 -0.003 -0.0027 0.0057 -1.619 -1.43 3.049 -0.578 -0.51 1.088 -0.54 -0.477 1.017 7 H 1 0.8486 0.2668 0.4569 -0.0531 0.9022 -0.4281 -0.5264 0.339 0.7797 -0.0027 -0.0015 0.0042 -1.42 -0.826 2.246 -0.507 -0.295 0.801 -0.474 -0.276 0.749 8 H 1 0.9063 0.1256 0.4035 -0.0263 0.9697 -0.2429 -0.4218 0.2095 0.8822 -0.0083 -0.0035 0.0118 -4.418 -1.876 6.294 -1.577 -0.669 2.246 -1.474 -0.626 2.1 9 H 1 0.7363 0.2761 -0.6178 0.5231 0.347 0.7785 -0.4293 0.8963 -0.1111 -0.0091 -0.0088 0.0179 -1.223 -1.18 2.403 -0.436 -0.421 0.857 -0.408 -0.393 0.802 10 C 13 0.8874 0.4351 -0.1521 -0.1328 0.5574 0.8196 -0.4414 0.7071 -0.5524 -0.0022 -0.0011 0.0032 -1.154 -0.578 1.733 -0.412 -0.206 0.618 -0.385 -0.193 0.578 11 H 1 0.6266 0.562 0.5399 -0.3866 -0.3774 0.8415 -0.6767 0.736 0.0192 -0.0024 -0.001 0.0033 -1.261 -0.525 1.785 -0.45 -0.187 0.637 -0.42 -0.175 0.596 12 H 1 -0.4981 0.0251 0.8667 0.8634 0.1068 0.4931 -0.0802 0.994 -0.0749 -0.0023 -0.0014 0.0037 -1.229 -0.738 1.967 -0.439 -0.263 0.702 -0.41 -0.246 0.656 13 H 1 0.241 0.0591 0.9687 -0.5442 0.8347 0.0845 0.8036 0.5476 -0.2334 -0.0044 -0.0028 0.0072 -0.594 -0.379 0.973 -0.212 -0.135 0.347 -0.198 -0.126 0.324 14 C 13 0.5591 -0.2841 0.7789 -0.555 0.5697 0.6062 0.6159 0.7712 -0.1609 -0.0016 -0.0016 0.0032 -0.856 -0.835 1.691 -0.305 -0.298 0.603 -0.285 -0.279 0.564 15 H 1 -0.0502 0.5533 0.8314 -0.5037 0.7048 -0.4995 0.8624 0.4439 -0.2434 -0.0032 -0.0022 0.0054 -1.69 -1.169 2.859 -0.603 -0.417 1.02 -0.564 -0.39 0.954 16 H 1 0.8598 -0.5067 0.0629 0.2175 0.4749 0.8527 0.4619 0.7195 -0.5185 -0.0034 -0.0025 0.0059 -1.802 -1.333 3.136 -0.643 -0.476 1.119 -0.601 -0.445 1.046 17 H 1 -0.2866 -0.6234 0.7275 0.954 -0.1164 0.2761 -0.0875 0.7732 0.6281 -0.057 0.0251 0.032 -7.654 3.366 4.288 -2.731 1.201 1.53 -2.553 1.123 1.43 18 C 13 0.0341 0.6954 0.7178 0.8729 -0.3705 0.3175 -0.4867 -0.6158 0.6196 -0.0435 -0.0327 0.0762 -5.843 -4.388 10.232 -2.085 -1.566 3.651 -1.949 -1.464 3.413 19 C 13 0.5955 0.3979 0.6979 0.7971 -0.401 -0.4515 0.1002 0.8252 -0.5559 -0.0427 -0.0345 0.0772 -5.727 -4.634 10.361 -2.043 -1.654 3.697 -1.91 -1.546 3.456 20 C 13 -0.2565 -0.6628 0.7035 0.2853 0.6435 0.7103 0.9235 -0.3829 -0.0241 -0.0402 0.0156 0.0246 -5.392 2.094 3.298 -1.924 0.747 1.177 -1.799 0.698 1.1 21 C 13 -0.3944 -0.3732 0.8397 0.7496 -0.6592 0.0591 0.5315 0.6528 0.5398 -0.0065 0.0015 0.0049 -3.447 0.819 2.628 -1.23 0.292 0.938 -1.15 0.273 0.877 22 H 1 -0.2249 -0.6753 0.7024 0.2112 0.67 0.7117 0.9512 -0.3084 0.0081 -0.0388 0.0162 0.0226 -5.213 2.176 3.037 -1.86 0.776 1.084 -1.739 0.726 1.013 23 C 13 -0.2355 -0.4496 0.8617 0.9503 -0.2925 0.1071 0.2038 0.844 0.4961 -0.0041 -0.001 0.0051 -2.206 -0.533 2.739 -0.787 -0.19 0.977 -0.736 -0.178 0.914 24 H 1 0.2551 0.6516 0.7144 0.9381 -0.3457 -0.0197 -0.2341 -0.6752 0.6995 -0.0417 -0.0357 0.0773 -5.591 -4.785 10.376 -1.995 -1.707 3.702 -1.865 -1.596 3.461 25 C 13 0.2633 0.7176 -0.6447 0.3512 0.5512 0.7569 0.8985 -0.4257 -0.1069 -0.002 -9.0E-4 0.003 -1.087 -0.501 1.588 -0.388 -0.179 0.567 -0.363 -0.167 0.53 26 H 1 -0.2684 -0.6002 0.7535 0.1254 0.7537 0.6451 0.9551 -0.2677 0.127 -0.0019 -9.0E-4 0.0028 -1.004 -0.486 1.49 -0.358 -0.173 0.532 -0.335 -0.162 0.497 27 H 1 0.2363 0.6376 0.7333 0.2563 0.687 -0.68 0.9373 -0.3486 0.001 -0.0059 -2.0E-4 0.0061 -3.149 -0.111 3.26 -1.124 -0.04 1.163 -1.05 -0.037 1.087 28 H 1 -0.1932 0.222 0.9557 0.981 0.0628 0.1838 -0.0192 0.973 -0.2299 -0.084 0.0397 0.0443 -11.274 5.329 5.945 -4.023 1.901 2.121 -3.761 1.777 1.983 29 C 13 -0.4835 0.8064 -0.3404 0.837 0.5398 0.0899 -0.2563 0.2414 0.936 -0.0645 -0.0578 0.1223 -8.659 -7.757 16.416 -3.09 -2.768 5.858 -2.888 -2.587 5.476 30 C 13 0.7862 -0.5027 0.3593 0.5894 0.7847 -0.1918 -0.1856 0.3626 0.9133 -0.0635 -0.0595 0.123 -8.526 -7.984 16.51 -3.042 -2.849 5.891 -2.844 -2.663 5.507 31 C 13 -0.1803 0.2532 0.9505 0.7484 -0.5917 0.2996 0.6383 0.7653 -0.0828 -0.0622 0.0274 0.0348 -8.348 3.683 4.665 -2.979 1.314 1.665 -2.785 1.229 1.556 32 C 13 -0.2532 0.0687 0.965 0.8893 0.4091 0.2042 -0.3808 0.9099 -0.1647 -0.004 -0.0014 0.0053 -2.121 -0.726 2.846 -0.757 -0.259 1.016 -0.707 -0.242 0.949 33 H 1 -0.1725 0.2597 0.9501 -0.4037 0.8613 -0.3087 0.8985 0.4368 0.0437 -0.0614 0.0277 0.0337 -8.245 3.717 4.529 -2.942 1.326 1.616 -2.75 1.24 1.511 34 C 13 -0.5571 -0.5743 0.5999 0.2153 0.5978 0.7722 0.8021 -0.5594 0.2094 -0.0041 -0.0023 0.0064 -2.173 -1.245 3.418 -0.775 -0.444 1.22 -0.725 -0.415 1.14 35 H 1 -0.6055 0.7367 -0.301 0.7789 0.6263 -0.0338 -0.1636 0.2549 0.953 -0.0679 -0.0604 0.1283 -9.111 -8.1 17.211 -3.251 -2.89 6.141 -3.039 -2.702 5.741 36 C 13 -0.2375 0.2987 0.9243 0.7862 -0.4997 0.3635 0.5705 0.813 -0.1162 -0.0024 -0.0017 0.0042 -1.302 -0.933 2.235 -0.464 -0.333 0.798 -0.434 -0.311 0.746 37 H 1 -0.1523 0.1381 0.9786 -0.3315 0.9257 -0.1822 0.9311 0.3522 0.0952 -0.0024 -0.0016 0.0039 -1.254 -0.842 2.097 -0.448 -0.301 0.748 -0.418 -0.281 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0.88438 0.89191 0.90355 0.90749 0.90828 0.91333 0.92255 0.92501 0.93094 0.94059 0.94451 0.95169 0.96233 0.96413 0.96667 0.97708 0.98178 0.98432 0.99153 1.00254 1.00700 1.01266 1.02519 1.02967 1.04314 1.04831 1.05330 1.05599 1.05898 1.06448 1.06881 1.07420 1.07582 1.07840 1.08913 1.09388 1.10273 1.11101 1.11252 1.12107 1.12522 1.12856 1.13223 1.13869 1.14420 1.15108 1.15445 1.16148 1.16516 1.17090 1.18400 1.18576 1.19389 1.19748 1.20740 1.20988 1.21251 1.21581 1.22129 1.22870 1.24227 1.25571 1.26190 1.26262 1.27553 1.27856 1.28385 1.28887 1.29659 1.30441 1.31043 1.31892 1.31928 1.32444 1.33283 1.34690 1.34940 1.35231 1.35734 1.36631 1.37456 1.38367 1.38932 1.39109 1.40015 1.40246 1.40530 1.41026 1.41209 1.42310 1.42704 1.43272 1.43781 1.44019 1.45066 1.45394 1.45907 1.46548 1.46803 1.47253 1.47471 1.49266 1.49621 1.49859 1.50206 1.51398 1.51588 1.51981 1.52269 1.53065 1.54331 1.54416 1.55216 1.56055 1.56352 1.57100 1.57723 1.58803 1.59044 1.59356 1.60643 1.60958 1.61872 1.62492 1.63454 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 CECILIA 2025-07-11T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1174.9975818 S2=0.768015 S2-1=0. S2A=0.750276 RMSD=7.910e-09 Dipole=-0.0032966,0.637355,-1.3701338 Quadrupole=-1.6666201,1.55829,0.1083301,0.4033093,1.699533,-2.8674223 PG=C01 [X(C15H19B1O3P1)] 0 -0.1884689822 -1.2339095995 1.860791398 0 -0.151748663 -0.1317844603 0.364160115 0 -1.0445871215 1.2065338871 0.4812496421 0 1.2606835669 0.5317381538 -0.0541143921 0 -0.5992914684 -0.8082648468 -1.0319942064 0 2.4795298412 -0.1879148072 0.047026284 0 2.5941206131 -0.8779955581 -0.8028426262 0 3.2908991034 0.5498003192 0.0262618012 0 2.5273479327 -0.7547375842 0.9906629826 0 -0.9287138237 2.284362127 -0.4394421046 0 -1.7855285101 2.9461611302 -0.2640830787 0 0.0076496924 2.8349554429 -0.2721647427 0 -0.9520862654 1.9211789631 -1.4784368967 0 -1.9306338876 -1.2692868355 -1.2370215591 0 -2.0688027488 -1.3741427528 -2.3203904205 0 -2.0833208202 -2.2432966546 -0.7498836093 0 -2.661032503 -0.5442112646 -0.8459413865 0 -0.605481459 -2.7381059032 1.6626123584 0 -0.1886396477 -3.532254979 0.5743230533 0 -1.4362995519 -3.3624516588 2.6168600804 0 -0.5825500461 -4.8622718555 0.4396919326 0 0.4636267639 -3.0990645919 -0.1895485526 0 -1.8323733447 -4.6916885039 2.4898006393 0 -1.7850580467 -2.782642732 3.4758006379 0 -1.4083004143 -5.449882179 1.3978999565 0 -0.2357270763 -5.4471688307 -0.4159876534 0 -2.4809260846 -5.1395314724 3.2469273512 0 -1.7168826053 -6.4928927208 1.296135085 0 0.3001491078 -0.6078741087 3.208265945 0 0.3750574894 0.7837234679 3.4503025032 0 0.7502167517 -1.4506504434 4.2511414424 0 0.8635196343 1.2967302417 4.6481328141 0 0.0226658392 1.4838612709 2.6886310045 0 1.2369721718 -0.9412955433 5.451336924 0 0.7264536126 -2.5339390816 4.107303296 0 1.2977340668 0.4375642729 5.658523967 0 0.9002102024 2.3787328783 4.7984610085 0 1.5777247575 -1.6263173668 6.2318938853 0 1.6796174137 0.8393847897 6.5998867516