Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 5-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 19 19 36 37 171 (5D, 7F) def2SVP 51 51 C1[X(C3H11BO3P)] C1[X(C3H11BO3P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 125.815061 0 2 AuxInfo=1/0/N:8,12,16,1,6,5,7,4/E:(1,2,3)(5,6,7)/CRV:8.4/rA:19nBHHP4OOOCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;/rC:-1.1647,1.0732,0;-1.7547,2.0951,.002;-1.7547,.0513,-.002;.7653,1.0732,0;1.3353,2.468,.8085;1.3353,-.3244,.8037;1.3353,1.0759,-1.6122;1.8444,-1.2532,-.1569;2.7109,-.8393,-.6288;2.1079,-2.1664,.3347;1.0953,-1.4491,-.8955;2.7652,2.4603,.8233;3.1226,3.3809,1.2352;3.1112,1.6437,1.4219;3.1317,2.3505,-.1759;.2787,1.4703,-2.4914;.6596,1.565,-3.4868;-.4944,.7306,-2.4742;-.1199,2.4102,-2.1711; /usr/local/CompChem/Gaussian/g16/g16 Output=BH2_POMe3.log chk=BH2_POMe3.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 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 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 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 4 4 4 5 6 7 8 8 8 12 12 12 16 16 16 2 3 4 5 6 7 12 8 16 9 10 11 13 14 15 17 18 19 1.18 1.18 1.93 1.71 1.71 1.71 1.43 1.43 1.43 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 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 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 3 4 4 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 19 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.5 109.5 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 4 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 8 8 8 16 16 16 5 6 7 5 6 7 12 12 12 8 8 8 16 16 16 13 14 15 9 10 11 17 18 19 29.9863 149.9863 -90.0137 -150.0137 -30.0137 89.9863 179.289 59.289 -60.711 105.9863 -134.0137 -14.0137 16.9418 -103.0582 136.9418 174.0043 -65.9957 54.0043 65.7682 -174.2317 -54.2318 174.485 -65.515 54.485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 179 A 171 A 289 179 512.2665008325 19 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 44 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00166 0.00180 0.00203 0.00456 0.00590 0.00764 0.01219 0.06501 0.07874 0.08036 0.10149 0.10186 0.10272 0.10465 0.10569 0.10669 0.12280 0.13042 0.14909 0.15725 0.15978 0.16024 0.16061 0.16128 0.16392 0.16555 0.17465 0.18168 0.18269 0.20392 0.23911 0.24822 0.26300 0.26718 0.27719 0.35201 0.36456 0.37186 0.37224 0.37234 0.37239 0.37262 0.37288 0.37300 0.37521 0.38580 0.40791 0.41544 0.43069 0.47435 -4.03365322e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.27512 2.28113 3.45865 3.03141 3.06653 3.06446 2.68385 2.67481 2.67964 2.08060 2.07316 2.08407 2.07280 2.07692 2.08039 2.07366 2.07973 2.08163 2.19780 2.05325 2.02968 1.98793 2.12099 2.00020 1.72721 1.87185 1.71538 2.14148 2.10544 2.11395 1.93244 1.87273 1.93955 1.90903 1.90563 1.90389 1.86492 1.93103 1.93909 1.91536 1.90895 1.90411 1.86721 1.94159 1.93870 1.90929 1.90478 1.90165 -0.71759 1.34441 -2.88234 2.49463 -1.72655 0.32988 2.96991 0.69305 -1.08083 0.94264 3.12957 -1.25041 0.82217 -1.40312 3.09765 2.92076 -1.27811 0.83966 1.28853 -2.91246 -0.83244 3.08946 -1.10939 1.01223 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00008 0.00008 0.00001 0.00007 -0.00004 -0.00001 -0.00003 -0.00003 0.00003 0.00003 -0.00007 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00038 -0.00039 -0.00038 -0.00038 -0.00039 -0.00038 -0.00024 -0.00021 -0.00022 0.00011 0.00015 0.00011 0.00015 0.00009 0.00012 0.00044 0.00045 0.00045 -0.00075 -0.00076 -0.00075 -0.00048 -0.00048 -0.00049 -0.00000 -0.00002 0.00005 -0.00003 -0.00003 0.00004 0.00001 -0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00029 -0.00034 0.00006 -0.00011 -0.00005 0.00011 0.00007 0.00003 -0.00005 -0.00001 0.00012 -0.00010 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00006 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00011 0.00006 0.00006 -0.00006 -0.00010 -0.00011 0.00013 0.00021 0.00023 0.00003 -0.00008 -0.00005 -0.00022 -0.00019 -0.00025 0.00012 0.00013 0.00013 -0.00007 -0.00007 -0.00009 0.00010 0.00009 0.00014 0.00000 -0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00021 -0.00027 0.00007 -0.00004 -0.00009 0.00011 0.00003 -0.00000 -0.00001 0.00003 0.00006 -0.00008 0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00027 -0.00033 -0.00033 -0.00044 -0.00050 -0.00049 -0.00010 0.00000 0.00000 0.00014 0.00007 0.00007 -0.00007 -0.00010 -0.00013 0.00057 0.00058 0.00058 -0.00082 -0.00084 -0.00083 -0.00037 -0.00038 -0.00036 2.27513 2.28111 3.45868 3.03139 3.06653 3.06448 2.68386 2.67482 2.67966 2.08060 2.07315 2.08406 2.07280 2.07692 2.08039 2.07366 2.07972 2.08163 2.19801 2.05299 2.02975 1.98789 2.12091 2.00031 1.72724 1.87185 1.71537 2.14151 2.10550 2.11387 1.93247 1.87271 1.93953 1.90901 1.90564 1.90391 1.86490 1.93103 1.93909 1.91538 1.90895 1.90412 1.86718 1.94159 1.93871 1.90930 1.90478 1.90167 -0.71787 1.34408 -2.88267 2.49419 -1.72704 0.32939 2.96981 0.69305 -1.08083 0.94278 3.12964 -1.25034 0.82210 -1.40322 3.09752 2.92133 -1.27753 0.84024 1.28771 -2.91330 -0.83328 3.08909 -1.10977 1.01188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.001418 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.962874e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 4 4 4 5 6 7 8 8 8 12 12 12 16 16 16 2 3 4 5 6 7 12 8 16 9 10 11 13 14 15 17 18 19 1.2039 1.2071 1.8302 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 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 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 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 3 4 4 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 19 125.9249 117.6427 116.2921 113.8999 121.5239 114.6032 98.9618 107.2493 98.284 122.698 120.6327 121.1204 110.7209 107.2997 111.128 109.3792 109.1846 109.0846 106.852 110.6399 111.1017 109.7421 109.3751 109.0974 106.9832 111.2447 111.0794 109.3944 109.1361 108.9566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 8 8 8 16 16 5 6 7 5 6 7 12 12 12 8 8 8 16 16 16 13 14 15 9 10 11 17 18 -41.1151 77.0293 -165.146 142.9318 -98.9239 18.9008 170.1633 39.7089 -61.9272 54.0092 179.3112 -71.6432 47.1069 -80.3927 177.4826 167.3473 -73.2301 48.1089 73.8275 -166.8715 -47.6955 177.0133 -63.5631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0096638223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125.815061 AuxInfo=1/0/N:8,12,16,1,6,5,7,4/E:(1,2,3)(5,6,7)/CRV:8.4/rA:19nBHHP4OOOCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;/rC:-1.1647,1.0732,0;-1.7547,2.0951,.002;-1.7547,.0513,-.002;.7653,1.0732,0;1.3353,2.468,.8085;1.3353,-.3244,.8037;1.3353,1.076,-1.6122;1.8444,-1.2532,-.1569;2.7109,-.8393,-.6288;2.1079,-2.1664,.3347;1.0953,-1.4491,-.8955;2.7652,2.4603,.8233;3.1226,3.3809,1.2352;3.1112,1.6437,1.4219;3.1317,2.3505,-.1759;.2787,1.4702,-2.4914;.6596,1.565,-3.4868;-.4944,.7306,-2.4742;-.1199,2.4102,-2.1711; 0.000000 1.180000 0.000000 1.180000 2.043820 0.000000 1.930000 2.719320 2.719320 0.000000 2.974761 3.215215 4.005695 1.710000 0.000000 2.974760 4.005597 3.215337 1.710000 2.792418 0.000000 2.974760 3.632132 3.631915 1.710000 2.792418 2.792419 0.000000 3.806815 4.918380 3.831390 2.569342 3.878043 1.430000 2.793228 0.000000 4.367384 5.380622 4.596560 2.799795 3.859667 2.051796 2.554953 1.070000 0.000000 4.617004 5.761125 4.466657 3.522700 4.722198 2.051796 3.860032 1.070000 1.747303 0.000000 3.503093 4.635682 3.342504 2.696796 4.278413 2.051796 2.635701 1.070000 1.747303 1.747303 0.000000 4.248063 4.608414 5.187867 2.569342 1.430000 3.130405 3.145290 3.949583 3.605453 4.698611 4.585399 0.000000 5.023162 5.192505 6.033658 3.522512 2.051796 4.136405 4.076139 5.004727 4.631904 5.710783 5.654934 1.070000 0.000000 4.542129 5.088950 5.314181 2.801899 2.051796 2.722003 3.561161 3.534061 3.245125 4.087186 4.358781 1.070000 1.747303 0.000000 4.485684 4.896282 5.403092 2.694856 2.051796 3.367763 2.629515 3.826822 3.249200 4.659531 4.370496 1.070000 1.747303 1.747303 0.000000 2.906557 3.277510 3.513583 2.569342 3.605721 3.898071 1.430000 3.913903 3.836578 4.955570 3.425820 4.260329 5.062204 4.833961 3.778332 0.000000 3.965819 4.275689 4.501562 3.522900 4.440893 4.736548 2.051796 4.520419 4.261088 5.533917 3.998654 4.879794 5.626820 5.487426 4.205952 1.070000 0.000000 2.586209 3.095466 2.856906 2.797456 4.140317 3.899413 2.051796 3.843854 4.017975 4.801452 3.125776 4.948750 5.819438 5.386401 4.588471 1.070000 1.747303 0.000000 2.755484 2.737542 3.597491 2.698962 3.316372 4.294698 2.051796 4.619042 4.577242 5.673283 4.242339 4.158390 4.801880 4.892492 3.815270 1.070000 1.747303 1.747303 0.000000 C3H11BO3P(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 0 125.815061 AuxInfo=1/0/N:8,12,16,1,6,5,7,4/E:(1,2,3)(5,6,7)/CRV:8.4/rA:19nBHHP4OOOCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;/rC:1.2544,-.4159,1.8323;1.3937,-1.5098,2.2521;1.8766,.4758,2.2909;.009,-.0849,.3955;-1.2741,-1.212,.4825;-.6149,1.501,.5359;.8125,-.2507,-1.1048;-.0269,2.3356,-.4654;-.3403,2.0056,-1.4338;-.3399,3.3477,-.315;1.0393,2.278,-.3967;-2.2058,-.9569,-.5718;-2.952,-1.7236,-.5817;-2.6724,-.0071,-.4135;-1.6901,-.949,-1.5093;2.0408,-.9572,-.913;2.4963,-1.145,-1.8628;2.7009,-.3682,-.3111;1.8444,-1.8872,-.4216; 1.7592100 1.5977236 1.2848856 -77.36644 -19.31113 -19.30835 -19.30721 -10.35907 -10.35802 -10.35434 -6.80994 -6.80362 -4.95695 -4.95666 -4.95205 -1.17360 -1.13468 -1.13348 -0.83057 -0.80344 -0.79905 -0.71594 -0.62065 -0.61925 -0.60849 -0.57168 -0.56273 -0.55804 -0.55099 -0.54346 -0.54013 -0.48830 -0.45186 -0.44662 -0.42596 -0.41481 -0.40299 -0.39428 -0.38053 -0.21612 0.06384 0.09714 0.12969 0.14704 0.15926 0.18018 0.19045 0.19748 0.20368 0.21249 0.21754 0.22363 0.22962 0.23400 0.24530 0.25889 0.28484 0.32098 0.34223 0.38994 0.40685 0.45655 0.48819 0.49576 0.51874 0.52250 0.53490 0.54862 0.55858 0.57669 0.59228 0.63508 0.65800 0.70090 0.71625 0.72399 0.73089 0.73433 0.74275 0.74668 0.75543 0.76513 0.76889 0.77879 0.78212 0.80447 0.82285 0.83119 0.84835 0.88104 0.91485 0.97588 1.01287 1.04120 1.07050 1.07826 1.10466 1.11086 1.12986 1.17341 1.20444 1.23587 1.25254 1.29376 1.36116 1.37487 1.37833 1.41750 1.47054 1.48100 1.50365 1.51978 1.54049 1.57260 1.59834 1.60706 1.63154 1.65119 1.67374 1.72660 1.80059 1.80701 1.81409 1.83222 1.85482 1.85861 1.89459 1.90006 1.92454 1.93781 1.97612 1.98460 1.98768 1.99717 2.00983 2.02521 2.04120 2.06309 2.25771 2.26408 2.27721 2.28229 2.41174 2.42124 2.42854 2.46873 2.47538 2.49320 2.67697 2.68678 2.72198 2.78277 2.78994 2.79460 2.79957 2.81304 2.83015 2.85932 2.89622 2.94122 2.94258 2.95239 3.01068 3.07255 3.07783 3.08014 3.09796 3.10612 3.11378 3.14709 3.16422 3.39176 3.41344 3.42526 -77.36622 -19.31089 -19.30766 -19.30622 -10.35890 -10.35798 -10.35384 -6.80453 -6.80344 -4.95685 -4.95546 -4.95214 -1.17185 -1.13372 -1.13125 -0.82830 -0.80195 -0.79843 -0.71050 -0.61871 -0.61474 -0.60128 -0.57050 -0.56166 -0.55694 -0.54916 -0.54225 -0.52519 -0.48592 -0.45058 -0.44507 -0.42289 -0.41306 -0.40051 -0.38806 -0.37470 0.02891 0.06570 0.09932 0.14429 0.15397 0.16157 0.18424 0.19587 0.19887 0.20403 0.21440 0.21828 0.22540 0.23243 0.23597 0.24867 0.26171 0.29203 0.32375 0.34654 0.39576 0.40796 0.47013 0.49057 0.51580 0.52080 0.52649 0.53693 0.55057 0.55984 0.57906 0.59707 0.63650 0.65914 0.70176 0.71718 0.72516 0.73125 0.73499 0.74535 0.74706 0.75621 0.76725 0.77129 0.78038 0.78333 0.80791 0.83143 0.83446 0.85304 0.88476 0.92130 0.98079 1.01676 1.04488 1.07936 1.08998 1.11061 1.11520 1.13561 1.17543 1.21021 1.24179 1.25619 1.31223 1.36676 1.37527 1.37945 1.41868 1.47305 1.49106 1.50705 1.52713 1.55315 1.58281 1.59954 1.60737 1.63252 1.65266 1.67660 1.72761 1.80075 1.80711 1.81459 1.83257 1.85514 1.85936 1.89831 1.90746 1.92677 1.93963 1.97825 1.98565 1.98959 2.00130 2.01508 2.03411 2.04179 2.06366 2.25942 2.26549 2.27822 2.28257 2.41200 2.42145 2.42899 2.46891 2.47582 2.49413 2.67860 2.69122 2.72684 2.78593 2.79073 2.79486 2.80023 2.81421 2.83140 2.86068 2.89727 2.94176 2.94299 2.95314 3.01193 3.07307 3.07839 3.08073 3.09858 3.10698 3.11414 3.14822 3.16560 3.39269 3.41428 3.42642 2-A. -0.9738 0.9937 -4.8807 5.0751 -52.2876 -53.4240 -65.8620 0.6453 -1.9813 1.3155 4.9036 3.7672 -8.6708 0.6453 -1.9813 1.3155 -20.7918 18.3187 -33.7191 -2.5559 -7.1869 -21.6173 -11.3407 2.8527 -15.5192 2.3066 -609.0847 -487.6369 -432.5920 16.7624 -39.5185 4.6425 4.3403 -44.2760 15.2191 -188.3978 -180.9109 -160.2866 16.3228 -7.4520 1.5632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125.815061 AuxInfo=1/0/N:8,12,16,1,6,5,7,4/E:(1,2,3)(5,6,7)/CRV:8.4/rA:19nBHHP4OOOCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;/rC:-1.1103,.7582,.1008;-1.5729,.9976,1.1862;-1.7122,.3011,-.8405;.6903,.995,-.1259;1.266,2.3158,.5793;1.7654,-.0817,.4382;1.1781,1.024,-1.6722;1.665,-1.4504,.0918;1.9775,-1.6121,-.9515;2.3322,-2.0064,.762;.6338,-1.8189,.2225;2.6567,2.5781,.6982;2.7577,3.627,1.0027;3.1104,1.9258,1.4576;3.1724,2.4253,-.2624;.4998,1.8075,-2.64;1.0502,1.6991,-3.5831;-.5355,1.4609,-2.7792;.4855,2.8701,-2.3503; 0.000000 1.203944 0.000000 1.207120 2.147557 0.000000 1.830238 2.616087 2.600794 0.000000 2.881328 3.188319 3.865792 1.604154 0.000000 3.014765 3.587276 3.724908 1.622740 2.453081 0.000000 2.907031 3.967255 3.093202 1.621643 2.597267 2.453835 0.000000 3.546844 4.204091 3.916884 2.641492 3.818606 1.415450 3.077578 0.000000 4.032395 4.897535 4.157702 3.022530 4.275374 2.078099 2.847433 1.101005 0.000000 4.464412 4.945076 4.924386 3.534497 4.455570 2.032387 4.054729 1.097068 1.793702 0.000000 3.114174 3.705546 3.335837 2.836001 4.198043 2.084490 3.459532 1.102840 1.796245 1.791925 0.000000 4.226035 4.541563 5.161323 2.655537 1.420235 2.817171 3.196893 4.192858 4.554195 4.596377 4.863367 0.000000 4.899454 5.069640 5.868395 3.531971 2.030626 3.880424 4.052814 5.272941 5.645882 5.654561 5.897278 1.096879 0.000000 4.584602 4.782115 5.583711 3.038168 2.079764 2.622629 3.787125 3.918349 4.427633 4.068343 4.656418 1.099057 1.795967 0.000000 4.610070 5.162819 5.357740 2.867932 2.086829 2.959017 2.815744 4.173646 4.266608 4.625545 4.969265 1.100896 1.793412 1.792101 0.000000 3.347466 4.426306 3.224929 2.649036 3.348124 3.827086 1.418004 4.408467 4.090098 5.429343 4.621993 4.048499 4.655989 4.860046 3.630159 0.000000 4.373153 5.488132 4.136094 3.546513 4.213425 4.455795 2.030733 4.878792 4.330134 5.852773 5.199300 4.656537 5.259436 5.450182 4.007296 1.097333 0.000000 3.019758 4.125034 2.547272 2.959736 3.905922 4.245692 2.086358 4.643370 4.370328 5.725980 4.597282 4.850875 5.462567 5.608865 4.584004 1.100544 1.793709 0.000000 3.607605 4.500048 3.702588 2.916516 3.082069 4.257633 2.085123 5.101207 4.926848 6.072707 5.350571 3.754075 4.120447 4.720381 3.431726 1.101553 1.791664 1.792276 0.000000 C3H11BO3P(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 0 125.815061 AuxInfo=1/0/N:8,12,16,1,6,5,7,4/E:(1,2,3)(5,6,7)/CRV:8.4/rA:19nBHHP4OOOCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;/rC:-.1423,-1.1704,1.9131;.1911,-.6998,2.9699;-.5013,-2.3076,1.7259;.0117,-.1137,.4266;-.4368,1.4084,.6619;1.448,.1523,-.2801;-.7915,-.6562,-.8735;2.2676,-.9308,-.6782;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,-.7741;-2.4643,-1.3556,-1.7881;-2.2224,-1.9758,-.1224;-2.785,-.2938,-.381; 1.7402845 1.6572340 1.2810372 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= 179 179 179 179 179 MxSgAt= 19 MxSgA2= 19. 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= 179 179 179 179 179 MxSgAt= 19 MxSgA2= 19. 1 0.7529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 B H H P O O O C H H H C H H H C H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 0.07870 -0.00932 -0.00933 -0.05730 0.05380 0.05182 0.05693 0.01131 -0.00003 0.00019 0.00004 0.00216 0.00009 0.00021 0.00009 0.04311 0.00168 0.00065 0.00076 112.88357 -41.67586 -41.70411 -103.77954 -32.61585 -31.41480 -34.50948 12.71824 -0.15069 0.83738 0.17849 2.42356 0.38731 0.95666 0.38407 48.46407 7.50193 2.89323 3.38804 40.27966 -14.87098 -14.88106 -37.03112 -11.63815 -11.20958 -12.31384 4.53818 -0.05377 0.29880 0.06369 0.86479 0.13820 0.34136 0.13704 17.29318 2.67687 1.03238 1.20894 37.65390 -13.90157 -13.91099 -34.61713 -10.87948 -10.47885 -11.51112 4.24235 -0.05027 0.27932 0.05954 0.80841 0.12919 0.31911 0.12811 16.16587 2.50237 0.96508 1.13013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.107550 -0.013689 0.008758 0.070768 -0.048370 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-0.001588 -0.004461 0.000031 0.000593 -0.000376 0.000538 0.004358 0.002071 0.004918 0.007195 0.2973 0.9519 0.0741 0.6241 -0.2525 0.7394 0.7225 -0.1735 -0.6692 -0.191 -0.1865 0.3775 -32.704 -31.934 64.637 -11.67 -11.395 23.064 -10.909 -10.652 21.561 1 B 11 0.6651 0.411 0.6234 0.7245 -0.1532 -0.672 -0.1807 0.8987 -0.3996 -0.0375 0.0034 0.0341 -20.007 1.818 18.19 -7.139 0.649 6.491 -6.674 0.606 6.067 2 H 1 -0.4048 0.6989 -0.5897 -0.6668 0.2156 0.7133 0.6257 0.682 0.3787 -0.0377 0.0035 0.0342 -20.102 1.843 18.258 -7.173 0.658 6.515 -6.705 0.615 6.09 3 H 1 0.6586 -0.2373 0.7141 0.2336 0.9666 0.1057 0.7153 -0.0972 -0.692 -0.1853 -0.1232 0.3086 -40.065 -26.643 66.708 -14.296 -9.507 23.803 -13.364 -8.887 22.251 4 P 31 0.7237 0.3738 -0.5801 0.6879 -0.4579 0.5631 0.0552 0.8066 0.5885 -0.0549 -0.042 0.097 3.975 3.042 -7.017 1.418 1.086 -2.504 1.326 1.015 -2.341 5 O 17 -0.56 0.637 0.5297 0.8154 0.5368 0.2165 0.1465 -0.5531 0.8201 -0.0185 -0.0133 0.0318 1.339 0.966 -2.304 0.478 0.345 -0.822 0.447 0.322 -0.769 6 O 17 0.1824 0.9826 -0.036 0.9825 -0.1808 0.0445 -0.0372 0.0435 0.9984 -0.0726 -0.0664 0.139 5.256 4.805 -10.06 1.875 1.714 -3.59 1.753 1.603 -3.356 7 O 17 0.3201 0.6652 0.6746 0.9446 -0.1694 -0.2811 -0.0727 0.7272 -0.6825 -0.007 -0.0053 0.0123 -0.935 -0.715 1.65 -0.334 -0.255 0.589 -0.312 -0.238 0.55 8 C 13 0.9339 0.3272 -0.144 -0.1666 0.7547 0.6345 0.3163 -0.5686 0.7594 -0.0025 -0.0016 0.0041 -1.312 -0.867 2.178 -0.468 -0.309 0.777 -0.438 -0.289 0.727 9 H 1 0.9248 0.342 0.1667 -0.269 0.2778 0.9222 -0.2691 0.8977 -0.3489 -0.002 -0.0015 0.0035 -1.092 -0.778 1.87 -0.389 -0.278 0.667 -0.364 -0.26 0.624 10 H 1 0.1999 0.5223 0.829 0.9788 -0.1452 -0.1445 0.0449 0.8403 -0.5402 -0.004 -0.0019 0.0059 -2.134 -1.026 3.16 -0.761 -0.366 1.127 -0.712 -0.342 1.054 11 H 1 -0.6183 0.3582 0.6996 0.2251 0.9335 -0.279 0.753 0.015 0.6578 -0.0044 -0.004 0.0084 -0.586 -0.537 1.123 -0.209 -0.192 0.401 -0.195 -0.179 0.374 12 C 13 -0.5295 0.7157 0.4554 -0.1754 -0.6176 0.7667 0.83 0.3261 0.4526 -0.0017 -0.0015 0.0032 -0.933 -0.777 1.71 -0.333 -0.277 0.61 -0.311 -0.259 0.57 13 H 1 -0.5132 -0.383 0.7681 -0.0895 0.9139 0.3959 0.8536 -0.1344 0.5033 -0.0022 -0.0021 0.0043 -1.19 -1.095 2.285 -0.425 -0.391 0.815 -0.397 -0.365 0.762 14 H 1 -0.219 0.9757 0.004 0.7479 0.1704 -0.6415 0.6266 0.1375 0.7671 -0.0025 -0.0013 0.0038 -1.312 -0.716 2.029 -0.468 -0.256 0.724 -0.438 -0.239 0.677 15 H 1 0.2803 0.9377 -0.2052 0.9058 -0.3291 -0.2669 0.3178 0.111 0.9416 -0.0142 -0.0086 0.0228 -1.904 -1.153 3.057 -0.68 -0.411 1.091 -0.635 -0.385 1.02 16 C 13 0.3161 0.943 -0.1037 0.8506 -0.2333 0.4713 -0.4202 0.2372 0.8759 -0.0046 -0.0021 0.0067 -2.439 -1.133 3.572 -0.87 -0.404 1.274 -0.813 -0.378 1.191 17 H 1 -0.4893 0.7897 -0.3701 0.7317 0.6026 0.3186 -0.4746 0.115 0.8726 -0.0131 -0.0025 0.0157 -7.0 -1.36 8.36 -2.498 -0.485 2.983 -2.335 -0.454 2.789 18 H 1 -3.83131484e-01 3.90941350e-01 -1.92020617e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 5 1 1 15 8 8 8 6 1 1 1 6 1 1 1 6 1 1 1 0.030539105 0.001199922 0.010473444 -0.000376643 0.014669011 -0.001480187 0.000625172 -0.015580315 -0.000087276 -0.062282570 0.010274453 0.028668125 0.003783384 -0.052926206 -0.034144304 0.004320789 0.045859923 -0.040086971 0.009052201 0.000022078 0.042934516 -0.002094924 0.006175196 0.013832204 0.017729069 0.003544369 -0.011250050 0.002948092 -0.014864126 0.013361339 -0.012681746 -0.007678112 -0.015904456 -0.015969615 0.004184861 0.002401512 0.003333681 0.017624908 0.007711833 0.009496513 -0.015364677 0.013098968 0.010985067 -0.000255869 -0.020210304 0.013316404 -0.003322607 0.007436771 0.014189923 0.000373749 -0.016177796 -0.016746101 -0.012115014 -0.002043918 -0.010167799 0.018178459 0.001466552 0.062282570 0.019091378 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7527 0.7525 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 open 1 1 1 -712.288557157415 -712.288560217726 -0.000003060311 -712.288560481164 -0.000000263438 -712.288560502284 -0.000000021120 -712.288560506856 -0.000000004572 -712.288560508720 -0.000000001864 -712.288560508797 -0.000000000077 -712.288560508804 -0.000000000007 -712.288560509 8 0.7525 7.077421223262e+02 -2.716136509323e+03 7.767817847965e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572795250 LenY= 1572762768 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. 0.7525 (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 B H H P O O O C H H H C H H H C H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 0.07365 -0.00909 -0.00899 -0.05662 0.07687 0.05635 0.00113 0.00893 -0.00008 -0.00011 -0.00018 0.00872 -0.00009 0.00021 -0.00001 0.01145 0.00057 0.00065 0.00003 105.64396 -40.60966 -40.16703 -102.54795 -46.59544 -34.15964 -0.68259 10.03680 -0.36602 -0.50885 -0.80344 9.80039 -0.40056 0.93130 -0.06535 12.87191 2.56322 2.91294 0.11632 37.69639 -14.49054 -14.33260 -36.59166 -16.62641 -12.18901 -0.24357 3.58138 -0.13061 -0.18157 -0.28669 3.49702 -0.14293 0.33231 -0.02332 4.59302 0.91462 1.03941 0.04150 35.23903 -13.54592 -13.39828 -34.20631 -15.54257 -11.39443 -0.22769 3.34792 -0.12209 -0.16973 -0.26800 3.26906 -0.13361 0.31065 -0.02180 4.29361 0.85500 0.97165 0.03880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.300225 0.002374 0.002829 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2.6798 3.0231 30.6136 -35.2763 -0.9279 -5.5726 -15.6286 2.2982 10.3677 -16.6520 0.3634 -554.9978 -562.4552 -423.1288 -1.2806 0.7515 -4.0942 29.8702 10.0676 44.4355 -190.0863 -165.0984 -178.4106 17.9136 3.0076 0.8479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -712.2885605 0.752516 0. 0.750003 8.757E-9 1.301E-5 -5.2161503,3.7896351,1.4265152,0.7122161,3.5273975,-1.5290463 C01 [X(C3H11B1O3P1)] 1.3084213 -0.0078286 -0.6797287 -0.000042600 -0.000016214 -0.000012299 0.000022574 0.000004384 0.000006964 0.000010441 0.000000975 0.000000030 0.000029947 0.000014539 0.000017816 -0.000022147 0.000005685 0.000003935 -0.000030739 -0.000004772 -0.000014128 0.000027688 -0.000019645 0.000000510 0.000015273 -0.000010376 -0.000003579 0.000000507 0.000001642 0.000003301 0.000001381 0.000004953 -0.000003638 0.000006793 0.000001600 0.000001885 0.000013452 0.000005975 -0.000000346 -0.000007730 -0.000003057 0.000001233 -0.000001992 0.000001191 -0.000002271 -0.000003423 0.000001355 0.000006466 -0.000029969 0.000019617 -0.000014358 0.000001883 -0.000001068 0.000007400 0.000006935 -0.000001274 0.000000315 0.000001728 -0.000005511 0.000000762 125.815061 AuxInfo=1/0/N:8,12,16,1,6,5,7,4/E:(1,2,3)(5,6,7)/CRV:8.4/rA:19nBHHP4OOOCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;/rC:-1.1103,.7582,.1008;-1.5729,.9976,1.1862;-1.7122,.3011,-.8405;.6903,.995,-.1259;1.266,2.3158,.5793;1.7654,-.0817,.4382;1.1781,1.024,-1.6722;1.665,-1.4504,.0918;1.9775,-1.6121,-.9515;2.3322,-2.0064,.762;.6338,-1.8189,.2225;2.6567,2.5781,.6982;2.7577,3.627,1.0027;3.1104,1.9258,1.4576;3.1724,2.4253,-.2624;.4998,1.8075,-2.64;1.0502,1.6991,-3.5831;-.5355,1.4609,-2.7792;.4855,2.8701,-2.3503; Gaussian 16 GINC-NODO02 NSF coments ES64L-G16RevC.02 51 C1[X(C3H11BO3P)] 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 0 125.815061 AuxInfo=1/0/N:8,12,16,1,6,5,7,4/E:(1,2,3)(5,6,7)/CRV:8.4/rA:19nBHHP4OOOCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;/rC:-1.1103,.7582,.1008;-1.5729,.9976,1.1862;-1.7122,.3011,-.8405;.6903,.995,-.1259;1.266,2.3158,.5793;1.7654,-.0817,.4382;1.1781,1.024,-1.6722;1.665,-1.4504,.0918;1.9775,-1.6121,-.9515;2.3322,-2.0064,.762;.6338,-1.8189,.2225;2.6567,2.5781,.6982;2.7577,3.627,1.0027;3.1104,1.9258,1.4576;3.1724,2.4253,-.2624;.4998,1.8075,-2.64;1.0502,1.6991,-3.5831;-.5355,1.4609,-2.7792;.4855,2.8701,-2.3503; 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 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 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 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "BH2_POMe3.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 4 4 4 5 6 7 8 8 8 12 12 12 16 16 16 2 3 4 5 6 7 12 8 16 9 10 11 13 14 15 17 18 19 1.2039 1.2071 1.8302 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 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 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 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 3 4 4 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 19 125.9249 117.6427 116.2921 113.8999 121.5239 114.6032 98.9618 107.2493 98.284 122.698 120.6327 121.1204 110.7209 107.2997 111.128 109.3792 109.1846 109.0846 106.852 110.6399 111.1017 109.7421 109.3751 109.0974 106.9832 111.2447 111.0794 109.3944 109.1361 108.9566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 4 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 8 8 8 16 16 16 5 6 7 5 6 7 12 12 12 8 8 8 16 16 16 13 14 15 9 10 11 17 18 19 -41.1151 77.0293 -165.146 142.9318 -98.9239 18.9008 170.1633 39.7089 -61.9272 54.0092 179.3112 -71.6432 47.1069 -80.3927 177.4826 167.3473 -73.2301 48.1089 73.8275 -166.8715 -47.6955 177.0133 -63.5631 57.9966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00094 0.00139 0.00180 0.00206 0.00435 0.00542 0.00660 0.01108 0.04389 0.05778 0.06904 0.08045 0.08535 0.08551 0.08562 0.08569 0.08595 0.08675 0.11132 0.12967 0.13087 0.13243 0.14523 0.15122 0.16393 0.16639 0.18482 0.19057 0.19128 0.19181 0.19309 0.19413 0.19771 0.21983 0.24129 0.24493 0.32335 0.33266 0.33774 0.34059 0.34235 0.34468 0.34833 0.35107 0.35231 0.35349 0.36124 0.39091 0.41538 0.41759 0.43138 Angle between quadratic step and forces= 73.47 degrees. 1 2 0.00091640 0.00000059 0.00000055 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.27512 2.28113 3.45865 3.03141 3.06653 3.06446 2.68385 2.67481 2.67964 2.08060 2.07316 2.08407 2.07280 2.07692 2.08039 2.07366 2.07973 2.08163 2.19780 2.05325 2.02968 1.98793 2.12099 2.00020 1.72721 1.87185 1.71538 2.14148 2.10544 2.11395 1.93244 1.87273 1.93955 1.90903 1.90563 1.90389 1.86492 1.93103 1.93909 1.91536 1.90895 1.90411 1.86721 1.94159 1.93870 1.90929 1.90478 1.90165 -0.71759 1.34441 -2.88234 2.49463 -1.72655 0.32988 2.96991 0.69305 -1.08083 0.94264 3.12957 -1.25041 0.82217 -1.40312 3.09765 2.92076 -1.27811 0.83966 1.28853 -2.91246 -0.83244 3.08946 -1.10939 1.01223 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00008 -0.00001 -0.00005 0.00006 0.00003 -0.00002 0.00009 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00039 -0.00063 0.00025 -0.00023 -0.00001 0.00019 0.00006 0.00008 -0.00008 0.00001 0.00019 -0.00014 0.00005 -0.00006 -0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00008 -0.00002 -0.00001 0.00003 0.00001 0.00006 0.00049 0.00036 0.00042 0.00042 0.00029 0.00034 -0.00011 -0.00001 0.00003 0.00053 0.00028 0.00036 -0.00068 -0.00058 -0.00064 0.00054 0.00055 0.00053 -0.00197 -0.00199 -0.00201 -0.00045 -0.00047 -0.00042 0.00001 -0.00005 0.00008 -0.00001 -0.00005 0.00006 0.00003 -0.00002 0.00009 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00039 -0.00063 0.00025 -0.00023 -0.00001 0.00019 0.00006 0.00008 -0.00008 0.00001 0.00019 -0.00014 0.00005 -0.00006 -0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00008 -0.00002 -0.00001 0.00003 0.00001 0.00006 0.00049 0.00036 0.00042 0.00042 0.00029 0.00034 -0.00011 -0.00001 0.00003 0.00053 0.00028 0.00036 -0.00068 -0.00058 -0.00064 0.00054 0.00055 0.00053 -0.00197 -0.00199 -0.00201 -0.00045 -0.00047 -0.00042 2.27514 2.28107 3.45873 3.03140 3.06648 3.06452 2.68389 2.67480 2.67973 2.08059 2.07314 2.08405 2.07278 2.07691 2.08038 2.07365 2.07970 2.08161 2.19819 2.05262 2.02993 1.98770 2.12098 2.00039 1.72727 1.87193 1.71530 2.14149 2.10563 2.11381 1.93249 1.87268 1.93952 1.90902 1.90566 1.90391 1.86488 1.93103 1.93908 1.91539 1.90899 1.90410 1.86713 1.94157 1.93869 1.90932 1.90480 1.90171 -0.71710 1.34478 -2.88192 2.49505 -1.72626 0.33022 2.96980 0.69304 -1.08080 0.94317 3.12985 -1.25005 0.82149 -1.40370 3.09702 2.92130 -1.27756 0.84019 1.28656 -2.91444 -0.83446 3.08901 -1.10986 1.01182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.002764 0.000916 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.316154e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 179 A 171 A 171 289 179 37 36 519.3334847487 19 19 19 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 -0.0094430569 0.000000 1.203944 0.000000 1.207120 2.147557 0.000000 1.830238 2.616087 2.600794 0.000000 2.881328 3.188319 3.865792 1.604154 0.000000 3.014765 3.587276 3.724908 1.622740 2.453081 0.000000 2.907031 3.967255 3.093202 1.621643 2.597267 2.453835 0.000000 3.546844 4.204091 3.916884 2.641492 3.818606 1.415450 3.077578 0.000000 4.032395 4.897535 4.157702 3.022530 4.275374 2.078099 2.847433 1.101005 0.000000 4.464412 4.945076 4.924386 3.534497 4.455570 2.032387 4.054729 1.097068 1.793702 0.000000 3.114174 3.705546 3.335837 2.836001 4.198043 2.084490 3.459532 1.102840 1.796245 1.791925 0.000000 4.226035 4.541563 5.161323 2.655537 1.420235 2.817171 3.196893 4.192858 4.554195 4.596377 4.863367 0.000000 4.899454 5.069640 5.868395 3.531971 2.030626 3.880424 4.052814 5.272941 5.645882 5.654561 5.897278 1.096879 0.000000 4.584602 4.782115 5.583711 3.038168 2.079764 2.622629 3.787125 3.918349 4.427633 4.068343 4.656418 1.099057 1.795967 0.000000 4.610070 5.162819 5.357740 2.867932 2.086829 2.959017 2.815744 4.173646 4.266608 4.625545 4.969265 1.100896 1.793412 1.792101 0.000000 3.347466 4.426306 3.224929 2.649036 3.348124 3.827086 1.418004 4.408467 4.090098 5.429343 4.621993 4.048499 4.655989 4.860046 3.630159 0.000000 4.373153 5.488132 4.136094 3.546513 4.213425 4.455795 2.030733 4.878792 4.330134 5.852773 5.199300 4.656537 5.259436 5.450182 4.007296 1.097333 0.000000 3.019758 4.125034 2.547272 2.959736 3.905922 4.245692 2.086358 4.643370 4.370328 5.725980 4.597282 4.850875 5.462567 5.608865 4.584004 1.100544 1.793709 0.000000 3.607605 4.500048 3.702588 2.916516 3.082069 4.257633 2.085123 5.101207 4.926848 6.072707 5.350571 3.754075 4.120447 4.720381 3.431726 1.101553 1.791664 1.792276 0.000000 C3H11BO3P(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 0 125.815061 AuxInfo=1/0/N:8,12,16,1,6,5,7,4/E:(1,2,3)(5,6,7)/CRV:8.4/rA:19nBHHP4OOOCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;/rC:-.1423,-1.1704,1.9131;.1911,-.6998,2.9699;-.5013,-2.3076,1.7259;.0117,-.1137,.4266;-.4368,1.4084,.6619;1.448,.1523,-.2801;-.7915,-.6562,-.8735;2.2676,-.9308,-.6782;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,-.7741;-2.4643,-1.3556,-1.7881;-2.2224,-1.9758,-.1224;-2.785,-.2938,-.381; 1.7402845 1.6572340 1.2810372 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= 179 179 179 179 179 MxSgAt= 19 MxSgA2= 19. 1 open 1 1 1 -712.288560508810 -712.288560509 1 0.7525 7.077421219782e+02 -2.716136508315e+03 7.767817841358e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572795250 LenY= 1572762768 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. 0.7525 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 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. 5677 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=447158165. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.64D-14 1.67D-09 XBig12= 5.82D+01 2.55D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.64D-14 1.67D-09 XBig12= 4.25D+00 3.85D-01. 57 vectors produced by pass 2 Test12= 1.64D-14 1.67D-09 XBig12= 1.07D-01 6.65D-02. 57 vectors produced by pass 3 Test12= 1.64D-14 1.67D-09 XBig12= 1.68D-03 6.90D-03. 57 vectors produced by pass 4 Test12= 1.64D-14 1.67D-09 XBig12= 1.62D-05 4.94D-04. 57 vectors produced by pass 5 Test12= 1.64D-14 1.67D-09 XBig12= 1.45D-07 4.03D-05. 57 vectors produced by pass 6 Test12= 1.64D-14 1.67D-09 XBig12= 1.39D-09 3.95D-06. 26 vectors produced by pass 7 Test12= 1.64D-14 1.67D-09 XBig12= 1.12D-11 3.18D-07. 4 vectors produced by pass 8 Test12= 1.64D-14 1.67D-09 XBig12= 1.00D-13 3.07D-08. 3 vectors produced by pass 9 Test12= 1.64D-14 1.67D-09 XBig12= 8.51D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 432 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.220 0.184 79.524 -0.824 -7.354 78.575 74.944 0.783 78.531 -1.561 -4.362 79.523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 B H H P O O O C H H H C H H H C H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 0.07365 -0.00909 -0.00899 -0.05662 0.07687 0.05635 0.00113 0.00893 -0.00008 -0.00011 -0.00018 0.00872 -0.00009 0.00021 -0.00001 0.01145 0.00057 0.00065 0.00003 105.64396 -40.60967 -40.16699 -102.54784 -46.59545 -34.15962 -0.68258 10.03684 -0.36603 -0.50885 -0.80346 9.80046 -0.40059 0.93128 -0.06538 12.87194 2.56323 2.91295 0.11632 37.69639 -14.49054 -14.33258 -36.59162 -16.62642 -12.18900 -0.24356 3.58139 -0.13061 -0.18157 -0.28670 3.49705 -0.14294 0.33230 -0.02333 4.59303 0.91462 1.03941 0.04151 35.23903 -13.54593 -13.39827 -34.20628 -15.54257 -11.39442 -0.22768 3.34793 -0.12209 -0.16973 -0.26801 3.26908 -0.13362 0.31064 -0.02181 4.29362 0.85500 0.97165 0.03880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.300225 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-178.4106 17.9136 3.0076 0.8479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -712.2885605 0.752516 0. 0.750003 2.774E-9 1.301E-5 0.1506334 0.1627824 -712.1257781 -712.1248339 -712.1766952 -5.2161498,3.789634,1.4265158,0.7122163,3.5273973,-1.5290463 C01 [X(C3H11B1O3P1)] 1.3084215 -0.0078285 -0.6797288 -0.2358672 0.0426541 0.0084209 0.0477569 -0.4260978 0.1246061 -0.0433074 0.158601 -0.1094303 -0.1171292 -0.0072962 0.094808 -0.0069145 0.0023102 -0.0451534 0.0948619 -0.0452958 -0.1872017 -0.1556888 -0.0548674 -0.0617347 -0.0840295 -0.0085521 -0.0716347 -0.0661518 -0.0694006 -0.1625058 2.5020029 -0.0464748 -0.1290157 0.3727774 2.1116382 0.2031496 0.4706309 -0.2187988 2.1456642 -1.5005454 -0.5999872 -0.3026104 -0.6165526 -1.0485984 -0.3263548 -0.3565655 -0.2435796 -0.6897899 -1.1130612 0.4644679 -0.1067216 0.3377077 -1.6446696 0.0340963 -0.1751006 0.0635739 -0.5573602 -0.7583098 0.0636618 0.0961465 0.0696094 -0.6935501 0.3080705 -0.0463083 0.4446372 -1.6703958 0.2108261 0.0754194 -0.0240725 -0.2494124 1.0228274 0.0226269 -0.0719593 0.198652 0.2754627 0.0547075 -0.0006248 0.044208 0.0167295 -0.0261093 0.0129513 0.0698442 -0.0902959 -0.082565 0.0119357 0.0856727 -0.0658856 0.0533747 -0.0419786 0.0262686 -0.0735435 0.0581422 0.0109613 -0.0411943 -0.1191325 0.0299325 -0.0031527 -0.0026536 -0.0074182 0.0403964 -0.0296216 0.0551092 0.919274 0.3649288 0.2183016 0.142663 0.355372 0.0347552 0.03705 0.0099803 0.2944919 -0.0069897 -0.0266968 -0.0210572 -0.0680616 -0.0987133 -0.0623588 -0.022321 -0.0447411 0.0683434 -0.0535541 -0.0483376 -0.0474506 0.0561165 0.0235159 0.0876481 -0.0601075 0.04957 -0.0107166 -0.0371379 -0.0480944 0.0004175 0.0206619 0.0614646 -0.0268773 0.0927766 -0.0014978 -0.0655803 0.3041769 -0.1566851 0.3278296 -0.0802913 0.446931 -0.3992692 0.0782795 -0.2342606 0.7476859 0.0226313 0.0149885 0.0877804 0.0330587 0.0628065 0.0075329 0.0432213 0.0328333 -0.1061125 -0.0607384 -0.0137122 -0.0935509 -0.0519856 0.0122879 0.0345308 0.002385 0.0224702 0.0395181 0.0546616 0.0101158 -0.0557459 0.0099445 -0.1082307 0.0428301 -0.0140808 -0.0609683 0.0044217 85.7438038|2.68095|76.4460211|0.9910632|-2.282635|73.1295341 -0.000042636 -0.000016206 -0.000012293 0.000022576 0.000004380 0.000006963 0.000010441 0.000000970 0.000000029 0.000029958 0.000014509 0.000017819 -0.000022130 0.000005709 0.000003946 -0.000030724 -0.000004770 -0.000014112 0.000027680 -0.000019629 0.000000470 0.000015282 -0.000010344 -0.000003584 0.000000510 0.000001636 0.000003288 0.000001393 0.000004941 -0.000003628 0.000006763 0.000001588 0.000001889 0.000013456 0.000005985 -0.000000345 -0.000007732 -0.000003071 0.000001228 -0.000001997 0.000001192 -0.000002273 -0.000003427 0.000001357 0.000006472 -0.000029959 0.000019614 -0.000014372 0.000001870 -0.000001065 0.000007425 0.000006945 -0.000001274 0.000000317 0.000001730 -0.000005521 0.000000760 125.815061 AuxInfo=1/0/N:8,12,16,1,6,5,7,4/E:(1,2,3)(5,6,7)/CRV:8.4/rA:19nBHHP4OOOCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;/rC:-1.1103,.7582,.1008;-1.5729,.9976,1.1862;-1.7122,.3011,-.8405;.6903,.995,-.1259;1.266,2.3158,.5793;1.7654,-.0817,.4382;1.1781,1.024,-1.6722;1.665,-1.4504,.0918;1.9775,-1.6121,-.9515;2.3322,-2.0064,.762;.6338,-1.8189,.2225;2.6567,2.5781,.6982;2.7577,3.627,1.0027;3.1104,1.9258,1.4576;3.1724,2.4253,-.2624;.4998,1.8075,-2.64;1.0502,1.6991,-3.5831;-.5355,1.4609,-2.7792;.4855,2.8701,-2.3503; Gaussian 16 5-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 51 C1[X(C3H11BO3P)] 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 0 125.815061 AuxInfo=1/0/N:8,12,16,1,6,5,7,4/E:(1,2,3)(5,6,7)/CRV:8.4/rA:19nBHHP4OOOCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;/rC:-1.1103,.7582,.1008;-1.5729,.9976,1.1862;-1.7122,.3011,-.8405;.6903,.995,-.1259;1.266,2.3158,.5793;1.7654,-.0817,.4382;1.1781,1.024,-1.6722;1.665,-1.4504,.0918;1.9775,-1.6121,-.9515;2.3322,-2.0064,.762;.6338,-1.8189,.2225;2.6567,2.5781,.6982;2.7577,3.627,1.0027;3.1104,1.9258,1.4576;3.1724,2.4253,-.2624;.4998,1.8075,-2.64;1.0502,1.6991,-3.5831;-.5355,1.4609,-2.7792;.4855,2.8701,-2.3503; chk=BH2_POMe3.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 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 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 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "BH2_POMe3.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 465 A 413 A 413 613 465 37 36 519.3334847487 19 19 19 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 -0.0094430569 0.000000 1.203944 0.000000 1.207120 2.147557 0.000000 1.830238 2.616087 2.600794 0.000000 2.881328 3.188319 3.865792 1.604154 0.000000 3.014765 3.587276 3.724908 1.622740 2.453081 0.000000 2.907031 3.967255 3.093202 1.621643 2.597267 2.453835 0.000000 3.546844 4.204091 3.916884 2.641492 3.818606 1.415450 3.077578 0.000000 4.032395 4.897535 4.157702 3.022530 4.275374 2.078099 2.847433 1.101005 0.000000 4.464412 4.945076 4.924386 3.534497 4.455570 2.032387 4.054729 1.097068 1.793702 0.000000 3.114174 3.705546 3.335837 2.836001 4.198043 2.084490 3.459532 1.102840 1.796245 1.791925 0.000000 4.226035 4.541563 5.161323 2.655537 1.420235 2.817171 3.196893 4.192858 4.554195 4.596377 4.863367 0.000000 4.899454 5.069640 5.868395 3.531971 2.030626 3.880424 4.052814 5.272941 5.645882 5.654561 5.897278 1.096879 0.000000 4.584602 4.782115 5.583711 3.038168 2.079764 2.622629 3.787125 3.918349 4.427633 4.068343 4.656418 1.099057 1.795967 0.000000 4.610070 5.162819 5.357740 2.867932 2.086829 2.959017 2.815744 4.173646 4.266608 4.625545 4.969265 1.100896 1.793412 1.792101 0.000000 3.347466 4.426306 3.224929 2.649036 3.348124 3.827086 1.418004 4.408467 4.090098 5.429343 4.621993 4.048499 4.655989 4.860046 3.630159 0.000000 4.373153 5.488132 4.136094 3.546513 4.213425 4.455795 2.030733 4.878792 4.330134 5.852773 5.199300 4.656537 5.259436 5.450182 4.007296 1.097333 0.000000 3.019758 4.125034 2.547272 2.959736 3.905922 4.245692 2.086358 4.643370 4.370328 5.725980 4.597282 4.850875 5.462567 5.608865 4.584004 1.100544 1.793709 0.000000 3.607605 4.500048 3.702588 2.916516 3.082069 4.257633 2.085123 5.101207 4.926848 6.072707 5.350571 3.754075 4.120447 4.720381 3.431726 1.101553 1.791664 1.792276 0.000000 C3H11BO3P(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 0 125.815061 AuxInfo=1/0/N:8,12,16,1,6,5,7,4/E:(1,2,3)(5,6,7)/CRV:8.4/rA:19nBHHP4OOOCHHHCHHHCHHH/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;/rC:-.1423,-1.1704,1.9131;.1911,-.6998,2.9699;-.5013,-2.3076,1.7259;.0117,-.1137,.4266;-.4368,1.4084,.6619;1.448,.1523,-.2801;-.7915,-.6562,-.8735;2.2676,-.9308,-.6782;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,-.7741;-2.4643,-1.3556,-1.7881;-2.2224,-1.9758,-.1224;-2.785,-.2938,-.381; 1.7402845 1.6572340 1.2810372 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= 463 463 463 463 463 MxSgAt= 19 MxSgA2= 19. 1 open 1 1 1 -712.609099672807 -712.670833226067 -0.061733553260 -712.862521817912 -0.191688591845 -712.863327411791 -0.000805593879 -712.863354271951 -0.000026860160 -712.863358597456 -0.000004325504 -712.863359477931 -0.000000880476 -712.863359700728 -0.000000222797 -712.863359750623 -0.000000049895 -712.863359760625 -0.000000010002 -712.863359761647 -0.000000001022 -712.863359761774 -0.000000000127 -712.863359761775 -0.000000000001 -712.863359762 13 0.7528 7.101797967580e+02 -2.719875223926e+03 7.775080257142e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572421418 LenY= 1572204728 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. 0.7528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 B H H P O O O C H H H C H H H C H H H 11 1 1 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 0.01731 -0.00942 -0.00948 -0.06691 0.06252 0.04023 -0.00019 0.00778 -0.00011 -0.00014 -0.00028 0.00695 -0.00008 0.00022 -0.00006 0.01032 0.00066 0.00055 -0.00004 24.82434 -42.10113 -42.36058 -121.18091 -37.89895 -24.38806 0.11545 8.74201 -0.49519 -0.62238 -1.23150 7.81050 -0.36552 0.98021 -0.26352 11.60334 2.93009 2.45129 -0.16077 8.85794 -15.02273 -15.11531 -43.24036 -13.52329 -8.70227 0.04120 3.11937 -0.17670 -0.22208 -0.43943 2.78698 -0.13043 0.34976 -0.09403 4.14036 1.04553 0.87468 -0.05737 8.28051 -14.04342 -14.12997 -40.42160 -12.64173 -8.13498 0.03851 2.91602 -0.16518 -0.20760 -0.41078 2.60530 -0.12192 0.32696 -0.08790 3.87046 0.97737 0.81766 -0.05363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.303240 0.003377 0.004590 0.296577 0.014252 -0.041605 -0.009546 -0.002966 -0.001514 0.002858 0.004533 -0.007136 -0.001528 -0.000872 -0.002154 -0.000968 0.000040 0.000262 0.003159 -0.134318 -0.025153 0.028876 -0.104882 0.017417 -0.011809 -0.003973 -0.002182 -0.002264 -0.002166 -0.004726 0.007505 0.003011 0.002340 0.000584 -0.004721 -0.002109 -0.001630 -0.003850 -0.168921 0.021775 -0.033466 -0.191696 -0.031669 0.053414 0.013518 0.005148 0.003779 -0.000692 0.000193 -0.000368 -0.001483 -0.001468 0.001570 0.005689 0.002069 0.001368 0.000691 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -0.155767 -0.005096 0.006286 -0.168653 0.046627 0.061494 -0.023089 -0.001349 -0.000638 0.000161 -0.003729 0.001264 -0.000991 0.001169 -0.000381 0.001369 0.000648 0.004468 -0.001745 -0.068779 0.010468 -0.004886 -0.075514 -0.002693 -0.086985 -0.034481 -0.005978 -0.002979 -0.003274 -0.008662 -0.001202 -0.000122 -0.000732 0.000520 0.006598 0.002776 0.005739 0.005495 0.016597 0.019653 0.004340 0.044441 -0.003184 -0.111318 0.040931 -0.006931 0.001595 -0.000853 -0.000444 -0.009707 -0.001421 -0.002134 -0.002958 0.000888 0.000836 0.003281 -0.000933 0.3253 0.8041 0.4977 -0.0437 -0.5129 0.8573 0.9446 -0.3006 -0.1317 -0.1871 -0.1753 0.3624 -32.027 -30.021 62.048 -11.428 -10.712 22.14 -10.683 -10.014 20.697 1 B 11 0.223 0.906 -0.3597 0.9312 -0.3071 -0.1962 0.2882 0.2912 0.9122 -0.0342 0.0029 0.0314 -18.253 1.522 16.731 -6.513 0.543 5.97 -6.089 0.508 5.581 2 H 1 0.1365 -0.0812 0.9873 0.9644 -0.2169 -0.1511 0.2264 0.9728 0.0487 -0.0345 0.0039 0.0306 -18.406 2.103 16.303 -6.568 0.75 5.817 -6.14 0.702 5.438 3 H 1 0.0178 -0.3636 0.9314 0.3741 0.8663 0.331 0.9272 -0.3426 -0.1514 -0.2105 -0.1607 0.3712 -45.503 -34.749 80.253 -16.237 -12.399 28.636 -15.178 -11.591 26.769 4 P 31 -0.1451 0.1996 0.9691 0.705 -0.6664 0.2428 0.6942 0.7184 -0.0441 -0.0319 -0.0308 0.0627 2.31 2.225 -4.535 0.824 0.794 -1.618 0.77 0.742 -1.513 5 O 17 0.4118 0.601 0.685 0.8071 -0.5895 0.032 -0.423 -0.5397 0.7278 -0.0965 -0.09 0.1865 6.986 6.51 -13.496 2.493 2.323 -4.816 2.33 2.171 -4.502 6 O 17 0.3753 -0.5922 0.7131 0.7999 0.5956 0.0737 -0.4684 0.5427 0.6972 -0.0386 -0.0299 0.0685 2.795 2.165 -4.959 0.997 0.772 -1.77 0.932 0.722 -1.654 7 O 17 0.5991 0.6028 0.5269 0.7312 -0.6801 -0.0534 -0.3262 -0.4172 0.8483 -0.0096 -0.0013 0.0109 -1.286 -0.171 1.457 -0.459 -0.061 0.52 -0.429 -0.057 0.486 8 C 13 0.8472 -0.2857 0.4478 0.3514 0.9337 -0.0692 -0.3984 0.216 0.8914 -0.0029 -0.0026 0.0055 -1.533 -1.399 2.932 -0.547 -0.499 1.046 -0.511 -0.467 0.978 9 H 1 0.3781 0.5845 0.718 -0.3606 0.8072 -0.4672 0.8526 0.0823 -0.516 -0.0031 -0.0017 0.0049 -1.659 -0.931 2.59 -0.592 -0.332 0.924 -0.554 -0.31 0.864 10 H 1 0.5524 0.6022 0.5764 -0.2599 0.7814 -0.5673 0.792 -0.1636 -0.5881 -0.0086 -0.0032 0.0117 -4.573 -1.688 6.261 -1.632 -0.602 2.234 -1.526 -0.563 2.089 11 H 1 0.8736 0.2111 0.4386 -0.48 0.5225 0.7047 0.0804 0.8261 -0.5578 -0.0074 -0.0067 0.0142 -0.998 -0.905 1.903 -0.356 -0.323 0.679 -0.333 -0.302 0.635 12 C 13 0.603 0.3149 0.733 0.7778 -0.0277 -0.6279 -0.1774 0.9487 -0.2616 -0.0022 -0.0014 0.0036 -1.171 -0.744 1.915 -0.418 -0.265 0.683 -0.391 -0.248 0.639 13 H 1 0.1495 0.3716 0.9163 0.9464 -0.3222 -0.0237 0.2864 0.8707 -0.3998 -0.0025 -0.0013 0.0037 -1.309 -0.668 1.977 -0.467 -0.238 0.705 -0.437 -0.223 0.659 14 H 1 0.9841 -0.0472 -0.1714 0.146 0.7649 0.6274 0.1015 -0.6424 0.7596 -0.0022 -0.0019 0.0041 -1.188 -1.022 2.21 -0.424 -0.365 0.789 -0.396 -0.341 0.737 15 H 1 0.6689 -0.6624 -0.3373 0.5257 0.7424 -0.4154 0.5256 0.1005 0.8448 -0.0057 -0.0042 0.0099 -0.758 -0.57 1.328 -0.271 -0.203 0.474 -0.253 -0.19 0.443 16 C 13 -0.1998 0.978 -0.0603 0.7996 0.1272 -0.5869 0.5663 0.1655 0.8074 -0.0023 -0.0019 0.0042 -1.224 -1.011 2.234 -0.437 -0.361 0.797 -0.408 -0.337 0.745 17 H 1 0.7584 -0.5392 -0.3662 0.1802 0.7134 -0.6772 0.6264 0.4476 0.6382 -0.0057 -0.0036 0.0093 -3.034 -1.929 4.963 -1.083 -0.688 1.771 -1.012 -0.643 1.655 18 H 1 PT1006.200S Sat Oct 5 17:32:11 2024 -77.33095 -19.28798 -19.28742 -19.28435 -10.34666 -10.34609 -10.34465 -6.80693 -6.76087 -4.90992 -4.90929 -4.90471 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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)|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) GINC-NODO02 NSF 2024-10-05T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-712.8633598 S2=0.752798 S2-1=0. S2A=0.750005 RMSD=4.553e-09 Dipole=1.2741658,0.0087899,-0.6253413 Quadrupole=-5.0092191,3.6032835,1.4059356,0.623902,3.3062403,-1.4278127 PG=C01 [X(C3H11B1O3P1)] 0 -1.1102917838 0.7581659124 0.1008052433 0 -1.5728939243 0.997578068 1.1862369283 0 -1.7121542912 0.3011020017 -0.8404665553 0 0.6903427555 0.9950128965 -0.1258848193 0 1.2659825152 2.3158482282 0.5793398843 0 1.7653937687 -0.0817092421 0.4382253331 0 1.1780981156 1.0240255819 -1.6721634658 0 1.6649790048 -1.450428689 0.0917844834 0 1.9775110281 -1.612149098 -0.9514715607 0 2.3322216974 -2.0064037076 0.7620362206 0 0.6337779617 -1.8189449199 0.2224586198 0 2.6567296155 2.5780596263 0.698226895 0 2.7576656895 3.6269919394 1.0026887375 0 3.1104220797 1.9257764787 1.4575790257 0 3.1723909146 2.4253429603 -0.2623681347 0 0.4997530599 1.8074820071 -2.6400370786 0 1.0502068456 1.6991355849 -3.5831183291 0 -0.535489448 1.4609372544 -2.7792388323 0 0.4854806356 2.8701481768 -2.3502872451