Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 2-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 59 60 285 (5D, 7F) def2SVP 87 87 C1[X(C7H17BO5P)] C1[X(C7H17BO5P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 205.85666099999997 0 2 AuxInfo=1/0/N:28,8,12,16,22,20,25,1,27,26,6,5,7,4/E:(2,3,4)(11,12,13)/CRV:5.3,7.3,8.4,9.1,14.4/rA:31nB4HHP4OOOCHHHCHHHCHHHCHC3HHC3OO1CHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;s20;s20;s20;s22;s22;s25;s25;s26;s28;s28;s28;/rC:-.1423,-1.1704,1.9131;.6813,-.8639,2.7006;.0054,-2.3009,1.6091;.0117,-.1137,.4266;-.4368,1.4084,.6619;1.448,.1524,-.2801;-.7915,-.6562,-.8735;2.2675,-.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;-1.6395,-.9706,2.5772;-2.3796,-1.0046,1.8052;-1.8694,-1.9458,3.4563;-1.6858,-.0242,3.0742;-2.3108,-2.9,3.1592;-1.5275,-1.8712,4.8979;-1.0762,-.6657,5.2728;-1.6408,-2.7965,5.6621;-.6995,-.5375,6.6305;.1276,-1.2218,6.8728;-.3793,.5017,6.7654;-1.5437,-.7663,7.2968; /usr/local/CompChem/Gaussian/g16/g16 Output=103_COOMe_p.log chk=103_COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 1 12 16 16 12 1 1 1 11.0093053 1.0078250 1.0078250 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 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 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 (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 1 1 1 1 4 4 4 5 6 7 8 8 8 12 12 12 16 16 16 20 20 20 22 22 25 25 26 28 28 28 2 3 4 20 5 6 7 12 8 16 9 10 11 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 1.18 1.18 1.8302 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 1.07 1.3329 1.07 1.0925 1.4835 1.3406 1.2054 1.4149 1.1005 1.0957 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 6 6 6 9 9 10 5 5 5 13 13 14 7 7 7 17 17 18 1 1 1 21 21 22 20 20 24 22 22 26 25 26 26 26 29 29 30 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 25 25 25 26 28 28 28 28 28 28 3 4 20 4 20 20 5 6 7 6 7 7 12 8 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 24 25 25 26 27 27 28 29 30 31 30 31 31 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 113.8999 121.5239 114.6032 98.9619 107.2493 98.284 122.698 120.6327 121.1203 110.7209 107.2998 111.128 109.3792 109.1846 109.0846 106.852 110.6399 111.1017 109.7421 109.375 109.0973 106.9832 111.2447 111.0794 109.3944 109.136 108.9566 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 121.9612 124.3567 113.6606 113.237 123.7661 122.9969 116.0705 110.7937 106.3749 110.9897 110.0574 108.3139 110.3162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 20 20 20 2 2 2 3 3 3 4 4 4 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 4 1 1 21 21 23 23 20 20 24 24 22 27 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 20 20 20 20 20 20 22 22 22 22 25 25 26 26 26 4 4 4 4 4 4 4 4 4 20 20 20 20 20 20 20 20 20 5 5 5 6 6 6 7 7 7 12 12 12 8 8 8 16 16 16 22 22 22 22 22 22 25 25 25 25 26 26 28 28 28 5 6 7 5 6 7 5 6 7 21 22 23 21 22 23 21 22 23 12 12 12 8 8 8 16 16 16 13 14 15 9 10 11 17 18 19 24 25 24 25 24 25 26 27 26 27 28 28 29 30 31 -70.7506 47.3938 165.2185 169.2494 -72.6062 45.2185 49.2494 167.3938 -74.7815 165.7209 -74.2791 45.7209 -74.2791 45.7209 165.7209 45.7209 165.7209 -74.2791 170.1633 39.7089 -61.9272 54.0092 179.3112 -71.6432 47.1069 -80.3927 177.4826 167.3473 -73.2301 48.109 73.8275 -166.8715 -47.6955 177.0132 -63.5632 57.9966 -88.2091 90.0 31.7909 -150.0 151.7909 -30.0 6.1704 -173.8089 -175.4884 4.5323 -178.4386 1.5409 61.5124 -178.8871 -58.865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 299 A 285 A 481 299 1098.1512454749 31 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 18 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00207 0.00294 0.00502 0.01007 0.01233 0.01433 0.01657 0.01793 0.02198 0.02470 0.02526 0.03002 0.04038 0.04153 0.04779 0.05675 0.06486 0.06627 0.06996 0.08002 0.09069 0.10147 0.10195 0.10207 0.10245 0.10348 0.10584 0.10593 0.10607 0.10628 0.12651 0.15606 0.15899 0.15963 0.15994 0.15997 0.15999 0.16000 0.16009 0.16015 0.16026 0.16039 0.16124 0.16274 0.17265 0.17675 0.19778 0.20531 0.21381 0.21812 0.22325 0.23204 0.23759 0.25055 0.25094 0.25276 0.26214 0.26418 0.28740 0.30990 0.33371 0.33513 0.33570 0.33586 0.33631 0.33653 0.33778 0.33792 0.33982 0.34015 0.34031 0.34211 0.34555 0.37282 0.37545 0.40193 0.42351 0.42733 0.43416 0.45714 0.47513 0.47664 0.50758 0.54867 0.59504 1.03628 -3.91207315e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.31177 2.32176 3.59128 3.11363 3.01781 3.03355 3.06547 2.68730 2.68555 2.68308 2.08007 2.07186 2.07940 2.07159 2.07688 2.07932 2.07260 2.08054 2.08132 2.08337 2.78796 2.07950 2.06489 2.73599 2.55604 2.29707 2.66564 2.07991 2.07225 2.08018 1.94206 1.75923 1.98962 1.77653 2.00582 1.96359 1.99419 2.02470 2.04388 1.77618 1.84591 1.74272 2.14636 2.11671 2.11254 1.93183 1.86525 1.93515 1.90735 1.91331 1.91017 1.86570 1.92583 1.93480 1.91485 1.91248 1.90973 1.86765 1.93813 1.94131 1.90725 1.90214 1.90652 1.93412 1.88467 1.91349 1.91270 1.89572 1.92329 2.10578 2.17647 1.99463 1.97208 2.17854 2.13255 2.02331 1.94060 1.85773 1.94184 1.91899 1.88515 1.91982 -1.32721 0.73147 2.78427 2.95494 -1.26956 0.78324 0.79884 2.85752 -1.37287 -3.12979 -1.03477 1.06101 -0.85825 1.23676 -2.95065 1.16411 -3.02406 -0.92829 3.03799 0.84213 -0.97142 0.90894 3.08454 -1.30444 0.62388 -1.62086 2.82427 2.94678 -1.25513 0.86334 1.07546 -3.13241 -1.05185 -3.09324 -1.01307 1.11417 -1.46479 1.54933 0.64366 -2.62541 2.72880 -0.54027 0.08788 -3.05969 3.10920 -0.03837 -3.12657 0.02082 1.04462 3.13431 -1.05748 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00007 -0.00003 0.00006 0.00005 0.00000 -0.00008 0.00001 0.00006 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00006 -0.00001 -0.00005 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00021 0.00016 0.00023 0.00023 0.00018 0.00024 0.00013 0.00008 0.00015 -0.00006 -0.00004 -0.00008 -0.00006 -0.00004 -0.00008 0.00004 0.00007 0.00002 0.00039 0.00043 0.00041 0.00014 0.00005 0.00006 -0.00006 -0.00000 -0.00001 0.00014 0.00013 0.00013 0.00026 0.00026 0.00026 0.00007 0.00007 0.00006 -0.00011 -0.00007 -0.00004 -0.00001 -0.00004 0.00000 -0.00002 -0.00000 0.00002 0.00003 0.00003 0.00002 -0.00024 -0.00023 -0.00025 -0.00001 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00004 0.00006 -0.00003 -0.00004 0.00001 -0.00004 0.00004 0.00003 -0.00004 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00005 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00007 0.00010 0.00006 0.00002 0.00005 0.00002 0.00005 0.00009 0.00005 0.00014 0.00013 0.00013 0.00018 0.00017 0.00017 0.00010 0.00009 0.00010 0.00001 -0.00004 -0.00001 -0.00010 -0.00004 -0.00005 0.00002 -0.00000 0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00001 -0.00006 0.00004 0.00004 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00006 0.00002 0.00006 -0.00004 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00008 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00028 0.00027 0.00029 0.00025 0.00023 0.00026 0.00018 0.00017 0.00020 0.00008 0.00009 0.00005 0.00011 0.00013 0.00009 0.00015 0.00016 0.00012 0.00041 0.00039 0.00040 0.00004 0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00010 0.00010 0.00010 0.00029 0.00029 0.00028 0.00006 0.00004 0.00005 -0.00008 -0.00009 -0.00000 -0.00002 -0.00005 -0.00006 0.00003 0.00003 0.00002 0.00002 0.00004 0.00003 -0.00026 -0.00025 -0.00026 2.31176 2.32175 3.59131 3.11363 3.01782 3.03355 3.06547 2.68729 2.68554 2.68307 2.08007 2.07185 2.07940 2.07159 2.07688 2.07932 2.07260 2.08054 2.08132 2.08337 2.78798 2.07950 2.06489 2.73599 2.55604 2.29707 2.66565 2.07991 2.07225 2.08019 1.94209 1.75922 1.98956 1.77654 2.00588 1.96355 1.99416 2.02473 2.04389 1.77617 1.84591 1.74271 2.14635 2.11672 2.11257 1.93183 1.86524 1.93516 1.90736 1.91331 1.91017 1.86571 1.92585 1.93480 1.91484 1.91248 1.90972 1.86764 1.93814 1.94132 1.90724 1.90215 1.90652 1.93420 1.88466 1.91348 1.91268 1.89571 1.92327 2.10578 2.17646 1.99464 1.97208 2.17854 2.13255 2.02332 1.94061 1.85774 1.94184 1.91899 1.88515 1.91981 -1.32693 0.73174 2.78456 2.95519 -1.26933 0.78350 0.79902 2.85769 -1.37267 -3.12971 -1.03468 1.06105 -0.85814 1.23689 -2.95056 1.16425 -3.02390 -0.92817 3.03839 0.84251 -0.97102 0.90898 3.08455 -1.30443 0.62384 -1.62086 2.82428 2.94688 -1.25503 0.86344 1.07575 -3.13212 -1.05157 -3.09318 -1.01304 1.11422 -1.46487 1.54924 0.64365 -2.62543 2.72875 -0.54033 0.08791 -3.05965 3.10922 -0.03835 -3.12653 0.02085 1.04436 3.13406 -1.05774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001210 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.077593e-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 1 1 1 1 4 4 4 5 6 7 8 8 8 12 12 12 16 16 16 20 20 20 22 22 25 25 26 28 28 28 2 3 4 20 5 6 7 12 8 16 9 10 11 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 1.2233 1.2286 1.9004 1.6477 1.597 1.6053 1.6222 1.4221 1.4211 1.4198 1.1007 1.0964 1.1004 1.0962 1.099 1.1003 1.0968 1.101 1.1014 1.1025 1.4753 1.1004 1.0927 1.4478 1.3526 1.2156 1.4106 1.1006 1.0966 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 6 6 6 9 9 10 5 5 5 13 13 14 7 7 7 17 17 18 1 1 1 21 21 22 20 20 24 22 22 26 25 26 26 26 29 29 30 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 25 25 25 26 28 28 28 28 28 28 3 4 20 4 20 20 5 6 7 6 7 7 12 8 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 24 25 25 26 27 27 28 29 30 31 30 31 31 111.272 100.7964 113.997 101.7874 114.9248 112.5054 114.259 116.0067 117.1055 101.7675 105.7626 99.8503 122.9773 121.2783 121.0395 110.686 106.8712 110.8758 109.2831 109.6247 109.4449 106.897 110.3421 110.8558 109.713 109.5773 109.4194 107.0086 111.0467 111.2291 109.2774 108.9846 109.2353 110.817 107.9838 109.6351 109.5896 108.6168 110.1965 120.6522 124.7027 114.2839 112.992 124.8211 122.1861 115.927 111.1884 106.4403 111.2592 109.95 108.0112 109.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 20 20 20 2 2 2 3 3 3 4 4 4 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 4 1 1 21 21 23 23 20 20 24 24 22 27 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 20 20 20 20 20 20 22 22 22 22 25 25 26 26 4 4 4 4 4 4 4 4 4 20 20 20 20 20 20 20 20 20 5 5 5 6 6 6 7 7 7 12 12 12 8 8 8 16 16 16 22 22 22 22 22 22 25 25 25 25 26 26 28 28 5 6 7 5 6 7 5 6 7 21 22 23 21 22 23 21 22 23 12 12 12 8 8 8 16 16 16 13 14 15 9 10 11 17 18 19 24 25 24 25 24 25 26 27 26 27 28 28 29 30 -76.0436 41.9102 159.5268 169.3057 -72.7405 44.8761 45.7699 163.7237 -78.6597 -179.3235 -59.2879 60.7912 -49.1743 70.8613 -169.0596 66.6984 -173.266 -53.1869 174.0638 48.2503 -55.6584 52.0784 176.731 -74.7386 35.7454 -92.8683 161.8188 168.838 -71.9136 49.4659 61.6195 -179.4739 -60.2663 -177.2296 -58.0448 63.8374 -83.9261 88.7701 36.8788 -150.425 156.3485 -30.9553 5.0353 -175.3071 178.1441 -2.1983 -179.1393 1.1928 59.8522 179.5828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0195893999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.85666099999997 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1.92217 1.92965 1.93799 1.94436 1.94786 1.96563 1.97770 1.98275 1.99849 2.00519 2.01453 2.02744 2.03551 2.04626 2.05395 2.09851 2.15908 2.18614 2.20130 2.24332 2.24477 2.25059 2.26126 2.27599 2.33726 2.34853 2.38269 2.38695 2.39406 2.41562 2.42814 2.43197 2.44522 2.45934 2.48155 2.51674 2.56470 2.66421 2.68822 2.70137 2.71530 2.72186 2.72346 2.72435 2.74764 2.75898 2.76569 2.76976 2.79473 2.81197 2.83037 2.83641 2.85593 2.86464 2.89681 2.89946 2.91117 2.91235 2.98507 3.00480 3.02393 3.04672 3.05440 3.06668 3.07374 3.07841 3.09360 3.10019 3.11949 3.15683 3.17312 3.28640 3.30337 3.32526 3.32613 3.35548 3.38330 3.41067 3.46192 3.58276 3.76368 3.80629 2-A. -6.9981 -0.7888 -1.6951 7.2435 -96.3129 -84.7973 -85.5214 -9.1711 -4.5760 -2.7493 -7.4357 4.0799 3.3558 -9.1711 -4.5760 -2.7493 -98.4147 1.2236 1.8483 -13.7537 -64.1575 -24.7305 -35.3418 -9.7054 -12.9962 -6.2022 -4356.2254 -788.5272 -638.8147 -226.7123 -119.0609 -38.2654 -3.1911 -24.7203 -0.0996 -776.4248 -735.2957 -244.1020 -21.9779 18.1613 14.1637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.85666099999997 AuxInfo=1/0/N:28,8,12,16,22,20,25,1,27,26,6,5,7,4/E:(2,3,4)(11,12,13)/CRV:5.3,7.3,8.4,9.1,14.4/rA:31nB4HHP4OOOCHHHCHHHCHHHCHC3HHC3OO1CHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;s20;s20;s20;s22;s22;s25;s25;s26;s28;s28;s28;/rC:-.357,-1.4079,1.784;.5967,-1.1891,2.5182;-.2105,-2.4585,1.1641;-.0652,-.1116,.4253;-.4482,1.3799,.8483;1.4536,.0664,-.0632;-.7887,-.3638,-1.0045;2.232,-1.0492,-.4745;1.7787,-1.5377,-1.3505;3.2216,-.6637,-.7465;2.3349,-1.7783,.3432;-.1909,2.5089,.0227;-.7304,3.3553,.4633;.8859,2.7274,-.0009;-.5515,2.335,-1.0022;-2.0798,-.95,-1.0784;-2.3225,-1.0583,-2.1425;-2.0917,-1.9416,-.6001;-2.8371,-.3081,-.6016;-1.8217,-1.2332,2.5181;-2.6414,-1.4538,1.8146;-1.8774,-2.174,3.6532;-1.9349,-.1988,2.8762;-2.1661,-3.2166,3.499;-1.4274,-1.8732,4.996;-1.0391,-.5864,5.1472;-1.3968,-2.6707,5.9128;-.5705,-.2301,6.4291;.3056,-.8323,6.714;-.2945,.8298,6.3752;-1.3484,-.3781,7.1938; 0.000000 1.223335 0.000000 1.228624 2.024017 0.000000 1.900423 2.445227 2.464768 0.000000 2.942058 3.237284 3.858739 1.596954 0.000000 2.977229 2.995594 3.263590 1.605286 2.484519 0.000000 3.008709 3.874258 3.070080 1.622178 2.566940 2.469692 0.000000 3.454301 3.413117 3.261469 2.639215 3.851427 1.421130 3.142526 0.000000 3.795190 4.060222 3.335958 2.930402 4.278615 2.082390 2.844256 1.100724 0.000000 4.445692 4.221888 4.318789 3.532857 4.493058 2.031267 4.029847 1.096379 1.791844 0.000000 3.075670 2.845875 2.759736 2.923210 4.239735 2.084442 3.684383 1.100369 1.798885 1.793347 0.000000 4.297738 4.530139 5.096876 2.654187 1.422057 2.945735 3.108788 4.333276 4.705335 4.722557 4.986231 0.000000 4.957016 5.160946 5.878992 3.530408 2.032286 3.982997 3.998705 5.390289 5.790343 5.765027 5.980420 1.096238 0.000000 4.672414 4.665625 5.427110 3.024270 2.077672 2.721585 3.656092 4.037180 4.561796 4.184654 4.745487 1.099035 1.795105 0.000000 4.670106 5.111787 5.271356 2.874045 2.084972 3.169987 2.709172 4.413507 4.533144 4.826424 5.202027 1.100328 1.794663 1.795199 0.000000 3.372043 4.489535 3.286101 2.650014 3.435492 3.814267 1.419825 4.354956 3.912466 5.319491 4.711328 4.091950 4.767983 4.845584 3.623913 0.000000 4.404829 5.500972 4.165913 3.547573 4.289805 4.455099 2.032202 4.850359 4.204460 5.730822 5.328152 4.685760 5.367016 5.404800 3.993884 1.096775 0.000000 2.996325 4.185415 2.630301 2.916713 3.978887 4.109708 2.085864 4.416582 3.963106 5.466791 4.528963 4.879313 5.571516 5.570011 4.563259 1.100975 1.792308 0.000000 3.612686 4.722331 3.826374 2.962590 3.264734 4.340600 2.088405 5.124586 4.835206 6.070947 5.459366 3.915036 4.358089 4.841099 3.517182 1.101387 1.789388 1.795599 0.000000 1.647664 2.418849 2.435274 2.953559 3.391670 4.368047 3.772543 5.042016 5.293624 6.034719 4.722841 4.784320 5.144713 5.418801 5.170915 3.616878 4.690698 3.209113 3.408756 0.000000 2.285030 3.324225 2.709537 3.220049 3.711317 4.754595 3.545153 5.399385 5.437158 6.446621 5.199448 4.991839 5.348429 5.763732 5.163060 2.989783 3.989576 2.524144 2.681245 1.102473 0.000000 2.528324 2.894788 3.009102 4.237592 4.747708 5.470503 5.114342 5.932093 6.229709 6.902086 5.371811 6.160684 6.485747 6.709138 6.615290 4.891524 5.918841 4.265062 4.744044 1.475327 2.117241 0.000000 2.268094 2.741845 3.318212 3.083865 2.969003 4.493518 4.049753 5.414093 5.783454 6.318992 5.209789 4.302919 4.461469 4.979688 4.834844 4.027875 5.106423 3.891866 3.594545 1.100422 1.789123 2.123323 0.000000 3.079804 3.564537 3.138507 4.847910 5.577183 6.047223 5.506094 6.310997 6.472844 7.319081 5.682135 6.983274 7.380132 7.542861 7.327166 5.108525 6.042238 4.293465 5.071903 2.239267 2.484006 1.092690 3.089991 0.000000 3.417501 3.271836 4.062836 5.084332 5.361461 6.136561 6.220339 6.632957 7.118310 7.486870 5.984380 6.742762 6.954762 7.175388 7.379336 6.178690 7.240390 5.635860 5.980803 2.589386 3.430866 1.447823 2.748591 2.142755 0.000000 3.528694 3.154590 4.478474 4.844682 4.764096 5.812755 6.160875 6.520587 7.146085 7.273028 5.990326 6.046535 6.129567 6.417980 6.825525 6.322469 7.416847 5.998081 6.029859 2.818334 3.798144 2.335715 2.471899 3.302221 1.352599 0.000000 4.441076 4.206332 4.899200 6.199636 6.554186 7.164424 7.317202 7.522943 8.007729 8.348948 6.763336 7.935726 8.151998 8.326049 8.578436 7.232178 8.267086 6.590385 7.077731 3.710923 4.452546 2.362975 3.952369 2.591586 1.215560 2.249157 0.000000 4.796899 4.192606 5.728505 6.026264 5.809764 6.806983 7.438066 7.495656 8.231176 8.127676 6.919353 6.977707 6.962210 7.225922 7.861624 7.691496 8.787939 7.392835 7.387470 4.227009 5.203799 3.632165 3.806054 4.477768 2.342592 1.410596 2.627920 0.000000 5.007505 4.221006 5.806173 6.340708 6.314169 6.932175 7.809753 7.445242 8.228237 8.011926 6.752764 7.495528 7.594793 7.622223 8.384867 8.150138 9.240925 7.776487 7.979288 4.721355 5.751042 3.991746 4.488853 4.704239 2.652928 2.079303 2.630535 1.100644 0.000000 5.107871 4.443742 6.162409 6.028299 5.556370 6.714983 7.491934 7.538676 8.342084 8.081649 7.078220 6.571456 6.443525 6.756425 7.533777 7.868347 8.957027 7.717899 7.512341 4.633060 5.614391 4.351761 3.999012 5.305497 3.239080 2.016890 3.698996 1.096586 1.799316 0.000000 5.595508 5.128664 6.479209 6.894271 6.645831 7.791832 8.217437 8.489543 9.172231 9.166049 7.903089 7.816588 7.721422 8.148664 8.670109 8.324152 9.411581 7.983921 7.936596 4.776744 5.636010 4.005164 4.360992 4.730465 2.659308 2.080273 2.626715 1.100786 1.781120 1.799957 0.000000 C7H17BO5P(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 0 205.85666099999997 AuxInfo=1/0/N:28,8,12,16,22,20,25,1,27,26,6,5,7,4/E:(2,3,4)(11,12,13)/CRV:5.3,7.3,8.4,9.1,14.4/rA:31nB4HHP4OOOCHHHCHHHCHHHCHC3HHC3OO1CHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;s20;s20;s20;s22;s22;s25;s25;s26;s28;s28;s28;/rC:.092,.6355,.6223;.5252,-.273,1.3177;-.2473,1.5978,1.3067;-1.5888,-.0838,.1035;-1.5006,-1.207,-1.0283;-2.4153,-.841,1.2525;-2.7169,.9656,-.4041;-2.6743,-.2217,2.5051;-3.2759,.6903,2.371;-3.24,-.9435,3.1061;-1.7348,.0278,3.0209;-2.6281,-1.9548,-1.4662;-2.3214,-2.4939,-2.3701;-2.9345,-2.6726,-.6924;-3.4719,-1.2892,-1.7024;-2.3609,2.1166,-1.1554;-3.2835,2.6829,-1.3312;-1.6481,2.7461,-.6006;-1.9206,1.8388,-2.126;1.0461,1.004,-.6694;.614,1.8347,-1.2514;2.3734,1.396,-.1583;1.1361,.1251,-1.3254;2.5622,2.4196,.1745;3.4644,.4778,.092;3.1878,-.7889,-.2934;4.5304,.7853,.5887;4.2031,-1.7401,-.0602;4.4446,-1.8096,1.0113;3.8164,-2.7012,-.4198;5.1259,-1.4796,-.6009; 0.9428573 0.2725085 0.2611969 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= 299 299 299 299 299 MxSgAt= 31 MxSgA2= 31. 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= 299 299 299 299 299 MxSgAt= 31 MxSgA2= 31. 1 0.7569 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 B H H P O O O C H H H C H H H C H H H C H C H H C O O C H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.09494 -0.00124 0.00006 0.04206 -0.00169 0.01136 0.00071 0.00023 0.00001 0.00000 0.00000 -0.00024 -0.00001 0.00000 0.00001 0.00013 -0.00001 0.00000 0.00007 -0.03202 0.01157 0.13206 0.00880 -0.01116 -0.04843 -0.00354 0.05574 -0.00179 0.00076 0.00001 0.00083 136.17845 -5.55856 0.26462 76.17199 1.02455 -6.88634 -0.42786 0.26240 0.03333 0.01093 0.01485 -0.26615 -0.02892 0.01096 0.05416 0.14976 -0.05131 0.00280 0.29500 -36.00115 51.73565 148.46586 39.33594 -49.88299 -54.44100 2.14466 -33.79164 -2.01631 3.37773 0.06420 3.69986 48.59186 -1.98343 0.09442 27.18006 0.36559 -2.45722 -0.15267 0.09363 0.01189 0.00390 0.00530 -0.09497 -0.01032 0.00391 0.01933 0.05344 -0.01831 0.00100 0.10526 -12.84611 18.46057 52.97631 14.03604 -17.79949 -19.42590 0.76527 -12.05770 -0.71947 1.20526 0.02291 1.32020 45.42424 -1.85414 0.08827 25.40824 0.34175 -2.29703 -0.14272 0.08753 0.01112 0.00364 0.00495 -0.08878 -0.00965 0.00366 0.01807 0.04995 -0.01711 0.00094 0.09840 -12.00869 17.25716 49.52288 13.12106 -16.63917 -18.15956 0.71538 -11.27168 -0.67257 1.12669 0.02141 1.23414 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 -0.000857 -0.002685 0.001702 -0.010446 0.001264 0.035140 -0.001043 0.001095 0.001021 0.000473 0.000578 0.000587 0.000377 0.000501 0.000849 0.002478 0.001239 0.002736 0.002250 0.005139 0.008762 -0.322336 -0.003479 -0.050435 0.018497 -0.021569 -0.173868 -0.001247 -0.000553 -0.000737 0.001052 -0.017445 0.004630 -0.008737 -0.019238 -0.001140 -0.014639 -0.002020 -0.001134 -0.000697 -0.000487 -0.001298 -0.000322 -0.000209 -0.000080 -0.000544 -0.001372 -0.000370 -0.000140 -0.001563 -0.029233 -0.005005 -0.364781 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-2.75325080e+00 -3.10340039e-01 -6.66915346e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 1 1 15 8 8 8 6 1 1 1 6 1 1 1 6 1 1 1 6 1 6 1 1 6 8 8 6 1 1 1 -0.009907771 -0.002187775 0.018842912 0.015402702 0.008404473 0.007924960 0.004642265 -0.016358831 -0.014400427 0.013989314 0.019228158 -0.025841519 -0.002404951 -0.006783876 0.002249603 -0.006997000 -0.004945454 0.007852888 -0.001243406 0.003884171 0.002163253 0.001925183 -0.003617021 -0.000015460 -0.000043315 0.000291493 0.000125064 -0.000253249 0.000029923 0.000054243 0.000560708 0.000515691 -0.000779612 -0.001162480 0.001193287 -0.001484016 0.000100202 -0.000265892 0.000087620 -0.000291455 -0.000451600 0.000497491 -0.000004085 -0.000060993 0.000219144 -0.001200705 -0.001463180 -0.002188873 -0.000093503 0.000002596 0.000416556 0.000345378 -0.000726823 -0.001347486 -0.000140890 0.000053358 -0.000737218 0.021307428 0.074196157 -0.071304807 -0.015948869 0.003520809 -0.015436140 -0.017284934 -0.087344312 0.103287300 0.001256768 0.023393098 0.004234102 0.002396309 -0.002714282 0.002114583 -0.006528973 -0.005055945 -0.030311661 0.003304027 0.007769851 0.002882597 -0.001217119 -0.010110677 0.012474054 -0.000302952 -0.000850078 -0.002777671 -0.000160494 0.000087053 0.000430002 0.000071425 0.000343804 0.000193642 -0.000115558 0.000022816 0.000574877 0.103287300 0.019363835 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7577 0.7581 0.7582 0.7584 0.7582 0.7582 0.7581 0.7581 0.7581 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 0.7582 open 1 1 1 -1018.47944426787 -1018.47944461844 -0.000000350570 -1018.47944463936 -0.000000020923 -1018.47944464003 -0.000000000675 -1018.47944464038 -0.000000000342 -1018.47944464040 -0.000000000020 -1018.47944464 6 0.7582 1.011089257426e+03 -4.573800787121e+03 1.453877468208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572677554 LenY= 1572587712 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. 0.7582 (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 B H H P O O O C H H H C H H H C H H H C H C H H C O O C H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.07241 -0.00012 -0.00057 0.03819 -0.00067 0.00502 0.00173 0.00016 0.00001 -0.00000 -0.00000 -0.00011 -0.00000 -0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00002 -0.02749 0.00751 0.15191 0.00589 -0.01159 -0.05188 -0.00178 0.06415 -0.00191 0.00092 0.00002 0.00099 103.86867 -0.55664 -2.54749 69.16566 0.40587 -3.04295 -1.05005 0.17509 0.02422 -0.02029 -0.02067 -0.12775 -0.01386 -0.01859 0.00806 -0.04220 -0.02617 0.04662 0.08569 -30.90786 33.55259 170.77736 26.32242 -51.81627 -58.32243 1.08102 -38.88781 -2.15128 4.11310 0.06787 4.43797 37.06293 -0.19862 -0.90901 24.68003 0.14482 -1.08580 -0.37468 0.06248 0.00864 -0.00724 -0.00737 -0.04558 -0.00495 -0.00663 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-30.727 -2.635 33.362 -10.964 -0.94 11.904 -10.249 -0.879 11.128 24 H 1 -0.298 -0.2383 0.9243 0.3177 0.8884 0.3315 0.9002 -0.3924 0.189 -0.0358 8.0E-4 0.035 -4.804 0.101 4.703 -1.714 0.036 1.678 -1.602 0.034 1.569 25 C 13 0.8262 0.3351 0.4529 -0.3756 0.9268 -5.0E-4 -0.4198 -0.1697 0.8916 -0.0514 -0.0336 0.085 3.717 2.43 -6.147 1.326 0.867 -2.193 1.24 0.811 -2.05 26 O 17 -0.0429 0.983 0.1788 0.9247 -0.0287 0.3795 -0.3782 -0.1816 0.9078 -0.3591 -0.3554 0.7146 25.987 25.72 -51.706 9.273 9.177 -18.45 8.668 8.579 -17.247 27 O 17 0.8513 0.2041 0.4833 -0.4362 -0.2367 0.8682 -0.2916 0.9499 0.1125 -0.0029 -0.0011 0.004 -0.391 -0.148 0.539 -0.139 -0.053 0.192 -0.13 -0.049 0.18 28 C 13 -0.563 0.0275 0.826 0.7535 0.4278 0.4993 -0.3396 0.9035 -0.2615 -0.0028 -0.0019 0.0047 -1.51 -1.011 2.521 -0.539 -0.361 0.899 -0.504 -0.337 0.841 29 H 1 -0.2662 -0.1678 0.9492 0.9325 0.2046 0.2977 -0.2442 0.9644 0.102 -0.0019 -0.0016 0.0035 -0.991 -0.851 1.842 -0.354 -0.304 0.657 -0.331 -0.284 0.614 30 H 1 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2.43999 2.44600 2.48426 2.52214 2.59556 2.63486 2.65867 2.67109 2.71304 2.72246 2.72468 2.72689 2.74464 2.75113 2.75221 2.76631 2.76889 2.81090 2.82039 2.83031 2.85011 2.89324 2.89936 2.90290 2.90725 2.94048 2.98832 3.00955 3.01388 3.04315 3.05090 3.06361 3.06996 3.07992 3.08998 3.09738 3.12309 3.16478 3.22056 3.29778 3.30877 3.32401 3.32818 3.37767 3.41224 3.45574 3.56413 3.74748 3.78249 -77.35804 -19.30568 -19.30376 -19.30346 -19.27160 -19.20730 -10.39109 -10.37397 -10.37186 -10.37099 -10.33274 -10.29215 -10.27183 -6.80739 -6.79863 -4.95212 -4.95169 -4.94625 -1.20304 -1.16893 -1.14607 -1.14386 -1.06919 -0.85845 -0.84882 -0.81152 -0.80276 -0.78788 -0.71468 -0.69243 -0.63212 -0.63131 -0.62858 -0.62229 -0.57565 -0.57346 -0.56316 -0.55859 -0.55307 -0.54981 -0.54633 -0.54537 -0.52470 -0.49292 -0.48151 -0.47233 -0.46117 -0.45039 -0.44639 -0.43762 -0.42830 -0.41913 -0.41447 -0.40443 -0.38773 -0.37142 -0.36808 -0.35182 -0.32816 0.00001 0.09770 0.11683 0.13230 0.14664 0.15401 0.16607 0.17524 0.17662 0.18174 0.19327 0.19405 0.19501 0.20386 0.21119 0.21506 0.21846 0.22484 0.22782 0.22950 0.24107 0.24409 0.25448 0.26324 0.28545 0.29880 0.30732 0.33047 0.34415 0.36517 0.39980 0.41091 0.42543 0.44209 0.45676 0.47968 0.49740 0.50820 0.51526 0.52596 0.53361 0.53534 0.54532 0.55202 0.55598 0.57088 0.59643 0.60587 0.61787 0.64143 0.64660 0.66175 0.66683 0.68866 0.69980 0.70713 0.71141 0.71520 0.71830 0.72357 0.72656 0.72955 0.73828 0.74086 0.74303 0.74608 0.74925 0.75428 0.75902 0.76214 0.76652 0.78057 0.78463 0.78815 0.80433 0.80904 0.82191 0.83763 0.84631 0.87908 0.89222 0.91154 0.91646 0.93116 0.97257 0.99621 1.01011 1.03649 1.05679 1.06759 1.07255 1.10854 1.11581 1.12905 1.13774 1.16805 1.17734 1.18950 1.20218 1.21572 1.22513 1.24353 1.28265 1.30342 1.34001 1.37198 1.39019 1.40622 1.41619 1.41950 1.42434 1.44084 1.49337 1.49948 1.52104 1.54212 1.55802 1.57050 1.57508 1.58871 1.59237 1.61020 1.61636 1.62696 1.63745 1.64819 1.66619 1.69194 1.71839 1.73424 1.78016 1.78406 1.79010 1.79117 1.80448 1.81441 1.82476 1.83107 1.83444 1.84784 1.86282 1.87706 1.88094 1.89321 1.90770 1.91234 1.92549 1.94324 1.94743 1.95024 1.96286 1.97250 1.98069 1.99742 2.00459 2.01762 2.03247 2.03892 2.04206 2.10030 2.12309 2.14460 2.16321 2.21964 2.23468 2.23908 2.25218 2.26711 2.29184 2.33274 2.37926 2.38434 2.39357 2.39578 2.41839 2.43392 2.43586 2.44012 2.44607 2.48609 2.52413 2.60383 2.64199 2.65900 2.67678 2.71400 2.72363 2.72479 2.73284 2.74997 2.75453 2.76136 2.76820 2.77472 2.81144 2.82377 2.83765 2.85025 2.89327 2.89945 2.90300 2.90885 2.94453 2.99276 3.00993 3.01760 3.04320 3.05095 3.06577 3.07031 3.08136 3.09074 3.10133 3.12492 3.16495 3.22488 3.30030 3.30910 3.32612 3.33489 3.37773 3.41230 3.45589 3.56690 3.74905 3.78669 2-A. -2.80646007e+00 -4.43415963e-01 -6.15681359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1333 -1.1271 -1.5649 7.3894 -99.5950 -83.6606 -85.0024 -8.7782 -3.8675 -1.8873 -10.1757 5.7588 4.4169 -8.7782 -3.8675 -1.8873 -113.9406 -12.1787 6.9317 -14.5823 -53.8965 -22.6320 -33.8720 -9.1267 -15.8236 -6.0345 -4406.2004 -865.8149 -660.2955 -218.3507 -113.3865 -23.3114 0.9195 -32.3855 -3.6260 -742.1652 -726.2244 -260.0938 -18.0007 31.2330 2.8716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1018.4794446 0.758154 0. 0.750043 5.923E-9 3.796E-6 3.8601281,-1.604822,-2.2553062,-1.3445597,3.2006388,8.5248091 C01 [X(C7H17B1O5P1)] 0.3067185 1.4269815 -2.5142687 0.000005261 -0.000019879 0.000003378 -0.000006204 0.000001016 0.000004556 0.000000311 0.000004770 -0.000000796 0.000002786 0.000006195 0.000003994 0.000006536 0.000005522 0.000001573 0.000002549 -0.000002006 -0.000008248 -0.000006198 -0.000003317 -0.000003257 -0.000002777 0.000002374 0.000002354 0.000000689 -0.000000877 -0.000000142 0.000000163 -0.000000209 0.000001865 0.000000255 -0.000001556 0.000000277 -0.000003150 -0.000004088 -0.000000876 0.000000659 0.000000308 -0.000001239 0.000000643 0.000000292 -0.000001526 0.000000596 -0.000000074 -0.000000896 0.000000414 0.000001378 0.000001086 0.000001804 -0.000001860 -0.000000401 0.000000135 -0.000000988 -0.000001396 0.000001020 -0.000000040 -0.000000607 0.000008769 0.000006853 -0.000006594 -0.000001670 0.000000426 0.000002680 -0.000007252 -0.000002980 -0.000002705 -0.000005798 -0.000000284 0.000000815 -0.000000397 -0.000000250 0.000001572 0.000005359 -0.000001671 0.000003649 -0.000005449 -0.000003523 0.000000321 -0.000001172 0.000005765 -0.000003665 0.000003625 0.000004395 0.000003161 -0.000001500 0.000000929 0.000000372 0.000000426 0.000001336 0.000000997 -0.000000431 0.000002042 -0.000000301 205.85666099999997 AuxInfo=1/0/N:28,8,12,16,22,20,25,1,27,26,6,5,7,4/E:(2,3,4)(11,12,13)/CRV:5.3,7.3,8.4,9.1,14.4/rA:31nB4HHP4OOOCHHHCHHHCHHHCHC3HHC3OO1CHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;s20;s20;s20;s22;s22;s25;s25;s26;s28;s28;s28;/rC:-.357,-1.4079,1.784;.5967,-1.1891,2.5182;-.2105,-2.4585,1.1641;-.0652,-.1116,.4253;-.4482,1.3799,.8483;1.4536,.0664,-.0632;-.7887,-.3638,-1.0045;2.232,-1.0492,-.4745;1.7787,-1.5377,-1.3505;3.2216,-.6637,-.7465;2.3349,-1.7783,.3432;-.1909,2.5089,.0227;-.7304,3.3553,.4633;.8859,2.7274,-.0009;-.5515,2.335,-1.0022;-2.0798,-.95,-1.0784;-2.3225,-1.0583,-2.1425;-2.0917,-1.9416,-.6001;-2.8371,-.3081,-.6016;-1.8217,-1.2332,2.5181;-2.6414,-1.4538,1.8146;-1.8774,-2.174,3.6532;-1.9349,-.1988,2.8762;-2.1661,-3.2166,3.499;-1.4274,-1.8732,4.996;-1.0391,-.5864,5.1472;-1.3968,-2.6707,5.9128;-.5705,-.2301,6.4291;.3056,-.8323,6.714;-.2945,.8298,6.3752;-1.3484,-.3781,7.1938; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 87 C1[X(C7H17BO5P)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.85666099999997 AuxInfo=1/0/N:28,8,12,16,22,20,25,1,27,26,6,5,7,4/E:(2,3,4)(11,12,13)/CRV:5.3,7.3,8.4,9.1,14.4/rA:31nB4HHP4OOOCHHHCHHHCHHHCHC3HHC3OO1CHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;s20;s20;s20;s22;s22;s25;s25;s26;s28;s28;s28;/rC:-.357,-1.4079,1.784;.5967,-1.1891,2.5182;-.2105,-2.4585,1.1641;-.0652,-.1116,.4253;-.4482,1.3799,.8483;1.4536,.0664,-.0632;-.7887,-.3638,-1.0045;2.232,-1.0492,-.4745;1.7787,-1.5377,-1.3505;3.2216,-.6637,-.7465;2.3349,-1.7783,.3432;-.1909,2.5089,.0227;-.7304,3.3553,.4633;.8859,2.7274,-.0009;-.5515,2.335,-1.0022;-2.0798,-.95,-1.0784;-2.3225,-1.0583,-2.1425;-2.0917,-1.9416,-.6001;-2.8371,-.3081,-.6016;-1.8217,-1.2332,2.5181;-2.6414,-1.4538,1.8146;-1.8774,-2.174,3.6532;-1.9349,-.1988,2.8762;-2.1661,-3.2166,3.499;-1.4274,-1.8732,4.996;-1.0391,-.5864,5.1472;-1.3968,-2.6707,5.9128;-.5705,-.2301,6.4291;.3056,-.8323,6.714;-.2945,.8298,6.3752;-1.3484,-.3781,7.1938; 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 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 1 12 16 16 12 1 1 1 11.0093053 1.0078250 1.0078250 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 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 1 1 1 2.7500000 1.0000000 1.0000000 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 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "103_COOMe_p.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 1 1 1 1 4 4 4 5 6 7 8 8 8 12 12 12 16 16 16 20 20 20 22 22 25 25 26 28 28 28 2 3 4 20 5 6 7 12 8 16 9 10 11 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 1.2233 1.2286 1.9004 1.6477 1.597 1.6053 1.6222 1.4221 1.4211 1.4198 1.1007 1.0964 1.1004 1.0962 1.099 1.1003 1.0968 1.101 1.1014 1.1025 1.4753 1.1004 1.0927 1.4478 1.3526 1.2156 1.4106 1.1006 1.0966 1.1008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 6 6 6 9 9 10 5 5 5 13 13 14 7 7 7 17 17 18 1 1 1 21 21 22 20 20 24 22 22 26 25 26 26 26 29 29 30 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 25 25 25 26 28 28 28 28 28 28 3 4 20 4 20 20 5 6 7 6 7 7 12 8 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 24 25 25 26 27 27 28 29 30 31 30 31 31 111.272 100.7964 113.997 101.7874 114.9248 112.5054 114.259 116.0067 117.1055 101.7675 105.7626 99.8503 122.9773 121.2783 121.0395 110.686 106.8712 110.8758 109.2831 109.6247 109.4449 106.897 110.3421 110.8558 109.713 109.5773 109.4194 107.0086 111.0467 111.2291 109.2774 108.9846 109.2353 110.817 107.9838 109.6351 109.5896 108.6168 110.1965 120.6522 124.7027 114.2839 112.992 124.8211 122.1861 115.927 111.1884 106.4403 111.2592 109.95 108.0112 109.9977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 20 20 20 2 2 2 3 3 3 4 4 4 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 4 1 1 21 21 23 23 20 20 24 24 22 27 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 20 20 20 20 20 20 22 22 22 22 25 25 26 26 26 4 4 4 4 4 4 4 4 4 20 20 20 20 20 20 20 20 20 5 5 5 6 6 6 7 7 7 12 12 12 8 8 8 16 16 16 22 22 22 22 22 22 25 25 25 25 26 26 28 28 28 5 6 7 5 6 7 5 6 7 21 22 23 21 22 23 21 22 23 12 12 12 8 8 8 16 16 16 13 14 15 9 10 11 17 18 19 24 25 24 25 24 25 26 27 26 27 28 28 29 30 31 -76.0436 41.9102 159.5268 169.3057 -72.7405 44.8761 45.7699 163.7237 -78.6597 -179.3235 -59.2879 60.7912 -49.1743 70.8613 -169.0596 66.6984 -173.266 -53.1869 174.0638 48.2503 -55.6584 52.0784 176.731 -74.7386 35.7454 -92.8683 161.8188 168.838 -71.9136 49.4659 61.6195 -179.4739 -60.2663 -177.2296 -58.0448 63.8374 -83.9261 88.7701 36.8788 -150.425 156.3485 -30.9553 5.0353 -175.3071 178.1441 -2.1983 -179.1393 1.1928 59.8522 179.5828 -60.589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00137 0.00160 0.00178 0.00243 0.00253 0.00302 0.00352 0.00628 0.00819 0.00947 0.01159 0.01837 0.01839 0.02685 0.03455 0.03852 0.04088 0.04909 0.05567 0.06153 0.06637 0.07961 0.08230 0.08480 0.08526 0.08548 0.08574 0.08611 0.08633 0.08710 0.09849 0.10310 0.11572 0.12112 0.12720 0.12944 0.13220 0.13315 0.13454 0.13977 0.14560 0.14694 0.15344 0.16541 0.17480 0.18857 0.18929 0.19003 0.19044 0.19193 0.19234 0.19347 0.19418 0.19618 0.21156 0.21655 0.22264 0.22575 0.25791 0.27952 0.32999 0.33363 0.33699 0.34086 0.34116 0.34213 0.34242 0.34288 0.34389 0.34603 0.35019 0.35054 0.35307 0.35326 0.35389 0.35710 0.36666 0.36799 0.39292 0.40317 0.41089 0.41592 0.42088 0.43494 0.48457 0.86653 Angle between quadratic step and forces= 70.30 degrees. 1 2 0.00057363 0.00000020 0.00000015 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 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 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 2.31177 2.32176 3.59128 3.11363 3.01781 3.03355 3.06547 2.68730 2.68555 2.68308 2.08007 2.07186 2.07940 2.07159 2.07688 2.07932 2.07260 2.08054 2.08132 2.08337 2.78796 2.07950 2.06489 2.73599 2.55604 2.29707 2.66564 2.07991 2.07225 2.08018 1.94206 1.75923 1.98962 1.77653 2.00582 1.96359 1.99419 2.02470 2.04388 1.77618 1.84591 1.74272 2.14636 2.11671 2.11254 1.93183 1.86525 1.93515 1.90735 1.91331 1.91017 1.86570 1.92583 1.93480 1.91485 1.91248 1.90973 1.86765 1.93813 1.94131 1.90725 1.90214 1.90652 1.93412 1.88467 1.91349 1.91270 1.89572 1.92329 2.10578 2.17647 1.99463 1.97208 2.17854 2.13255 2.02331 1.94060 1.85773 1.94184 1.91899 1.88515 1.91982 -1.32721 0.73147 2.78427 2.95494 -1.26956 0.78324 0.79884 2.85752 -1.37287 -3.12979 -1.03477 1.06101 -0.85825 1.23676 -2.95065 1.16411 -3.02406 -0.92829 3.03799 0.84213 -0.97142 0.90894 3.08454 -1.30444 0.62388 -1.62086 2.82427 2.94678 -1.25513 0.86334 1.07546 -3.13241 -1.05185 -3.09324 -1.01307 1.11417 -1.46479 1.54933 0.64366 -2.62541 2.72880 -0.54027 0.08788 -3.05969 3.10920 -0.03837 -3.12657 0.02082 1.04462 3.13431 -1.05748 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00009 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00009 0.00010 -0.00007 -0.00003 0.00003 -0.00011 0.00003 0.00007 -0.00006 -0.00004 -0.00000 -0.00002 -0.00002 0.00004 0.00012 -0.00001 -0.00001 0.00004 0.00001 -0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00005 0.00000 0.00006 -0.00004 -0.00003 -0.00004 0.00003 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00048 0.00051 0.00050 0.00036 0.00039 0.00039 0.00040 0.00043 0.00043 0.00036 0.00035 0.00033 0.00045 0.00044 0.00042 0.00035 0.00034 0.00032 0.00061 0.00053 0.00056 0.00008 0.00013 0.00012 -0.00037 -0.00037 -0.00032 0.00011 0.00011 0.00010 0.00075 0.00075 0.00074 0.00009 0.00006 0.00009 -0.00019 -0.00026 -0.00014 -0.00022 -0.00023 -0.00031 0.00010 0.00009 0.00003 0.00002 0.00007 0.00009 -0.00048 -0.00046 -0.00047 -0.00002 -0.00002 0.00009 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00009 0.00010 -0.00007 -0.00003 0.00003 -0.00011 0.00003 0.00007 -0.00006 -0.00004 -0.00000 -0.00002 -0.00002 0.00004 0.00012 -0.00001 -0.00001 0.00004 0.00001 -0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00005 0.00000 0.00006 -0.00004 -0.00003 -0.00004 0.00003 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00048 0.00051 0.00050 0.00036 0.00039 0.00039 0.00040 0.00043 0.00043 0.00036 0.00035 0.00033 0.00045 0.00044 0.00042 0.00035 0.00034 0.00032 0.00061 0.00053 0.00056 0.00008 0.00013 0.00012 -0.00037 -0.00037 -0.00032 0.00011 0.00011 0.00010 0.00075 0.00075 0.00074 0.00009 0.00006 0.00009 -0.00019 -0.00026 -0.00014 -0.00022 -0.00023 -0.00031 0.00010 0.00009 0.00003 0.00002 0.00007 0.00009 -0.00048 -0.00046 -0.00047 2.31175 2.32174 3.59137 3.11366 3.01781 3.03356 3.06549 2.68729 2.68553 2.68306 2.08007 2.07186 2.07940 2.07159 2.07688 2.07932 2.07261 2.08054 2.08132 2.08337 2.78798 2.07950 2.06489 2.73601 2.55604 2.29707 2.66565 2.07991 2.07225 2.08019 1.94215 1.75933 1.98955 1.77649 2.00584 1.96348 1.99422 2.02477 2.04382 1.77614 1.84591 1.74270 2.14634 2.11674 2.11266 1.93182 1.86525 1.93518 1.90736 1.91331 1.91015 1.86571 1.92585 1.93480 1.91485 1.91249 1.90972 1.86764 1.93814 1.94132 1.90723 1.90215 1.90652 1.93418 1.88468 1.91355 1.91266 1.89569 1.92325 2.10581 2.17644 1.99462 1.97209 2.17854 2.13255 2.02333 1.94060 1.85774 1.94183 1.91900 1.88515 1.91981 -1.32673 0.73198 2.78477 2.95531 -1.26917 0.78362 0.79924 2.85795 -1.37244 -3.12943 -1.03442 1.06134 -0.85781 1.23720 -2.95023 1.16445 -3.02372 -0.92797 3.03860 0.84266 -0.97086 0.90902 3.08467 -1.30432 0.62350 -1.62123 2.82395 2.94688 -1.25502 0.86345 1.07621 -3.13166 -1.05111 -3.09315 -1.01301 1.11426 -1.46497 1.54907 0.64352 -2.62563 2.72856 -0.54058 0.08798 -3.05960 3.10923 -0.03835 -3.12650 0.02091 1.04414 3.13386 -1.05795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001782 0.000574 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.335546e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 4 5 6 7 8 8 8 12 12 12 16 16 16 20 20 20 22 22 25 25 26 28 28 28 2 3 4 20 5 6 7 12 8 16 9 10 11 13 14 15 17 18 19 21 22 23 24 25 26 27 28 29 30 31 1.2233 1.2286 1.9004 1.6477 1.597 1.6053 1.6222 1.4221 1.4211 1.4198 1.1007 1.0964 1.1004 1.0962 1.099 1.1003 1.0968 1.101 1.1014 1.1025 1.4753 1.1004 1.0927 1.4478 1.3526 1.2156 1.4106 1.1006 1.0966 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 6 6 6 9 9 10 5 5 5 13 13 14 7 7 7 17 17 18 1 1 1 21 21 22 20 20 24 22 22 26 25 26 26 26 29 29 30 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 22 22 22 25 25 25 26 28 28 28 28 28 28 3 4 20 4 20 20 5 6 7 6 7 7 12 8 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 21 22 23 22 23 23 24 25 25 26 27 27 28 29 30 31 30 31 31 111.272 100.7964 113.997 101.7874 114.9248 112.5054 114.259 116.0067 117.1055 101.7675 105.7626 99.8503 122.9773 121.2783 121.0395 110.686 106.8712 110.8758 109.2831 109.6247 109.4449 106.897 110.3421 110.8558 109.713 109.5773 109.4194 107.0086 111.0467 111.2291 109.2774 108.9846 109.2353 110.817 107.9838 109.6351 109.5896 108.6168 110.1965 120.6522 124.7027 114.2839 112.992 124.8211 122.1861 115.927 111.1884 106.4403 111.2592 109.95 108.0112 109.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 20 20 20 2 2 2 3 3 3 4 4 4 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 4 1 1 21 21 23 23 20 20 24 24 22 27 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 20 20 20 20 20 20 22 22 22 22 25 25 26 26 4 4 4 4 4 4 4 4 4 20 20 20 20 20 20 20 20 20 5 5 5 6 6 6 7 7 7 12 12 12 8 8 8 16 16 16 22 22 22 22 22 22 25 25 25 25 26 26 28 28 5 6 7 5 6 7 5 6 7 21 22 23 21 22 23 21 22 23 12 12 12 8 8 8 16 16 16 13 14 15 9 10 11 17 18 19 24 25 24 25 24 25 26 27 26 27 28 28 29 30 -76.0436 41.9102 159.5268 169.3057 -72.7405 44.8761 45.7699 163.7237 -78.6597 -179.3235 -59.2879 60.7912 -49.1743 70.8613 -169.0596 66.6984 -173.266 -53.1869 174.0638 48.2503 -55.6584 52.0784 176.731 -74.7386 35.7454 -92.8683 161.8188 168.838 -71.9136 49.4659 61.6195 -179.4739 -60.2663 -177.2296 -58.0448 63.8374 -83.9261 88.7701 36.8788 -150.425 156.3485 -30.9553 5.0353 -175.3071 178.1441 -2.1983 -179.1393 1.1928 59.8522 179.5828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 299 A 285 A 285 481 299 60 59 1090.3739675171 31 31 31 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 -0.0193506710 0.000000 1.223335 0.000000 1.228624 2.024017 0.000000 1.900423 2.445227 2.464768 0.000000 2.942058 3.237284 3.858739 1.596954 0.000000 2.977229 2.995594 3.263590 1.605286 2.484519 0.000000 3.008709 3.874258 3.070080 1.622178 2.566940 2.469692 0.000000 3.454301 3.413117 3.261469 2.639215 3.851427 1.421130 3.142526 0.000000 3.795190 4.060222 3.335958 2.930402 4.278615 2.082390 2.844256 1.100724 0.000000 4.445692 4.221888 4.318789 3.532857 4.493058 2.031267 4.029847 1.096379 1.791844 0.000000 3.075670 2.845875 2.759736 2.923210 4.239735 2.084442 3.684383 1.100369 1.798885 1.793347 0.000000 4.297738 4.530139 5.096876 2.654187 1.422057 2.945735 3.108788 4.333276 4.705335 4.722557 4.986231 0.000000 4.957016 5.160946 5.878992 3.530408 2.032286 3.982997 3.998705 5.390289 5.790343 5.765027 5.980420 1.096238 0.000000 4.672414 4.665625 5.427110 3.024270 2.077672 2.721585 3.656092 4.037180 4.561796 4.184654 4.745487 1.099035 1.795105 0.000000 4.670106 5.111787 5.271356 2.874045 2.084972 3.169987 2.709172 4.413507 4.533144 4.826424 5.202027 1.100328 1.794663 1.795199 0.000000 3.372043 4.489535 3.286101 2.650014 3.435492 3.814267 1.419825 4.354956 3.912466 5.319491 4.711328 4.091950 4.767983 4.845584 3.623913 0.000000 4.404829 5.500972 4.165913 3.547573 4.289805 4.455099 2.032202 4.850359 4.204460 5.730822 5.328152 4.685760 5.367016 5.404800 3.993884 1.096775 0.000000 2.996325 4.185415 2.630301 2.916713 3.978887 4.109708 2.085864 4.416582 3.963106 5.466791 4.528963 4.879313 5.571516 5.570011 4.563259 1.100975 1.792308 0.000000 3.612686 4.722331 3.826374 2.962590 3.264734 4.340600 2.088405 5.124586 4.835206 6.070947 5.459366 3.915036 4.358089 4.841099 3.517182 1.101387 1.789388 1.795599 0.000000 1.647664 2.418849 2.435274 2.953559 3.391670 4.368047 3.772543 5.042016 5.293624 6.034719 4.722841 4.784320 5.144713 5.418801 5.170915 3.616878 4.690698 3.209113 3.408756 0.000000 2.285030 3.324225 2.709537 3.220049 3.711317 4.754595 3.545153 5.399385 5.437158 6.446621 5.199448 4.991839 5.348429 5.763732 5.163060 2.989783 3.989576 2.524144 2.681245 1.102473 0.000000 2.528324 2.894788 3.009102 4.237592 4.747708 5.470503 5.114342 5.932093 6.229709 6.902086 5.371811 6.160684 6.485747 6.709138 6.615290 4.891524 5.918841 4.265062 4.744044 1.475327 2.117241 0.000000 2.268094 2.741845 3.318212 3.083865 2.969003 4.493518 4.049753 5.414093 5.783454 6.318992 5.209789 4.302919 4.461469 4.979688 4.834844 4.027875 5.106423 3.891866 3.594545 1.100422 1.789123 2.123323 0.000000 3.079804 3.564537 3.138507 4.847910 5.577183 6.047223 5.506094 6.310997 6.472844 7.319081 5.682135 6.983274 7.380132 7.542861 7.327166 5.108525 6.042238 4.293465 5.071903 2.239267 2.484006 1.092690 3.089991 0.000000 3.417501 3.271836 4.062836 5.084332 5.361461 6.136561 6.220339 6.632957 7.118310 7.486870 5.984380 6.742762 6.954762 7.175388 7.379336 6.178690 7.240390 5.635860 5.980803 2.589386 3.430866 1.447823 2.748591 2.142755 0.000000 3.528694 3.154590 4.478474 4.844682 4.764096 5.812755 6.160875 6.520587 7.146085 7.273028 5.990326 6.046535 6.129567 6.417980 6.825525 6.322469 7.416847 5.998081 6.029859 2.818334 3.798144 2.335715 2.471899 3.302221 1.352599 0.000000 4.441076 4.206332 4.899200 6.199636 6.554186 7.164424 7.317202 7.522943 8.007729 8.348948 6.763336 7.935726 8.151998 8.326049 8.578436 7.232178 8.267086 6.590385 7.077731 3.710923 4.452546 2.362975 3.952369 2.591586 1.215560 2.249157 0.000000 4.796899 4.192606 5.728505 6.026264 5.809764 6.806983 7.438066 7.495656 8.231176 8.127676 6.919353 6.977707 6.962210 7.225922 7.861624 7.691496 8.787939 7.392835 7.387470 4.227009 5.203799 3.632165 3.806054 4.477768 2.342592 1.410596 2.627920 0.000000 5.007505 4.221006 5.806173 6.340708 6.314169 6.932175 7.809753 7.445242 8.228237 8.011926 6.752764 7.495528 7.594793 7.622223 8.384867 8.150138 9.240925 7.776487 7.979288 4.721355 5.751042 3.991746 4.488853 4.704239 2.652928 2.079303 2.630535 1.100644 0.000000 5.107871 4.443742 6.162409 6.028299 5.556370 6.714983 7.491934 7.538676 8.342084 8.081649 7.078220 6.571456 6.443525 6.756425 7.533777 7.868347 8.957027 7.717899 7.512341 4.633060 5.614391 4.351761 3.999012 5.305497 3.239080 2.016890 3.698996 1.096586 1.799316 0.000000 5.595508 5.128664 6.479209 6.894271 6.645831 7.791832 8.217437 8.489543 9.172231 9.166049 7.903089 7.816588 7.721422 8.148664 8.670109 8.324152 9.411581 7.983921 7.936596 4.776744 5.636010 4.005164 4.360992 4.730465 2.659308 2.080273 2.626715 1.100786 1.781120 1.799957 0.000000 C7H17BO5P(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 0 205.85666099999997 AuxInfo=1/0/N:28,8,12,16,22,20,25,1,27,26,6,5,7,4/E:(2,3,4)(11,12,13)/CRV:5.3,7.3,8.4,9.1,14.4/rA:31nB4HHP4OOOCHHHCHHHCHHHCHC3HHC3OO1CHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;s20;s20;s20;s22;s22;s25;s25;s26;s28;s28;s28;/rC:.092,.6355,.6223;.5252,-.273,1.3177;-.2473,1.5978,1.3067;-1.5888,-.0838,.1035;-1.5006,-1.207,-1.0283;-2.4153,-.841,1.2525;-2.7169,.9656,-.4041;-2.6743,-.2217,2.5051;-3.2759,.6903,2.371;-3.24,-.9435,3.1061;-1.7348,.0278,3.0209;-2.6281,-1.9548,-1.4662;-2.3214,-2.4939,-2.3701;-2.9345,-2.6726,-.6924;-3.4719,-1.2892,-1.7024;-2.3609,2.1166,-1.1554;-3.2835,2.6829,-1.3312;-1.6481,2.7461,-.6006;-1.9206,1.8388,-2.126;1.0461,1.004,-.6694;.614,1.8347,-1.2514;2.3734,1.396,-.1583;1.1361,.1251,-1.3254;2.5622,2.4196,.1745;3.4644,.4778,.092;3.1878,-.7889,-.2934;4.5304,.7853,.5887;4.2031,-1.7401,-.0602;4.4446,-1.8096,1.0113;3.8164,-2.7012,-.4198;5.1259,-1.4796,-.6009; 0.9428573 0.2725085 0.2611969 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= 299 299 299 299 299 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -1018.47944464038 -1018.47944464 1 0.7582 1.011089255907e+03 -4.573800788629e+03 1.453877471235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572677554 LenY= 1572587712 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. 0.7582 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9365 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.80D-14 1.04D-09 XBig12= 1.06D+02 2.99D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.80D-14 1.04D-09 XBig12= 1.34D+01 6.67D-01. 93 vectors produced by pass 2 Test12= 2.80D-14 1.04D-09 XBig12= 5.35D-01 2.54D-01. 93 vectors produced by pass 3 Test12= 2.80D-14 1.04D-09 XBig12= 1.21D-02 1.80D-02. 93 vectors produced by pass 4 Test12= 2.80D-14 1.04D-09 XBig12= 1.33D-04 1.30D-03. 93 vectors produced by pass 5 Test12= 2.80D-14 1.04D-09 XBig12= 1.12D-06 9.45D-05. 92 vectors produced by pass 6 Test12= 2.80D-14 1.04D-09 XBig12= 8.94D-09 9.83D-06. 43 vectors produced by pass 7 Test12= 2.80D-14 1.04D-09 XBig12= 7.29D-11 6.43D-07. 5 vectors produced by pass 8 Test12= 2.80D-14 1.04D-09 XBig12= 6.00D-13 5.11D-08. 3 vectors produced by pass 9 Test12= 2.80D-14 1.04D-09 XBig12= 5.41D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.14D-15 Solved reduced A of dimension 701 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.213 -1.028 121.332 4.451 1.244 109.690 138.136 1.882 128.254 6.771 3.012 118.172 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 B H H P O O O C H H H C H H H C H H H C H C H H C O O C H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.07241 -0.00012 -0.00057 0.03819 -0.00067 0.00502 0.00173 0.00016 0.00001 -0.00000 -0.00000 -0.00011 -0.00000 -0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00002 -0.02749 0.00751 0.15191 0.00589 -0.01159 -0.05188 -0.00178 0.06415 -0.00191 0.00092 0.00002 0.00099 103.86861 -0.55663 -2.54747 69.16571 0.40586 -3.04296 -1.05005 0.17508 0.02422 -0.02029 -0.02067 -0.12774 -0.01386 -0.01859 0.00806 -0.04220 -0.02617 0.04662 0.08569 -30.90784 33.55253 170.77739 26.32247 -51.81628 -58.32246 1.08101 -38.88784 -2.15128 4.11309 0.06787 4.43798 37.06290 -0.19862 -0.90900 24.68005 0.14482 -1.08580 -0.37468 0.06247 0.00864 -0.00724 -0.00737 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0.693147 0.130971e+09 8.117176 18.690488 0.335020e+07 6.525071 15.024531 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1333 -1.1271 -1.5649 7.3894 -99.5950 -83.6606 -85.0024 -8.7782 -3.8675 -1.8873 -10.1757 5.7588 4.4169 -8.7782 -3.8675 -1.8873 -113.9404 -12.1787 6.9317 -14.5823 -53.8965 -22.6319 -33.8720 -9.1267 -15.8236 -6.0345 -4406.1989 -865.8148 -660.2954 -218.3505 -113.3862 -23.3114 0.9195 -32.3855 -3.6260 -742.1651 -726.2244 -260.0938 -18.0007 31.2330 2.8716 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -1018.4794446 0.758154 0. 0.750043 3.311E-9 3.809E-6 0.2505958 0.2697161 -1018.2097286 -1018.2087844 -1018.2797637 3.8601143,-1.6048235,-2.2552908,-1.3445585,3.2006383,8.5247923 C01 [X(C7H17B1O5P1)] 0.306719 1.42698 -2.5142666 0.1182504 0.117357 -0.2767146 -0.0000179 0.0781546 0.072916 -0.0948361 -0.043069 0.2218192 -0.2194004 -0.0395176 -0.0331445 -0.0331334 -0.0969474 0.0664039 -0.1177204 0.0256356 -0.2007465 -0.0891243 -0.012273 0.053712 0.0259131 -0.2962618 -0.0893513 0.067845 -0.0354002 -0.2315839 2.18797 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0.0715413 0.0443885 0.0402947 -0.024066 -0.0511796 -0.0262849 0.006587 -0.0399115 -0.0379205 0.0760969 -0.0764744 0.8421436 0.2331201 0.314199 0.2692237 0.3264743 0.1278839 0.0492773 0.0181646 0.2663821 0.0124473 -0.0310131 -0.024939 -0.0288893 0.0776106 -0.0017898 -0.0717373 -0.0247537 -0.1005287 -0.007381 0.0074084 -0.0391507 -0.0391102 -0.0567544 0.0421071 0.032941 0.0712166 0.0841023 -0.0752531 0.0050535 -0.0067187 0.0512249 -0.0110889 -0.0746797 0.0786877 -0.0487774 0.0510866 -0.1637214 -0.0697217 0.4227093 -0.0643491 -0.1345112 0.2129693 0.209357 0.1539037 -0.4848249 -0.0724282 0.0001469 -0.16095 -0.0328423 0.0334568 0.0186884 -0.1198037 -0.0213612 -0.0079283 -0.1852546 0.0005102 -0.1661003 0.115945 0.2101549 -0.4834258 -0.0686723 -0.1868464 -0.0292298 0.0648236 0.0475416 -0.0455362 0.0395096 -0.0486759 -0.0310534 0.006044 -0.0401258 0.0709963 0.1068085 -0.0177758 -0.0267745 -0.0502713 -0.0416003 0.0100535 -0.0171495 0.0022204 0.0041547 0.438033 0.2885501 0.415471 0.3412494 1.4079836 0.3762772 0.1112522 -0.1083976 1.6412392 -0.4182277 -0.3166456 -0.3364519 -0.3289649 -1.1377956 -0.6191963 -0.1957227 -0.2979324 -1.0163748 -0.3852217 -0.0205258 -0.1349012 -0.0956406 -0.7844375 0.2339778 0.0213264 0.361723 -1.1598809 0.3454614 0.1048686 0.2119944 0.0698877 0.3829028 0.2436354 0.1571846 0.2644028 0.8141968 -0.0598027 0.0248747 -0.067531 0.0929878 0.0069005 0.0228759 -0.031008 -0.0615811 -0.0308783 0.0574898 -0.0456387 -0.0303288 -0.0573247 -0.1088989 -0.0520439 -0.0052807 0.0212254 0.0287026 -0.0494542 -0.0120307 0.0815775 -0.0331334 0.0518032 0.0200015 0.0220169 -0.0669406 -0.0989821 111.6251561|5.6268994|121.5584026|-2.1253215|-7.9149257|146.0511186 0.000005291 -0.000019864 0.000003387 -0.000006208 0.000001022 0.000004553 0.000000316 0.000004744 -0.000000801 0.000002739 0.000006226 0.000004026 0.000006535 0.000005499 0.000001577 0.000002561 -0.000001978 -0.000008254 -0.000006202 -0.000003320 -0.000003280 -0.000002744 0.000002342 0.000002346 0.000000682 -0.000000878 -0.000000152 0.000000164 -0.000000205 0.000001866 0.000000252 -0.000001557 0.000000283 -0.000003155 -0.000004097 -0.000000865 0.000000658 0.000000311 -0.000001239 0.000000654 0.000000295 -0.000001527 0.000000592 -0.000000073 -0.000000909 0.000000444 0.000001398 0.000001067 0.000001801 -0.000001862 -0.000000398 0.000000132 -0.000001014 -0.000001385 0.000001003 -0.000000029 -0.000000599 0.000008799 0.000006866 -0.000006620 -0.000001708 0.000000414 0.000002657 -0.000007262 -0.000002928 -0.000002819 -0.000005798 -0.000000255 0.000000825 -0.000000420 -0.000000285 0.000001583 0.000005342 -0.000002187 0.000004065 -0.000005411 -0.000003260 0.000000244 -0.000001184 0.000005975 -0.000003899 0.000003655 0.000004400 0.000003225 -0.000001512 0.000000927 0.000000361 0.000000426 0.000001338 0.000000989 -0.000000439 0.000002035 -0.000000307 205.85666099999997 AuxInfo=1/0/N:28,8,12,16,22,20,25,1,27,26,6,5,7,4/E:(2,3,4)(11,12,13)/CRV:5.3,7.3,8.4,9.1,14.4/rA:31nB4HHP4OOOCHHHCHHHCHHHCHC3HHC3OO1CHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;s20;s20;s20;s22;s22;s25;s25;s26;s28;s28;s28;/rC:-.357,-1.4079,1.784;.5967,-1.1891,2.5182;-.2105,-2.4585,1.1641;-.0652,-.1116,.4253;-.4482,1.3799,.8483;1.4536,.0664,-.0632;-.7887,-.3638,-1.0045;2.232,-1.0492,-.4745;1.7787,-1.5377,-1.3505;3.2216,-.6637,-.7465;2.3349,-1.7783,.3432;-.1909,2.5089,.0227;-.7304,3.3553,.4633;.8859,2.7274,-.0009;-.5515,2.335,-1.0022;-2.0798,-.95,-1.0784;-2.3225,-1.0583,-2.1425;-2.0917,-1.9416,-.6001;-2.8371,-.3081,-.6016;-1.8217,-1.2332,2.5181;-2.6414,-1.4538,1.8146;-1.8774,-2.174,3.6532;-1.9349,-.1988,2.8762;-2.1661,-3.2166,3.499;-1.4274,-1.8732,4.996;-1.0391,-.5864,5.1472;-1.3968,-2.6707,5.9128;-.5705,-.2301,6.4291;.3056,-.8323,6.714;-.2945,.8298,6.3752;-1.3484,-.3781,7.1938; Gaussian 16 2-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C7H17BO5P)] 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 0 205.85666099999997 AuxInfo=1/0/N:28,8,12,16,22,20,25,1,27,26,6,5,7,4/E:(2,3,4)(11,12,13)/CRV:5.3,7.3,8.4,9.1,14.4/rA:31nB4HHP4OOOCHHHCHHHCHHHCHC3HHC3OO1CHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;s20;s20;s20;s22;s22;s25;s25;s26;s28;s28;s28;/rC:-.357,-1.4079,1.784;.5967,-1.1891,2.5182;-.2105,-2.4585,1.1641;-.0652,-.1116,.4253;-.4482,1.3799,.8483;1.4536,.0664,-.0632;-.7887,-.3638,-1.0045;2.232,-1.0492,-.4745;1.7787,-1.5377,-1.3505;3.2216,-.6637,-.7465;2.3349,-1.7783,.3432;-.1909,2.5089,.0227;-.7304,3.3553,.4633;.8859,2.7274,-.0009;-.5515,2.335,-1.0022;-2.0798,-.95,-1.0784;-2.3225,-1.0583,-2.1425;-2.0917,-1.9416,-.6001;-2.8371,-.3081,-.6016;-1.8217,-1.2332,2.5181;-2.6414,-1.4538,1.8146;-1.8774,-2.174,3.6532;-1.9349,-.1988,2.8762;-2.1661,-3.2166,3.499;-1.4274,-1.8732,4.996;-1.0391,-.5864,5.1472;-1.3968,-2.6707,5.9128;-.5705,-.2301,6.4291;.3056,-.8323,6.714;-.2945,.8298,6.3752;-1.3484,-.3781,7.1938; chk=103_COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 1 12 16 16 12 1 1 1 11.0093053 1.0078250 1.0078250 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 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 1 0 0 0 0 1 1 1 2.7500000 1.0000000 1.0000000 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 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "103_COOMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 771 A 683 A 683 1021 771 60 59 1090.3739675171 31 31 31 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 -0.0193506710 0.000000 1.223335 0.000000 1.228624 2.024017 0.000000 1.900423 2.445227 2.464768 0.000000 2.942058 3.237284 3.858739 1.596954 0.000000 2.977229 2.995594 3.263590 1.605286 2.484519 0.000000 3.008709 3.874258 3.070080 1.622178 2.566940 2.469692 0.000000 3.454301 3.413117 3.261469 2.639215 3.851427 1.421130 3.142526 0.000000 3.795190 4.060222 3.335958 2.930402 4.278615 2.082390 2.844256 1.100724 0.000000 4.445692 4.221888 4.318789 3.532857 4.493058 2.031267 4.029847 1.096379 1.791844 0.000000 3.075670 2.845875 2.759736 2.923210 4.239735 2.084442 3.684383 1.100369 1.798885 1.793347 0.000000 4.297738 4.530139 5.096876 2.654187 1.422057 2.945735 3.108788 4.333276 4.705335 4.722557 4.986231 0.000000 4.957016 5.160946 5.878992 3.530408 2.032286 3.982997 3.998705 5.390289 5.790343 5.765027 5.980420 1.096238 0.000000 4.672414 4.665625 5.427110 3.024270 2.077672 2.721585 3.656092 4.037180 4.561796 4.184654 4.745487 1.099035 1.795105 0.000000 4.670106 5.111787 5.271356 2.874045 2.084972 3.169987 2.709172 4.413507 4.533144 4.826424 5.202027 1.100328 1.794663 1.795199 0.000000 3.372043 4.489535 3.286101 2.650014 3.435492 3.814267 1.419825 4.354956 3.912466 5.319491 4.711328 4.091950 4.767983 4.845584 3.623913 0.000000 4.404829 5.500972 4.165913 3.547573 4.289805 4.455099 2.032202 4.850359 4.204460 5.730822 5.328152 4.685760 5.367016 5.404800 3.993884 1.096775 0.000000 2.996325 4.185415 2.630301 2.916713 3.978887 4.109708 2.085864 4.416582 3.963106 5.466791 4.528963 4.879313 5.571516 5.570011 4.563259 1.100975 1.792308 0.000000 3.612686 4.722331 3.826374 2.962590 3.264734 4.340600 2.088405 5.124586 4.835206 6.070947 5.459366 3.915036 4.358089 4.841099 3.517182 1.101387 1.789388 1.795599 0.000000 1.647664 2.418849 2.435274 2.953559 3.391670 4.368047 3.772543 5.042016 5.293624 6.034719 4.722841 4.784320 5.144713 5.418801 5.170915 3.616878 4.690698 3.209113 3.408756 0.000000 2.285030 3.324225 2.709537 3.220049 3.711317 4.754595 3.545153 5.399385 5.437158 6.446621 5.199448 4.991839 5.348429 5.763732 5.163060 2.989783 3.989576 2.524144 2.681245 1.102473 0.000000 2.528324 2.894788 3.009102 4.237592 4.747708 5.470503 5.114342 5.932093 6.229709 6.902086 5.371811 6.160684 6.485747 6.709138 6.615290 4.891524 5.918841 4.265062 4.744044 1.475327 2.117241 0.000000 2.268094 2.741845 3.318212 3.083865 2.969003 4.493518 4.049753 5.414093 5.783454 6.318992 5.209789 4.302919 4.461469 4.979688 4.834844 4.027875 5.106423 3.891866 3.594545 1.100422 1.789123 2.123323 0.000000 3.079804 3.564537 3.138507 4.847910 5.577183 6.047223 5.506094 6.310997 6.472844 7.319081 5.682135 6.983274 7.380132 7.542861 7.327166 5.108525 6.042238 4.293465 5.071903 2.239267 2.484006 1.092690 3.089991 0.000000 3.417501 3.271836 4.062836 5.084332 5.361461 6.136561 6.220339 6.632957 7.118310 7.486870 5.984380 6.742762 6.954762 7.175388 7.379336 6.178690 7.240390 5.635860 5.980803 2.589386 3.430866 1.447823 2.748591 2.142755 0.000000 3.528694 3.154590 4.478474 4.844682 4.764096 5.812755 6.160875 6.520587 7.146085 7.273028 5.990326 6.046535 6.129567 6.417980 6.825525 6.322469 7.416847 5.998081 6.029859 2.818334 3.798144 2.335715 2.471899 3.302221 1.352599 0.000000 4.441076 4.206332 4.899200 6.199636 6.554186 7.164424 7.317202 7.522943 8.007729 8.348948 6.763336 7.935726 8.151998 8.326049 8.578436 7.232178 8.267086 6.590385 7.077731 3.710923 4.452546 2.362975 3.952369 2.591586 1.215560 2.249157 0.000000 4.796899 4.192606 5.728505 6.026264 5.809764 6.806983 7.438066 7.495656 8.231176 8.127676 6.919353 6.977707 6.962210 7.225922 7.861624 7.691496 8.787939 7.392835 7.387470 4.227009 5.203799 3.632165 3.806054 4.477768 2.342592 1.410596 2.627920 0.000000 5.007505 4.221006 5.806173 6.340708 6.314169 6.932175 7.809753 7.445242 8.228237 8.011926 6.752764 7.495528 7.594793 7.622223 8.384867 8.150138 9.240925 7.776487 7.979288 4.721355 5.751042 3.991746 4.488853 4.704239 2.652928 2.079303 2.630535 1.100644 0.000000 5.107871 4.443742 6.162409 6.028299 5.556370 6.714983 7.491934 7.538676 8.342084 8.081649 7.078220 6.571456 6.443525 6.756425 7.533777 7.868347 8.957027 7.717899 7.512341 4.633060 5.614391 4.351761 3.999012 5.305497 3.239080 2.016890 3.698996 1.096586 1.799316 0.000000 5.595508 5.128664 6.479209 6.894271 6.645831 7.791832 8.217437 8.489543 9.172231 9.166049 7.903089 7.816588 7.721422 8.148664 8.670109 8.324152 9.411581 7.983921 7.936596 4.776744 5.636010 4.005164 4.360992 4.730465 2.659308 2.080273 2.626715 1.100786 1.781120 1.799957 0.000000 C7H17BO5P(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 0 205.85666099999997 AuxInfo=1/0/N:28,8,12,16,22,20,25,1,27,26,6,5,7,4/E:(2,3,4)(11,12,13)/CRV:5.3,7.3,8.4,9.1,14.4/rA:31nB4HHP4OOOCHHHCHHHCHHHCHC3HHC3OO1CHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;s20;s20;s20;s22;s22;s25;s25;s26;s28;s28;s28;/rC:.092,.6355,.6223;.5252,-.273,1.3177;-.2473,1.5978,1.3067;-1.5888,-.0838,.1035;-1.5006,-1.207,-1.0283;-2.4153,-.841,1.2525;-2.7169,.9656,-.4041;-2.6743,-.2217,2.5051;-3.2759,.6903,2.371;-3.24,-.9435,3.1061;-1.7348,.0278,3.0209;-2.6281,-1.9548,-1.4662;-2.3214,-2.4939,-2.3701;-2.9345,-2.6726,-.6924;-3.4719,-1.2892,-1.7024;-2.3609,2.1166,-1.1554;-3.2835,2.6829,-1.3312;-1.6481,2.7461,-.6006;-1.9206,1.8388,-2.126;1.0461,1.004,-.6694;.614,1.8347,-1.2514;2.3734,1.396,-.1583;1.1361,.1251,-1.3254;2.5622,2.4196,.1745;3.4644,.4778,.092;3.1878,-.7889,-.2934;4.5304,.7853,.5887;4.2031,-1.7401,-.0602;4.4446,-1.8096,1.0113;3.8164,-2.7012,-.4198;5.1259,-1.4796,-.6009; 0.9428573 0.2725085 0.2611969 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= 765 765 765 765 765 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -1018.98860997970 -1019.18866183824 -0.200051858546 -1019.39654248456 -0.207880646322 -1019.39685807636 -0.000315591798 -1019.39689136448 -0.000033288120 -1019.39690985891 -0.000018494427 -1019.39691075900 -0.000000900092 -1019.39691103076 -0.000000271760 -1019.39691110515 -0.000000074389 -1019.39691113436 -0.000000029206 -1019.39691114426 -0.000000009899 -1019.39691114561 -0.000000001357 -1019.39691114604 -0.000000000427 -1019.39691114612 -0.000000000077 -1019.39691115 14 0.7579 1.015252703707e+03 -4.579731962438e+03 1.454727730739e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571658458 LenY= 1571063246 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. 0.7579 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 B H H P O O O C H H H C H H H C H H H C H C H H C O O C H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 1 13 1 1 13 17 17 13 1 1 1 0.05944 -0.00023 -0.00070 0.04370 -0.00038 0.00363 0.00136 0.00016 0.00000 -0.00001 -0.00001 -0.00009 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.02118 0.00822 0.05026 0.00647 -0.01144 -0.03810 -0.00444 0.02076 -0.00149 0.00103 0.00000 0.00109 85.25350 -1.04986 -3.14577 79.14047 0.22964 -2.20130 -0.82367 0.18461 0.01696 -0.02484 -0.02747 -0.10533 -0.01681 -0.02101 0.00437 -0.03350 -0.02876 0.03954 0.07799 -23.80951 36.74237 56.50263 28.91002 -51.14691 -42.83499 2.69416 -12.58652 -1.67842 4.58369 0.01735 4.85403 30.42057 -0.37461 -1.12249 28.23929 0.08194 -0.78548 -0.29391 0.06587 0.00605 -0.00887 -0.00980 -0.03759 -0.00600 -0.00750 0.00156 -0.01195 -0.01026 0.01411 0.02783 -8.49583 13.11059 20.16154 10.31581 -18.25049 -15.28459 0.96135 -4.49118 -0.59890 1.63558 0.00619 1.73204 28.43751 -0.35019 -1.04932 26.39842 0.07660 -0.73428 -0.27475 0.06158 0.00566 -0.00829 -0.00916 -0.03514 -0.00561 -0.00701 0.00146 -0.01117 -0.00959 0.01319 0.02602 -7.94200 12.25593 18.84725 9.64334 -17.06077 -14.28821 0.89868 -4.19841 -0.55986 1.52896 0.00579 1.61913 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 0.006482 -0.000641 0.004054 0.006320 0.001387 0.013125 0.003186 0.000821 0.000949 0.000401 0.000497 0.000542 0.000265 0.000375 0.000644 0.001931 0.001098 0.002434 0.001815 0.003299 0.007411 -0.294110 -0.001329 -0.049315 0.022283 -0.029637 -0.210298 -0.001993 -0.001403 -0.001376 0.000161 -0.019884 -0.000216 -0.004515 -0.009158 -0.000615 -0.002062 -0.004347 -0.000795 -0.000670 -0.000416 -0.001040 -0.000091 0.000033 0.000094 -0.000287 -0.001119 -0.000504 -0.000739 -0.001334 -0.029338 -0.004100 -0.407496 0.003361 0.051884 0.001776 -0.039683 -0.333902 0.003363 0.003487 0.003167 0.002234 0.013402 0.000857 0.000461 0.002838 -0.000771 -0.011063 0.001161 -0.000027 -0.000279 0.000015 0.000544 -0.000451 -0.000298 -0.000470 -0.000356 -0.000812 -0.000594 -0.001695 -0.000481 0.026038 -0.003311 0.701606 -0.002032 -0.002570 -0.024059 0.069319 0.544200 -0.001370 -0.002084 -0.001791 -0.002395 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 0.009507 0.004863 -0.002198 0.013555 0.001572 0.017118 -0.000280 0.000522 0.000030 0.000406 0.000552 0.000799 0.000684 0.000741 0.000569 -0.000782 -0.000554 -0.001896 -0.000506 0.012007 -0.006731 0.103192 0.007287 0.019906 -0.014236 0.004902 0.077347 -0.001813 -0.002066 -0.001224 -0.002965 -0.031078 -0.003646 -0.007016 0.030467 0.000809 -0.005541 0.006250 -0.001141 -0.000883 -0.000660 -0.001380 0.000340 0.000411 0.000143 0.000395 0.000673 0.000404 0.000454 0.001451 -0.027004 0.008958 -0.455810 0.007109 -0.013472 0.011656 -0.059528 -0.379716 -0.000984 0.001122 -0.000096 -0.000780 -0.011192 -0.007681 0.003553 0.016484 0.000955 -0.003166 -0.000902 -0.000225 0.000035 -0.000244 -0.000400 0.000281 0.000378 0.000174 0.000201 -0.000356 -0.000185 -0.000424 -0.000344 -0.011861 -0.002335 -0.265743 0.007065 0.020913 0.003681 -0.025070 -0.184174 0.000305 -0.001632 0.000545 0.001590 -0.0083 0.9584 0.2852 0.7605 -0.1791 0.6241 -0.6492 -0.2221 0.7274 -0.0233 -0.0213 0.0446 -3.989 -3.64 7.629 -1.423 -1.299 2.722 -1.331 -1.214 2.545 1 B 11 -0.2213 0.7682 0.6007 0.862 -0.134 0.489 -0.4561 -0.626 0.6325 -0.0076 -0.0035 0.0111 -4.067 -1.849 5.916 -1.451 -0.66 2.111 -1.357 -0.617 1.973 2 H 1 -0.2475 0.7493 -0.6142 0.6144 0.6116 0.4985 0.7492 -0.2539 -0.6117 -0.0067 -0.0038 0.0105 -3.575 -2.042 5.617 -1.276 -0.729 2.004 -1.193 -0.681 1.874 3 H 1 -0.5988 -0.2524 0.7601 -0.4469 0.8928 -0.0556 0.6646 0.373 0.6475 -0.0266 -0.017 0.0436 -5.759 -3.669 9.427 -2.055 -1.309 3.364 -1.921 -1.224 3.145 4 P 31 -0.2545 0.7955 -0.5499 -0.5269 0.3627 0.7687 0.8109 0.4854 0.3268 -0.0018 -9.0E-4 0.0027 0.129 0.063 -0.192 0.046 0.023 -0.069 0.043 0.021 -0.064 5 O 17 -0.562 0.7711 -0.2992 -0.0275 0.3442 0.9385 0.8267 0.5357 -0.1723 -0.0133 -0.0121 0.0254 0.963 0.873 -1.836 0.344 0.311 -0.655 0.321 0.291 -0.612 6 O 17 -0.3663 0.7829 0.5029 0.539 0.6191 -0.5711 0.7585 -0.0619 0.6487 -0.0048 -0.0038 0.0086 0.347 0.272 -0.619 0.124 0.097 -0.221 0.116 0.091 -0.206 7 O 17 -0.4562 0.8184 -0.3495 0.3745 0.5328 0.7589 0.8073 0.2153 -0.5495 -0.001 -7.0E-4 0.0017 -0.133 -0.1 0.233 -0.047 -0.036 0.083 -0.044 -0.033 0.078 8 C 13 0.4174 -0.4414 0.7944 0.2006 0.8973 0.3932 0.8863 0.0047 -0.463 -8.0E-4 -6.0E-4 0.0014 -0.407 -0.346 0.753 -0.145 -0.123 0.269 -0.136 -0.115 0.251 9 H 1 -0.4574 0.8772 -0.1459 0.4492 0.3696 0.8134 0.7674 0.3065 -0.5631 -6.0E-4 -5.0E-4 0.001 -0.313 -0.245 0.559 -0.112 -0.088 0.199 -0.105 -0.082 0.186 10 H 1 -0.3509 0.9343 -0.0627 0.6321 0.2858 0.7202 -0.6909 -0.2131 0.6909 -0.0012 -8.0E-4 0.002 -0.651 -0.441 1.092 -0.232 -0.157 0.39 -0.217 -0.147 0.364 11 H 1 -0.4214 0.8066 -0.4146 -0.4343 0.2218 0.873 0.7961 0.548 0.2568 -7.0E-4 -5.0E-4 0.0012 -0.088 -0.074 0.161 -0.031 -0.026 0.058 -0.029 -0.025 0.054 12 C 13 -0.3809 0.7681 -0.5147 -0.5998 0.2184 0.7698 0.7037 0.6019 0.3775 -6.0E-4 -5.0E-4 0.0011 -0.298 -0.273 0.571 -0.106 -0.097 0.204 -0.099 -0.091 0.19 13 H 1 -0.4244 0.6531 -0.6272 -0.4935 0.414 0.7649 0.7592 0.6341 0.1466 -6.0E-4 -5.0E-4 0.001 -0.296 -0.25 0.545 -0.105 -0.089 0.195 -0.099 -0.083 0.182 14 H 1 -0.3747 0.9111 -0.1719 -0.344 0.0356 0.9383 0.861 0.4107 0.3001 -6.0E-4 -5.0E-4 0.0011 -0.298 -0.263 0.562 -0.106 -0.094 0.2 -0.099 -0.088 0.187 15 H 1 0.1313 0.9054 0.4037 -0.3066 -0.3501 0.8851 0.9427 -0.24 0.2316 -0.0014 -9.0E-4 0.0023 -0.187 -0.121 0.308 -0.067 -0.043 0.11 -0.062 -0.04 0.103 16 C 13 0.0408 0.6739 0.7377 0.3665 0.6767 -0.6385 0.9295 -0.2965 0.2194 -7.0E-4 -6.0E-4 0.0014 -0.395 -0.336 0.731 -0.141 -0.12 0.261 -0.132 -0.112 0.244 17 H 1 0.1593 0.5589 0.8138 0.41 0.7124 -0.5696 0.8981 -0.4244 0.1157 -0.0019 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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)|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) GINC-NODO01 CECILIA 2024-12-02T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1019.3969111 S2=0.757948 S2-1=0. 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