Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 59 60 295 (5D, 7F) def2SVP 93 93 C1[X(C8H19BO4P)] C1[X(C8H19BO4P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 201.86796099999995 0 2 AuxInfo=1/0/N:22,26,13,16,17,18,19,21,20;4,7,10,1,33/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,5.4/rA:33nB4HHCHHCHHCHHC3HHC3C3O1O1OOCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s1;s13;s13;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s10;s4;s7;s1s4s7s10;/rC:-1.0936,.3934,1.7174;-1.2025,1.5966,1.9779;-1.5547,-.3212,2.6151;-3.9374,.6237,.49;-4.3471,.0494,1.3296;-3.9541,1.6891,.7531;-1.6966,1.0168,-1.3063;-.6817,.677,-1.554;-1.6665,2.0906,-1.0739;-2.3412,-1.6348,-.3421;-1.3613,-1.942,-.7334;-2.6037,-2.2543,.5269;1.6151,-.122,.8795;1.9677,-.4014,1.891;-.4064,.1338,1.4641;1.3702,-1.2069,-.0509;1.8948,1.2563,.5111;.8021,-1.1514,-1.1257;2.5801,2.0009,1.1746;1.3629,1.6298,-.6655;1.8685,-2.3601,.4256;1.6843,-3.5096,-.3773;2.2023,-4.3282,.1352;.6157,-3.7537,-.4804;2.1054,-3.3642,-1.3825;1.6371,2.9527,-1.0833;1.1197,3.0848,-2.041;1.2687,3.6826,-.3473;2.7174,3.1107,-1.2148;-3.1021,-1.7641,-1.1328;-4.5684,.4635,-.4033;-2.3817,.8355,-2.1481;-2.2211,.1056,.1716; /usr/local/CompChem/Gaussian/g16/g16 Output=PMe3_2COOMe_add2.log chk=PMe3_2COOMe_add2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 11 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 1 31 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 3 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 4 4 7 7 7 7 10 10 10 10 13 13 13 13 16 16 17 17 20 21 22 22 22 26 26 26 2 3 15 33 5 6 31 33 8 9 32 33 11 12 30 33 14 15 16 17 18 21 19 20 26 22 23 24 25 27 28 29 1.2358 1.2366 0.7771 1.9349 1.0966 1.0976 1.1054 1.8209 1.0986 1.0991 1.1004 1.8137 1.0989 1.099 1.105 1.8185 1.1071 2.1199 1.45 1.4538 1.217 1.3436 1.2101 1.3441 1.4141 1.4142 1.0959 1.1009 1.0995 1.0965 1.1001 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 3 3 15 5 5 5 6 6 31 8 8 8 9 9 32 11 11 11 12 12 30 14 14 14 15 15 16 13 13 18 13 13 19 17 16 21 21 21 23 23 24 20 20 20 27 27 28 1 1 1 4 4 7 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 20 21 22 22 22 22 22 22 26 26 26 26 26 26 33 33 33 33 33 33 3 15 33 15 33 33 6 31 33 31 33 33 9 32 33 32 33 33 12 30 33 30 33 33 15 16 17 16 17 17 18 21 21 19 20 20 26 22 23 24 25 24 25 25 27 28 29 28 29 29 4 7 10 7 10 10 112.1344 118.1598 105.1809 111.9246 106.0639 101.834 108.6136 109.2432 109.695 109.0068 109.4218 110.8226 108.9404 110.5922 107.1824 109.8629 109.0591 111.1342 109.6906 109.0503 108.0117 109.5972 109.3865 111.0781 94.7142 116.8203 114.1765 96.0946 97.9887 125.3956 127.6909 110.6102 121.6988 123.5976 114.1511 122.2118 116.2251 116.6194 106.2702 111.0886 111.198 109.6956 110.1976 108.3838 106.2204 110.9857 111.1129 110.2607 109.9848 108.2798 111.5427 114.0629 113.9867 105.7899 105.0379 105.6512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 1 1 15 15 13 13 7 7 -1 -2 180.7368 estimate D2E/DX2|estimate D2E/DX2 166.607 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 2 3 3 3 33 33 33 2 2 2 3 3 3 15 15 15 5 5 5 6 6 6 31 31 31 8 8 8 9 9 9 32 32 32 11 11 11 12 12 12 30 30 30 14 14 15 15 17 17 14 14 15 15 16 16 13 18 13 19 17 17 17 16 16 16 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 16 16 17 17 20 20 20 21 21 21 13 13 13 13 13 13 13 13 13 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 16 16 16 16 16 16 17 17 17 17 17 17 21 21 20 20 26 26 26 22 22 22 14 16 17 14 16 17 14 16 17 4 7 10 4 7 10 4 7 10 1 7 10 1 7 10 1 7 10 1 4 10 1 4 10 1 4 10 1 4 7 1 4 7 1 4 7 18 21 18 21 18 21 19 20 19 20 19 20 22 22 26 26 27 28 29 23 24 25 93.4074 -148.4556 -21.3677 -34.9226 83.2144 -149.6977 -153.6528 -35.5158 91.5721 -56.6821 63.098 -175.4305 62.2909 -177.929 -56.4574 179.5059 -60.714 60.7576 -59.8535 175.5923 64.1064 59.2036 -65.3506 -176.8365 179.4391 54.8849 -56.601 60.2673 -176.7637 -65.7101 -57.5258 65.4432 176.4968 -178.7874 -55.8183 55.2352 -68.447 169.162 57.5771 50.8946 -71.4964 176.9187 172.0051 49.6141 -61.9707 168.2017 -11.8132 69.7719 -110.243 -34.5474 145.4377 7.8927 -174.3505 106.7499 -75.4933 -149.8803 27.8765 179.2308 -0.783 -178.4229 -0.6312 -179.214 -59.3557 61.19 176.6198 -64.1161 56.6887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 309 A 295 A 495 309 1100.2797209336 33 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 29 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00149 0.00278 0.00462 0.00736 0.00943 0.01051 0.01203 0.01355 0.01403 0.01532 0.01827 0.02317 0.02438 0.02517 0.03421 0.03568 0.03927 0.04316 0.04686 0.04961 0.05886 0.05971 0.06021 0.06102 0.06245 0.06382 0.06630 0.06839 0.07120 0.08349 0.10217 0.10256 0.10619 0.10693 0.10965 0.11415 0.13407 0.14198 0.15443 0.15927 0.15985 0.15991 0.15997 0.16000 0.16002 0.16013 0.16018 0.16027 0.16044 0.16060 0.16082 0.16204 0.16964 0.17905 0.20302 0.22255 0.22632 0.24495 0.24723 0.25012 0.25156 0.25207 0.25337 0.25560 0.27129 0.29228 0.30884 0.33099 0.33124 0.33595 0.33636 0.33683 0.33712 0.33733 0.33775 0.33796 0.33836 0.33954 0.34030 0.34078 0.34100 0.34142 0.36181 0.38141 0.39028 0.43421 0.43530 0.56185 0.56312 0.93175 0.98142 0.99870 -1.61071095e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.31546 2.31526 2.31768 3.63521 2.07695 2.07770 2.07823 3.44642 2.07772 2.07726 2.07828 3.43508 2.07719 2.07717 2.07805 3.44124 2.05987 4.68994 2.76854 2.77078 2.28758 2.53291 2.28388 2.52042 2.67657 2.67505 2.07006 2.07964 2.07769 2.07106 2.07922 2.07749 1.97913 1.97643 1.85149 1.95288 1.82126 1.86892 1.88609 1.91381 1.90260 1.91052 1.89946 1.95021 1.90426 1.92793 1.88198 1.91110 1.89636 1.94147 1.90800 1.90902 1.87697 1.91472 1.90716 1.94732 1.77607 2.04735 2.00113 1.44470 1.52640 2.23467 2.22559 1.91487 2.14265 2.12160 2.00413 2.15740 2.01948 2.03409 1.85472 1.93238 1.93854 1.91577 1.92642 1.89601 1.85266 1.92488 1.93848 1.92566 1.92374 1.89844 1.94414 2.02591 1.98697 1.82929 1.83356 1.82649 2.75784 2.61802 1.76682 -2.45486 -0.18232 -0.42091 1.64060 -2.37005 -2.64727 -0.58577 1.68678 -1.30014 0.79120 2.91372 0.79463 2.88597 -1.27469 2.86749 -1.32436 0.79817 -1.04052 3.03848 1.11861 1.01282 -1.19137 -3.11124 3.12462 0.92043 -0.99944 1.01088 -3.11985 -1.19487 -1.05087 1.10159 3.02657 3.12733 -1.00339 0.92158 -1.20659 2.94504 1.02316 0.86272 -1.26883 3.09246 2.98313 0.85158 -1.07031 3.03870 -0.08975 1.30134 -1.82711 -0.11284 3.04189 0.01841 -3.13472 1.79476 -1.35837 -3.11346 0.01660 3.11219 -0.01700 3.07481 -0.07859 3.08077 -1.11642 0.98963 3.05057 -1.15317 0.95489 0.00000 0.00002 -0.00005 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00003 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 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 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 0.00005 -0.00011 0.00020 0.00000 0.00000 -0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00004 -0.00001 -0.00000 0.00002 0.00002 0.00003 0.00126 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00007 0.00017 -0.00013 0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00006 0.00002 -0.00002 0.00007 0.00004 -0.00006 -0.00000 -0.00002 0.00008 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00012 0.00006 -0.00001 0.00005 -0.00005 -0.00005 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00010 -0.00001 0.00002 0.00003 -0.00011 0.00014 0.00041 -0.00014 -0.00009 -0.00016 -0.00049 -0.00044 -0.00051 -0.00017 -0.00011 -0.00018 0.00040 0.00046 0.00039 0.00024 0.00031 0.00023 0.00026 0.00032 0.00025 -0.00032 -0.00043 -0.00033 -0.00040 -0.00052 -0.00041 -0.00034 -0.00046 -0.00035 -0.00036 -0.00033 -0.00034 -0.00045 -0.00042 -0.00042 -0.00046 -0.00043 -0.00043 0.00003 0.00006 0.00008 0.00007 0.00009 0.00011 0.00005 0.00008 0.00010 -0.00059 -0.00069 -0.00075 -0.00085 -0.00074 -0.00084 0.00035 0.00029 0.00045 0.00039 0.00049 0.00043 0.00021 0.00011 0.00024 0.00017 0.00014 0.00015 0.00016 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00013 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00094 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00015 -0.00010 -0.00002 -0.00003 -0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00008 -0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00018 0.00007 0.00002 -0.00002 -0.00033 -0.00008 -0.00008 0.00004 0.00004 -0.00000 -0.00009 0.00009 0.00007 -0.00003 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00008 0.00013 0.00002 0.00000 -0.00001 -0.00007 -0.00009 0.00015 0.00011 0.00012 0.00014 -0.00000 -0.00000 0.00003 0.00028 0.00028 0.00031 -0.00012 -0.00008 -0.00006 -0.00004 0.00000 0.00002 -0.00018 -0.00014 -0.00012 -0.00014 -0.00025 -0.00017 -0.00019 -0.00031 -0.00022 -0.00015 -0.00027 -0.00019 0.00008 0.00007 0.00003 0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00009 0.00019 0.00022 0.00014 0.00024 0.00026 0.00014 0.00024 0.00027 -0.00019 -0.00005 0.00002 0.00016 0.00044 0.00058 0.00007 0.00037 -0.00027 0.00003 -0.00054 -0.00024 -0.00028 -0.00014 -0.00031 -0.00000 0.00027 0.00024 0.00026 0.00020 0.00022 0.00019 0.00005 0.00008 -0.00023 0.00020 0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00006 0.00000 -0.00000 0.00003 0.00003 0.00004 0.00219 0.00001 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-0.00074 -0.00073 -0.00069 -0.00030 -0.00026 0.00042 0.00066 0.00018 0.00042 -0.00005 0.00019 -0.00007 -0.00003 -0.00007 0.00017 0.00040 0.00039 0.00042 0.00018 0.00022 0.00018 2.31551 2.31534 2.31744 3.63541 2.07696 2.07770 2.07822 3.44637 2.07771 2.07727 2.07829 3.43514 2.07720 2.07716 2.07807 3.44127 2.05991 4.69213 2.76855 2.77076 2.28758 2.53292 2.28390 2.52042 2.67657 2.67505 2.07006 2.07964 2.07769 2.07107 2.07920 2.07749 1.97908 1.97659 1.85151 1.95280 1.82121 1.86890 1.88603 1.91384 1.90252 1.91056 1.89942 1.95030 1.90431 1.92785 1.88195 1.91107 1.89652 1.94140 1.90803 1.90899 1.87696 1.91470 1.90726 1.94726 1.77601 2.04748 2.00115 1.44474 1.52602 2.23453 2.22551 1.91491 2.14269 2.12160 2.00406 2.15746 2.01955 2.03405 1.85473 1.93237 1.93853 1.91581 1.92642 1.89598 1.85264 1.92493 1.93847 1.92564 1.92373 1.89843 1.94402 2.02615 1.98699 1.82931 1.83357 1.82630 2.75788 2.61858 1.76679 -2.45483 -0.18233 -0.42140 1.64016 -2.37053 -2.64716 -0.58560 1.68690 -1.29986 0.79158 2.91405 0.79484 2.88628 -1.27443 2.86757 -1.32417 0.79830 -1.04097 3.03779 1.11811 1.01223 -1.19220 -3.11188 3.12413 0.91970 -0.99998 1.01060 -3.12011 -1.19518 -1.05128 1.10119 3.02613 3.12689 -1.00381 0.92112 -1.20646 2.94529 1.02345 0.86292 -1.26851 3.09284 2.98333 0.85190 -1.06994 3.03791 -0.09050 1.30061 -1.82780 -0.11315 3.04163 0.01883 -3.13407 1.79495 -1.35795 -3.11351 0.01678 3.11213 -0.01704 3.07474 -0.07842 3.08117 -1.11602 0.99006 3.05075 -1.15295 0.95507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.001707 0.000576 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.628175e-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 R31 R32 1 1 1 1 4 4 4 4 7 7 7 7 10 10 10 10 13 13 13 13 16 16 17 17 20 21 22 22 22 26 26 26 2 3 15 33 5 6 31 33 8 9 32 33 11 12 30 33 14 15 16 17 18 21 19 20 26 22 23 24 25 27 28 29 1.2253 1.2252 1.2265 1.9237 1.0991 1.0995 1.0998 1.8238 1.0995 1.0992 1.0998 1.8178 1.0992 1.0992 1.0997 1.821 1.09 2.4818 1.465 1.4662 1.2105 1.3404 1.2086 1.3337 1.4164 1.4156 1.0954 1.1005 1.0995 1.096 1.1003 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 3 3 15 5 5 5 6 6 31 8 8 8 9 9 32 11 11 11 12 12 30 14 14 14 15 15 16 13 13 18 13 13 19 17 16 21 21 21 23 23 24 20 20 20 27 27 28 1 1 1 4 4 7 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 20 21 22 22 22 22 22 22 26 26 26 26 26 26 33 33 33 33 33 33 3 15 33 15 33 33 6 31 33 31 33 33 9 32 33 32 33 33 12 30 33 30 33 33 15 16 17 16 17 17 18 21 21 19 20 20 26 22 23 24 25 24 25 25 27 28 29 28 29 29 4 7 10 7 10 10 113.3958 113.2409 106.0826 111.8918 104.3507 107.0811 108.0651 109.6531 109.0108 109.4645 108.8309 111.7386 109.106 110.4623 107.8292 109.498 108.6535 111.2379 109.3206 109.3785 107.5423 109.7056 109.2722 111.5734 101.7615 117.3043 114.6566 82.7754 87.4563 128.0369 127.5167 109.7141 122.7648 121.5587 114.828 123.6097 115.7077 116.5446 106.2678 110.7175 111.0699 109.7655 110.376 108.6333 106.1498 110.2872 111.0665 110.3324 110.222 108.7724 111.3909 116.0764 113.8452 104.8107 105.055 104.6501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 1 15 13 7 -1 158.0125 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 2 3 3 3 33 33 33 2 2 2 3 3 3 15 15 15 5 5 5 6 6 6 31 31 31 8 8 8 9 9 9 32 32 32 11 11 11 12 12 12 30 30 30 14 14 15 15 17 17 14 14 15 15 16 16 13 18 13 19 17 17 17 16 16 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 16 16 17 17 20 20 20 21 21 13 13 13 13 13 13 13 13 13 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 16 16 16 16 16 16 17 17 17 17 17 17 21 21 20 20 26 26 26 22 22 14 16 17 14 16 17 14 16 17 4 7 10 4 7 10 4 7 10 1 7 10 1 7 10 1 7 10 1 4 10 1 4 10 1 4 10 1 4 7 1 4 7 1 4 7 18 21 18 21 18 21 19 20 19 20 19 20 22 22 26 26 27 28 29 23 24 101.2313 -140.6533 -10.4461 -24.1162 93.9992 -135.7936 -151.6774 -33.5619 96.6452 -74.4923 45.3323 166.9441 45.5291 165.3537 -73.0344 164.2953 -75.8801 45.7318 -59.6173 174.0918 64.0914 58.0304 -68.2606 -178.261 179.0277 52.7368 -57.2636 57.919 -178.7542 -68.4611 -60.2105 63.1164 173.4095 179.1829 -57.4902 52.8028 -69.1324 168.7386 58.6226 49.4301 -72.6989 177.1851 170.921 48.792 -61.324 174.1045 -5.1426 74.5612 -104.6858 -6.4655 174.2874 1.0546 -179.6065 102.8324 -77.8287 -178.3881 0.9508 178.3155 -0.9743 176.1735 -4.5028 176.5152 -63.966 56.7017 174.7846 -66.0719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0240776385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.86796099999995 AuxInfo=1/0/N:22,26,13,16,17,18,19,21,20;4,7,10,1,33/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,5.4/rA:33nB4HHCHHCHHCHHC3HHC3C3O1O1OOCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s1;s13;s13;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s10;s4;s7;s1s4s7s10;/rC:-1.0936,.3934,1.7174;-1.2025,1.5966,1.9779;-1.5547,-.3212,2.6151;-3.9374,.6237,.49;-4.347,.0494,1.3296;-3.9541,1.6891,.7531;-1.6966,1.0168,-1.3063;-.6817,.677,-1.554;-1.6665,2.0906,-1.0739;-2.3412,-1.6348,-.3421;-1.3613,-1.942,-.7334;-2.6037,-2.2543,.5269;1.6151,-.122,.8795;1.9677,-.4014,1.8911;-.4064,.1338,1.464;1.3702,-1.2069,-.0509;1.8948,1.2563,.5111;.8021,-1.1514,-1.1257;2.5801,2.0009,1.1746;1.3629,1.6298,-.6655;1.8685,-2.3601,.4256;1.6843,-3.5096,-.3773;2.2023,-4.3282,.1352;.6157,-3.7537,-.4804;2.1054,-3.3642,-1.3825;1.6371,2.9527,-1.0833;1.1197,3.0848,-2.041;1.2687,3.6826,-.3473;2.7174,3.1107,-1.2148;-3.102,-1.7641,-1.1328;-4.5684,.4635,-.4033;-2.3817,.8355,-2.1481;-2.2211,.1056,.1716; 0.000000 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1.797941 5.784149 6.540897 4.304041 4.841892 6.199034 4.041601 7.242937 5.644111 5.363949 5.047849 5.931787 4.137576 5.196499 6.447995 6.231037 6.490173 7.488956 0.000000 4.063429 4.405008 4.176934 1.099750 1.797347 1.795580 3.037277 4.055525 3.319949 3.083043 4.040182 3.514598 6.876375 7.668843 4.953014 6.441955 6.733598 5.712524 7.516944 6.002995 7.293264 7.384633 8.327212 6.589309 7.575665 6.231607 5.903216 5.913452 7.326992 2.793882 0.000000 4.117346 4.303644 4.931383 3.067873 4.060201 3.442412 1.099776 1.806602 1.795783 3.022571 3.236520 4.060693 5.447282 6.458454 4.504859 4.865635 5.222309 3.849760 6.206217 4.169718 5.936183 6.047819 7.122933 5.549358 5.898151 4.495815 3.918832 4.666203 5.526936 2.839526 2.811477 0.000000 1.923668 2.551026 2.523863 1.823768 2.416608 2.414417 1.817767 2.395205 2.406407 1.821026 2.393959 2.417782 4.445685 5.215700 2.567232 4.107894 4.437664 3.582295 5.287636 3.925976 5.008447 5.359565 6.314832 4.732325 5.666869 4.512536 4.501767 4.292913 5.583759 2.449079 2.453831 2.441745 0.000000 C8H19BO4P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.86796099999995 AuxInfo=1/0/N:22,26,13,16,17,18,19,21,20;4,7,10,1,33/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,5.4/rA:33nB4HHCHHCHHCHHC3HHC3C3O1O1OOCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s1;s13;s13;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s10;s4;s7;s1s4s7s10;/rC:1.1934,-.4434,1.6986;1.169,-1.6641,1.5948;1.8024,-.0512,2.6867;4.0129,-.1128,.463;4.3404,.4009,1.3779;4.1689,-1.192,.6036;1.856,-.5428,-1.4046;.7922,-.3636,-1.6169;2.0336,-1.626,-1.3456;2.0995,1.9926,-.0603;1.0801,2.1987,-.4161;2.2656,2.5174,.8911;-2.1772,-.1853,.6205;-2.8185,-.035,1.489;.0839,.072,1.6108;-1.7794,1.0051,-.1352;-1.8289,-1.584,.3519;-1.0009,1.065,-1.0603;-2.2484,-2.4838,1.0412;-1.0375,-1.7711,-.7052;-2.4041,2.0835,.3581;-2.0942,3.3257,-.246;-2.7583,4.0651,.2147;-1.0451,3.5993,-.0575;-2.2579,3.2885,-1.3326;-.6208,-3.1056,-.9322;-.0394,-3.0896,-1.8611;.0028,-3.4579,-.0969;-1.485,-3.7771,-1.0363;2.825,2.3431,-.8087;4.6113,.2358,-.3912;2.4843,-.1104,-2.1969;2.2332,.1971,.2123; 0.6021465 0.4493433 0.3061623 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= 309 309 309 309 309 MxSgAt= 33 MxSgA2= 33. 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= 309 309 309 309 309 MxSgAt= 33 MxSgA2= 33. 1 0.7592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 B H H C H H C H H C H H C H H C C O O O O C H H H C H H H H H H P 11 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 1 31 0.05333 -0.00060 -0.00009 0.00166 0.00000 -0.00000 -0.00014 0.00001 0.00000 -0.00008 -0.00002 0.00005 0.19839 -0.01126 0.02073 -0.04963 -0.05394 0.03869 0.04849 -0.00353 0.01642 -0.00045 0.00001 0.00122 0.00098 -0.00074 0.00003 0.00073 0.00067 -0.00003 0.00025 -0.00003 0.00165 76.49976 -2.69860 -0.39941 1.86094 0.00924 -0.01452 -0.15349 0.02505 0.01766 -0.09448 -0.09264 0.23708 223.02515 -50.31656 92.65181 -55.79411 -60.63338 -23.45070 -29.39693 2.13885 -9.95189 -0.51027 0.03143 5.44190 4.36925 -0.82702 0.12263 3.27714 2.98747 -0.15341 1.11342 -0.11971 2.99112 27.29702 -0.96293 -0.14252 0.66403 0.00330 -0.00518 -0.05477 0.00894 0.00630 -0.03371 -0.03306 0.08459 79.58092 -17.95420 33.06047 -19.90873 -21.63550 -8.36779 -10.48955 0.76320 -3.55108 -0.18208 0.01122 1.94181 1.55906 -0.29510 0.04376 1.16937 1.06600 -0.05474 0.39729 -0.04272 1.06731 25.51757 -0.90015 -0.13323 0.62074 0.00308 -0.00484 -0.05120 0.00836 0.00589 -0.03151 -0.03090 0.07908 74.39318 -16.78380 30.90532 -18.61091 -20.22512 -7.82231 -9.80576 0.71344 -3.31959 -0.17021 0.01048 1.81522 1.45743 -0.27586 0.04090 1.09314 0.99651 -0.05117 0.37140 -0.03993 0.99773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.043393 0.001819 0.003092 0.003449 0.001683 0.001330 0.001612 0.000444 0.000815 0.002929 0.003319 0.001654 0.829034 -0.003283 0.030755 -0.022791 -0.034764 0.242765 0.221675 0.036797 0.082688 -0.002040 -0.001627 -0.001454 -0.002288 -0.001321 -0.001505 -0.002059 -0.001713 0.001409 0.001139 0.000870 -0.000006 -0.022411 0.002557 -0.003500 -0.001683 -0.000928 -0.000411 -0.001378 -0.001697 -0.000285 -0.001673 -0.001255 -0.000297 -0.444760 -0.047757 -0.016747 0.012091 0.035995 -0.226448 -0.059288 -0.023300 -0.027682 0.005456 0.003484 0.003399 0.002201 0.000104 0.000767 0.003054 0.001077 -0.000787 -0.000739 -0.000969 -0.004382 -0.020981 -0.004375 0.000408 -0.001766 -0.000755 -0.000919 -0.000234 0.001253 -0.000529 -0.001256 -0.002064 -0.001357 -0.384274 0.051040 -0.014008 0.010700 -0.001231 -0.016317 -0.162387 -0.013497 -0.055006 -0.003416 -0.001857 -0.001945 0.000087 0.001217 0.000738 -0.000995 0.000636 -0.000622 -0.000400 0.000100 0.004388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.019177 -0.005010 0.001370 -0.000979 0.000054 -0.000911 -0.001659 -0.002367 -0.001784 0.001540 0.003517 0.001764 -0.173162 -0.013169 -0.010685 0.000123 0.023995 -0.003021 -0.323727 -0.005026 0.064321 0.001933 -0.000890 0.001218 -0.001447 -0.000265 -0.000283 -0.000999 0.001206 0.000808 -0.000186 -0.000660 0.000539 0.022626 0.002994 0.005652 -0.000595 0.000267 -0.000131 -0.002459 -0.004173 -0.001546 -0.000360 -0.001327 -0.000118 0.315058 -0.019305 0.016844 -0.021629 -0.028696 0.300552 0.233287 0.029673 0.055007 0.000122 -0.000049 -0.000580 0.000553 0.000992 -0.000496 -0.000819 0.000623 -0.000900 -0.000496 -0.001495 -0.003998 -0.006364 -0.003203 0.002782 0.000098 0.000049 -0.000020 0.000811 0.001818 0.001216 -0.000770 -0.001414 -0.000191 -0.040873 0.025415 -0.004346 -0.017278 0.008292 -0.002170 -0.164193 0.008460 0.020642 -0.001386 -0.000502 -0.001275 -0.002809 0.003017 0.002248 0.001916 0.002820 -0.000445 -0.000050 0.000427 -0.001560 -0.1808 0.3899 0.9029 0.3401 0.8862 -0.3146 0.9229 -0.2502 0.2928 -0.0283 -0.0275 0.0558 -4.838 -4.71 9.549 -1.726 -1.681 3.407 -1.614 -1.571 3.185 1 B 11 -0.2197 0.2304 0.948 0.7315 0.6818 0.0038 -0.6455 0.6943 -0.3183 -0.0058 -0.0028 0.0087 -3.12 -1.513 4.633 -1.113 -0.54 1.653 -1.041 -0.505 1.545 2 H 1 0.3103 0.7048 -0.6379 -0.5885 0.6694 0.4534 0.7466 0.2347 0.6225 -0.0054 -0.0028 0.0082 -2.889 -1.505 4.394 -1.031 -0.537 1.568 -0.964 -0.502 1.466 3 H 1 0.2057 0.9274 0.3124 0.0456 -0.328 0.9436 0.9776 -0.1798 -0.1098 -0.0019 -0.0018 0.0037 -0.251 -0.245 0.496 -0.089 -0.088 0.177 -0.084 -0.082 0.165 4 C 13 0.007 0.9646 -0.2637 -0.11 0.2629 0.9585 0.9939 0.0223 0.1079 -9.0E-4 -8.0E-4 0.0017 -0.502 -0.412 0.914 -0.179 -0.147 0.326 -0.167 -0.138 0.305 5 H 1 0.1972 0.3636 0.9105 0.3413 0.8451 -0.4114 0.9191 -0.3918 -0.0426 -0.001 -8.0E-4 0.0017 -0.51 -0.41 0.92 -0.182 -0.146 0.328 -0.17 -0.137 0.307 6 H 1 0.5694 0.712 0.4108 0.2408 -0.6223 0.7448 0.786 -0.3252 -0.5258 -0.0022 -0.0017 0.0039 -0.3 -0.229 0.529 -0.107 -0.082 0.189 -0.1 -0.076 0.177 7 C 13 0.7473 0.4807 0.4587 -0.1654 0.8032 -0.5723 -0.6436 0.3518 0.6797 -0.0036 -0.0025 0.0061 -1.942 -1.336 3.279 -0.693 -0.477 1.17 -0.648 -0.446 1.094 8 H 1 0.2475 0.8065 -0.537 0.6623 0.2637 0.7013 0.7071 -0.5292 -0.4689 -0.0016 -0.0015 0.0032 -0.876 -0.818 1.694 -0.313 -0.292 0.604 -0.292 -0.273 0.565 9 H 1 -0.2116 0.8544 0.4746 0.2467 -0.4231 0.8718 0.9457 0.3016 -0.1212 -0.0025 -0.001 0.0035 -0.333 -0.132 0.465 -0.119 -0.047 0.166 -0.111 -0.044 0.155 10 C 13 -0.3198 0.8079 0.495 0.4246 -0.3449 0.8371 0.847 0.4779 -0.2328 -0.0035 -0.0022 0.0057 -1.875 -1.15 3.024 -0.669 -0.41 1.079 -0.625 -0.383 1.009 11 H 1 -0.3023 0.5834 0.7538 0.4117 -0.6333 0.6553 0.8597 0.5084 -0.0488 -0.0015 -0.0012 0.0027 -0.777 -0.665 1.442 -0.277 -0.237 0.515 -0.259 -0.222 0.481 12 H 1 0.1684 0.9728 -0.1587 -0.2084 0.1925 0.9589 0.9634 -0.1284 0.2351 -0.4681 -0.4609 0.929 -62.811 -61.853 124.664 -22.412 -22.071 44.483 -20.951 -20.632 41.583 13 C 13 0.1701 0.965 -0.1997 0.9354 -0.0944 0.3408 -0.31 0.2447 0.9187 -0.0553 -0.009 0.0643 -29.525 -4.795 34.321 -10.535 -1.711 12.246 -9.849 -1.6 11.448 14 H 1 -0.1492 0.5666 0.8104 0.3418 0.7986 -0.4954 0.9278 -0.2031 0.3128 -0.0201 -0.0186 0.0388 -10.75 -9.937 20.687 -3.836 -3.546 7.382 -3.586 -3.315 6.901 15 H 1 0.8619 0.1736 0.4764 -0.4178 0.7755 0.4733 -0.2873 -0.607 0.741 -0.0347 0.0015 0.0332 -4.659 0.199 4.461 -1.663 0.071 1.592 -1.554 0.066 1.488 16 C 13 0.8463 -0.2575 0.4664 -0.4413 0.1515 0.8845 0.2984 0.9543 -0.0146 -0.0579 0.0145 0.0434 -7.767 1.947 5.82 -2.771 0.695 2.077 -2.591 0.649 1.941 17 C 13 -0.0021 0.9999 0.0133 -0.5496 -0.0123 0.8353 0.8354 -0.0056 0.5496 -0.2265 -0.2141 0.4405 16.387 15.489 -31.876 5.847 5.527 -11.374 5.466 5.167 -10.633 18 O 17 0.082 0.6637 0.7435 0.6283 0.5446 -0.5555 0.7737 -0.5127 0.3723 -0.2832 -0.2652 0.5485 20.494 19.193 -39.687 7.313 6.848 -14.161 6.836 6.402 -13.238 19 O 17 -0.332 -0.6336 0.6988 -0.2557 0.7735 0.5799 0.908 -0.0138 0.4188 -0.0353 -0.0153 0.0506 2.552 1.107 -3.658 0.91 0.395 -1.305 0.851 0.369 -1.22 20 O 17 -0.3602 0.0853 0.929 -0.3386 0.9159 -0.2154 0.8693 0.3921 0.301 -0.0744 -0.0563 0.1307 5.386 4.075 -9.461 1.922 1.454 -3.376 1.797 1.359 -3.156 21 O 17 -0.2945 0.2024 0.934 0.9284 -0.1713 0.3298 0.2267 0.9642 -0.1374 -0.0038 -0.0024 0.0061 -0.504 -0.316 0.82 -0.18 -0.113 0.292 -0.168 -0.105 0.273 22 C 13 0.5183 0.1614 0.8399 0.8394 0.0923 -0.5357 -0.164 0.9826 -0.0877 -0.002 -0.0017 0.0037 -1.059 -0.903 1.962 -0.378 -0.322 0.7 -0.353 -0.301 0.654 23 H 1 0.4229 0.1095 0.8995 0.8752 -0.3067 -0.3741 0.2349 0.9455 -0.2255 -0.0024 -0.0016 0.004 -1.266 -0.871 2.137 -0.452 -0.311 0.763 -0.422 -0.291 0.713 24 H 1 0.9082 0.3725 0.1907 -0.3574 0.4534 0.8165 -0.2176 0.8097 -0.545 -0.0028 -0.0017 0.0045 -1.475 -0.915 2.391 -0.526 -0.327 0.853 -0.492 -0.305 0.797 25 H 1 0.4871 0.6423 -0.5917 0.8654 -0.4463 0.2279 0.1177 0.6231 0.7733 -0.0029 -9.0E-4 0.0038 -0.386 -0.124 0.51 -0.138 -0.044 0.182 -0.129 -0.041 0.17 26 C 13 0.7831 -0.3684 0.501 0.6103 0.6101 -0.5053 -0.1195 0.7014 0.7026 -0.0017 -0.0014 0.0031 -0.901 -0.735 1.636 -0.322 -0.262 0.584 -0.301 -0.245 0.546 27 H 1 0.8726 -0.0115 0.4882 -0.4465 -0.4239 0.788 -0.1979 0.9056 0.375 -0.0025 -0.0016 0.0041 -1.336 -0.833 2.169 -0.477 -0.297 0.774 -0.446 -0.278 0.724 28 H 1 0.7104 -0.5794 0.3995 0.667 0.3732 -0.6449 0.2245 0.7246 0.6515 -0.0023 -0.0016 0.004 -1.252 -0.875 2.127 -0.447 -0.312 0.759 -0.418 -0.292 0.71 29 H 1 -0.0472 0.8068 0.589 0.4633 -0.5047 0.7284 0.8849 0.3073 -0.35 -0.0012 -9.0E-4 0.002 -0.619 -0.473 1.092 -0.221 -0.169 0.39 -0.206 -0.158 0.364 30 H 1 0.1766 0.9233 0.341 0.2285 -0.3754 0.8983 0.9574 -0.0808 -0.2773 -8.0E-4 -5.0E-4 0.0013 -0.423 -0.269 0.693 -0.151 -0.096 0.247 -0.141 -0.09 0.231 31 H 1 0.4341 0.8754 0.2126 0.4668 -0.4204 0.7781 0.7705 -0.2385 -0.5911 -0.0012 -0.001 0.0022 -0.636 -0.548 1.185 -0.227 -0.196 0.423 -0.212 -0.183 0.395 32 H 1 9.80021722e-01 8.46894682e-01 -1.64761323e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 5 1 1 6 1 1 6 1 1 6 1 1 6 1 1 6 6 8 8 8 8 6 1 1 1 6 1 1 1 1 1 1 15 -0.590648450 0.212783383 0.208046183 0.003064529 -0.006719687 -0.002905581 -0.000293668 0.004077249 -0.005364291 -0.003667989 -0.001140240 -0.008452212 0.000317235 -0.000736370 0.001639082 0.000826485 0.000703011 0.000904426 -0.001612490 -0.001089135 -0.001709007 0.000280239 0.000361966 -0.000814004 -0.000144349 -0.000135914 0.000266939 -0.002819872 -0.000527795 -0.004755399 -0.000459678 -0.000507533 0.000173374 0.000126661 0.000362737 0.000139349 0.019891799 -0.004333776 0.016581874 -0.005964643 0.003014150 -0.010046865 0.585932447 -0.212332558 -0.205386075 -0.003682117 -0.012108640 -0.013049294 0.001002980 0.015194749 -0.008771589 0.002366867 0.002954172 0.007133826 -0.003024209 -0.004890871 0.001891208 0.000162468 -0.003475858 0.003670924 -0.002041464 0.003296321 0.002331322 -0.000344001 -0.001501749 -0.000666624 -0.000010425 0.000351244 0.000046021 0.000185233 0.000460846 0.000251118 0.000091052 0.000324201 0.000043638 -0.000233196 0.001084557 -0.000004186 -0.000019184 -0.000252113 0.000343297 -0.000173204 -0.000264534 0.000010259 0.000146924 -0.000314371 0.000075762 0.002236514 -0.000097176 0.002239933 0.000814470 0.000664260 0.002971103 0.000523156 0.000399424 -0.000115916 -0.002830118 0.004396047 0.013281405 0.590648450 0.093749156 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7591 0.7590 0.7586 0.7587 0.7587 0.7588 0.7589 0.7590 0.7590 0.7591 0.7592 0.7592 0.7592 0.7592 0.7593 0.7593 0.7593 0.7593 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 0.7594 open 1 1 1 -982.601088655154 -982.601100706475 -0.000012051321 -982.601101507795 -0.000000801320 -982.601101537756 -0.000000029961 -982.601101547527 -0.000000009771 -982.601101549223 -0.000000001696 -982.601101549780 -0.000000000558 -982.601101549876 -0.000000000096 -982.601101549899 -0.000000000023 -982.601101549895 0.000000000004 -982.601101550 10 0.7594 9.752894448837e+02 -4.487089244245e+03 1.438797437042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572665090 LenY= 1572569168 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. 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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)|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)|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) 0 2-A -982.6011015 0.759381 0. 0.75007 8.78E-9 1.316E-5 3.8355246,6.5064146,-10.3419392,-4.0335824,0.5133254,-5.403314 C01 [X(C8H19B1O4P1)] -1.0909199 -0.9707284 -1.6688619 0.000053845 0.000012482 -0.000036757 -0.000005623 0.000003247 0.000013054 0.000006930 -0.000018864 0.000019245 0.000009163 -0.000004524 -0.000015177 0.000000532 -0.000001590 0.000002546 -0.000000103 -0.000001819 0.000009437 -0.000008161 -0.000002688 -0.000004342 -0.000000201 -0.000003933 -0.000001601 0.000000806 0.000004005 -0.000009314 0.000007338 0.000001924 0.000012962 0.000004506 -0.000000410 0.000000784 -0.000006164 -0.000005095 -0.000004959 0.000026674 -0.000012949 -0.000023366 -0.000014517 0.000008553 0.000018818 -0.000068317 0.000014092 0.000035654 -0.000002026 0.000005115 -0.000016566 0.000017959 -0.000005176 -0.000011167 -0.000005492 0.000012538 0.000005505 -0.000000641 0.000001018 0.000015102 -0.000005622 0.000000130 -0.000005031 0.000013812 -0.000013646 0.000002530 -0.000000703 0.000003677 0.000009761 0.000000844 0.000000301 0.000000275 -0.000004112 0.000003554 -0.000004596 0.000000083 -0.000002131 -0.000001432 -0.000004943 -0.000009869 0.000002011 -0.000003054 -0.000000042 -0.000000465 0.000003321 0.000004655 -0.000002413 -0.000000007 0.000001148 -0.000001826 0.000000784 -0.000000403 -0.000008186 0.000003709 0.000002505 0.000000617 -0.000000588 -0.000003268 -0.000002752 -0.000020034 0.000007465 0.000001649 201.86796099999995 AuxInfo=1/0/N:22,26,13,16,17,18,19,21,20;4,7,10,1,33/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,5.4/rA:33nB4HHCHHCHHCHHC3HHC3C3O1O1OOCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s1;s13;s13;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s10;s4;s7;s1s4s7s10;/rC:-1.1358,.5468,1.6683;-.9071,1.75,1.632;-1.8436,.2144,2.6114;-3.9144,.748,.3174;-4.3614,.2527,1.1908;-3.8974,1.8302,.5108;-1.6362,.9029,-1.4465;-.6079,.56,-1.6304;-1.6363,1.9965,-1.335;-2.3508,-1.6182,-.2514;-1.3643,-1.9734,-.5816;-2.6423,-2.153,.6636;2.1909,-.2153,.6978;2.7602,-.5112,1.579;-.1231,-.1408,1.5919;1.637,-1.2857,-.1351;2.0888,1.2331,.4935;.9006,-1.1713,-1.0891;2.6194,2.0168,1.2451;1.3859,1.5992,-.5792;2.0542,-2.4751,.3207;1.5718,-3.6183,-.3606;2.0849,-4.4788,.0824;.4847,-3.7227,-.2246;1.7869,-3.5569,-1.4371;1.2039,2.9936,-.748;.6691,3.1187,-1.6964;.6105,3.4042,.0826;2.1702,3.5167,-.7848;-3.0903,-1.8073,-1.043;-4.5237,.5448,-.5752;-2.2915,.6191,-2.2829;-2.2003,.1595,.1135; Gaussian 16 GINC-NODO01 AIMARA coments ES64L-G16RevC.02 93 C1[X(C8H19BO4P)] 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 0 0 201.86796099999995 AuxInfo=1/0/N:22,26,13,16,17,18,19,21,20;4,7,10,1,33/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,5.4/rA:33nB4HHCHHCHHCHHC3HHC3C3O1O1OOCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s1;s13;s13;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s10;s4;s7;s1s4s7s10;/rC:-1.1358,.5468,1.6683;-.9071,1.75,1.632;-1.8436,.2144,2.6114;-3.9144,.748,.3174;-4.3614,.2527,1.1908;-3.8974,1.8302,.5108;-1.6362,.9029,-1.4465;-.6079,.56,-1.6304;-1.6363,1.9965,-1.335;-2.3508,-1.6182,-.2515;-1.3643,-1.9734,-.5816;-2.6423,-2.153,.6636;2.1909,-.2153,.6978;2.7602,-.5112,1.579;-.1231,-.1408,1.5919;1.637,-1.2857,-.1351;2.0888,1.2331,.4935;.9006,-1.1713,-1.0891;2.6194,2.0168,1.2451;1.3859,1.5992,-.5792;2.0542,-2.4751,.3207;1.5718,-3.6183,-.3606;2.0849,-4.4788,.0824;.4847,-3.7227,-.2246;1.7869,-3.5569,-1.4371;1.2039,2.9936,-.748;.6691,3.1187,-1.6964;.6105,3.4042,.0826;2.1702,3.5167,-.7848;-3.0903,-1.8073,-1.043;-4.5237,.5448,-.5752;-2.2915,.6191,-2.2829;-2.2003,.1595,.1135; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 11 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 1 31 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 3 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "PMe3_2COOMe_add2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 4 4 7 7 7 7 10 10 10 10 13 13 13 13 16 16 17 17 20 21 22 22 22 26 26 26 2 3 15 33 5 6 31 33 8 9 32 33 11 12 30 33 14 15 16 17 18 21 19 20 26 22 23 24 25 27 28 29 1.2253 1.2252 1.2265 1.9237 1.0991 1.0995 1.0998 1.8238 1.0995 1.0992 1.0998 1.8178 1.0992 1.0992 1.0997 1.821 1.09 2.4818 1.465 1.4662 1.2105 1.3404 1.2086 1.3337 1.4164 1.4156 1.0954 1.1005 1.0995 1.096 1.1003 1.0994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 2 2 2 3 3 15 5 5 5 6 6 31 8 8 8 9 9 32 11 11 11 12 12 30 14 14 14 15 15 16 13 13 18 13 13 19 17 16 21 21 21 23 23 24 20 20 20 27 27 28 1 1 1 4 4 7 1 1 1 1 1 1 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 17 17 17 20 21 22 22 22 22 22 22 26 26 26 26 26 26 33 33 33 33 33 33 3 15 33 15 33 33 6 31 33 31 33 33 9 32 33 32 33 33 12 30 33 30 33 33 15 16 17 16 17 17 18 21 21 19 20 20 26 22 23 24 25 24 25 25 27 28 29 28 29 29 4 7 10 7 10 10 113.3958 113.2409 106.0826 111.8918 104.3507 107.0811 108.0651 109.6531 109.0108 109.4645 108.8309 111.7386 109.106 110.4623 107.8292 109.498 108.6535 111.2379 109.3206 109.3785 107.5423 109.7056 109.2722 111.5734 101.7615 117.3043 114.6566 82.7754 87.4563 128.0369 127.5167 109.7141 122.7648 121.5587 114.828 123.6097 115.7077 116.5446 106.2678 110.7175 111.0699 109.7655 110.376 108.6333 106.1498 110.2872 111.0665 110.3324 110.222 108.7724 111.3909 116.0764 113.8452 104.8107 105.055 104.6501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A57 A58 1 1 15 15 13 13 7 7 -1 -2 158.0125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 150.0017 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 2 3 3 3 33 33 33 2 2 2 3 3 3 15 15 15 5 5 5 6 6 6 31 31 31 8 8 8 9 9 9 32 32 32 11 11 11 12 12 12 30 30 30 14 14 15 15 17 17 14 14 15 15 16 16 13 18 13 19 17 17 17 16 16 16 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 16 16 17 17 20 20 20 21 21 21 13 13 13 13 13 13 13 13 13 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 33 16 16 16 16 16 16 17 17 17 17 17 17 21 21 20 20 26 26 26 22 22 22 14 16 17 14 16 17 14 16 17 4 7 10 4 7 10 4 7 10 1 7 10 1 7 10 1 7 10 1 4 10 1 4 10 1 4 10 1 4 7 1 4 7 1 4 7 18 21 18 21 18 21 19 20 19 20 19 20 22 22 26 26 27 28 29 23 24 25 101.2313 -140.6533 -10.4461 -24.1162 93.9992 -135.7936 -151.6774 -33.5619 96.6452 -74.4923 45.3323 166.9441 45.5291 165.3537 -73.0344 164.2953 -75.8801 45.7318 -59.6173 174.0918 64.0914 58.0304 -68.2606 -178.261 179.0277 52.7368 -57.2636 57.919 -178.7542 -68.4611 -60.2105 63.1164 173.4095 179.1829 -57.4902 52.8028 -69.1324 168.7386 58.6226 49.4301 -72.6989 177.1851 170.921 48.792 -61.324 174.1045 -5.1426 74.5612 -104.6858 -6.4655 174.2874 1.0546 -179.6065 102.8324 -77.8287 -178.3881 0.9508 178.3155 -0.9743 176.1735 -4.5028 176.5152 -63.966 56.7017 174.7846 -66.0719 54.711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00129 0.00152 0.00180 0.00205 0.00228 0.00291 0.00327 0.00359 0.00528 0.00545 0.00924 0.01101 0.01535 0.02092 0.02170 0.02269 0.02449 0.02645 0.03129 0.03564 0.03717 0.03791 0.03969 0.04112 0.04156 0.04350 0.04606 0.04851 0.05033 0.05190 0.06176 0.06886 0.07877 0.08238 0.08252 0.08442 0.08477 0.09863 0.10999 0.11097 0.11188 0.11398 0.11755 0.12341 0.12530 0.13254 0.13397 0.13564 0.14168 0.14566 0.15230 0.17167 0.18867 0.18915 0.19089 0.19133 0.20531 0.21764 0.21944 0.22207 0.22622 0.23290 0.23958 0.24579 0.25344 0.26387 0.28179 0.29670 0.34365 0.34469 0.34633 0.34680 0.34725 0.34727 0.34751 0.34880 0.34977 0.35011 0.35069 0.35171 0.35257 0.35537 0.35657 0.37330 0.38242 0.39861 0.40457 0.43312 0.50131 0.51017 0.74487 0.89447 0.91037 Angle between quadratic step and forces= 68.29 degrees. 1 2 0.00131563 0.00000097 0.00000050 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.31546 2.31526 2.31768 3.63521 2.07695 2.07770 2.07823 3.44642 2.07772 2.07726 2.07828 3.43508 2.07719 2.07717 2.07805 3.44124 2.05987 4.68994 2.76854 2.77078 2.28758 2.53291 2.28388 2.52042 2.67657 2.67505 2.07006 2.07964 2.07769 2.07106 2.07922 2.07749 1.97913 1.97643 1.85149 1.95288 1.82126 1.86892 1.88609 1.91381 1.90260 1.91052 1.89946 1.95021 1.90426 1.92793 1.88198 1.91110 1.89636 1.94147 1.90800 1.90902 1.87697 1.91472 1.90716 1.94732 1.77607 2.04735 2.00113 1.44470 1.52640 2.23467 2.22559 1.91487 2.14265 2.12160 2.00413 2.15740 2.01948 2.03409 1.85472 1.93238 1.93854 1.91577 1.92642 1.89601 1.85266 1.92488 1.93848 1.92566 1.92374 1.89844 1.94414 2.02591 1.98697 1.82929 1.83356 1.82649 2.75784 2.61802 1.76682 -2.45486 -0.18232 -0.42091 1.64060 -2.37005 -2.64727 -0.58577 1.68678 -1.30014 0.79120 2.91372 0.79463 2.88597 -1.27469 2.86749 -1.32436 0.79817 -1.04052 3.03848 1.11861 1.01282 -1.19137 -3.11124 3.12462 0.92043 -0.99944 1.01088 -3.11985 -1.19487 -1.05087 1.10159 3.02657 3.12733 -1.00339 0.92158 -1.20659 2.94504 1.02316 0.86272 -1.26883 3.09246 2.98313 0.85158 -1.07031 3.03870 -0.08975 1.30134 -1.82711 -0.11284 3.04189 0.01841 -3.13472 1.79476 -1.35837 -3.11346 0.01660 3.11219 -0.01700 3.07481 -0.07859 3.08077 -1.11642 0.98963 3.05057 -1.15317 0.95489 0.00000 0.00002 -0.00005 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00003 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 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 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00012 -0.00027 0.00007 0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00001 0.00001 0.00007 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00526 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00043 0.00035 -0.00053 -0.00017 -0.00001 -0.00008 0.00001 -0.00007 0.00006 0.00001 0.00005 0.00006 -0.00009 -0.00005 -0.00004 0.00023 -0.00010 0.00006 -0.00008 -0.00003 -0.00002 0.00016 -0.00009 -0.00011 0.00017 -0.00004 0.00045 -0.00121 -0.00012 -0.00009 0.00007 0.00002 -0.00004 -0.00002 0.00006 0.00002 -0.00007 -0.00001 0.00003 -0.00001 0.00008 -0.00004 -0.00006 -0.00001 0.00004 -0.00001 -0.00000 -0.00004 0.00002 0.00007 0.00026 -0.00013 0.00003 -0.00002 -0.00024 -0.00038 0.00050 -0.00008 0.00011 0.00021 -0.00070 -0.00051 -0.00041 0.00042 0.00061 0.00071 0.00021 0.00049 0.00027 0.00022 0.00050 0.00028 -0.00048 -0.00019 -0.00042 -0.00113 -0.00152 -0.00126 -0.00126 -0.00164 -0.00139 -0.00114 -0.00152 -0.00126 -0.00039 -0.00011 -0.00021 -0.00055 -0.00028 -0.00037 -0.00059 -0.00032 -0.00041 0.00106 0.00106 0.00112 0.00121 0.00121 0.00127 0.00124 0.00124 0.00130 -0.00153 -0.00142 -0.00162 -0.00151 -0.00045 -0.00034 0.00046 0.00056 -0.00023 -0.00013 -0.00060 -0.00050 -0.00024 -0.00014 -0.00007 0.00003 0.00072 0.00073 0.00077 0.00136 0.00146 0.00141 -0.00001 0.00012 -0.00027 0.00007 0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00001 0.00001 0.00007 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00526 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00043 0.00035 -0.00053 -0.00017 -0.00001 -0.00008 0.00001 -0.00007 0.00006 0.00001 0.00005 0.00006 -0.00009 -0.00005 -0.00004 0.00023 -0.00010 0.00006 -0.00008 -0.00003 -0.00002 0.00016 -0.00009 -0.00011 0.00017 -0.00004 0.00045 -0.00121 -0.00012 -0.00009 0.00007 0.00002 -0.00004 -0.00002 0.00006 0.00002 -0.00007 -0.00001 0.00003 -0.00001 0.00008 -0.00004 -0.00006 -0.00001 0.00004 -0.00001 -0.00000 -0.00004 0.00002 0.00007 0.00026 -0.00013 0.00003 -0.00002 -0.00024 -0.00038 0.00050 -0.00008 0.00011 0.00021 -0.00070 -0.00051 -0.00041 0.00042 0.00061 0.00071 0.00021 0.00049 0.00027 0.00022 0.00050 0.00028 -0.00048 -0.00019 -0.00042 -0.00113 -0.00152 -0.00126 -0.00126 -0.00164 -0.00139 -0.00114 -0.00152 -0.00126 -0.00039 -0.00011 -0.00021 -0.00055 -0.00028 -0.00037 -0.00059 -0.00032 -0.00041 0.00106 0.00106 0.00112 0.00120 0.00121 0.00127 0.00124 0.00124 0.00130 -0.00153 -0.00142 -0.00162 -0.00151 -0.00045 -0.00034 0.00046 0.00056 -0.00023 -0.00013 -0.00060 -0.00050 -0.00024 -0.00014 -0.00007 0.00003 0.00072 0.00073 0.00077 0.00136 0.00146 0.00141 2.31544 2.31538 2.31741 3.63528 2.07697 2.07770 2.07821 3.44636 2.07773 2.07727 2.07829 3.43515 2.07719 2.07716 2.07807 3.44125 2.05989 4.69520 2.76853 2.77080 2.28757 2.53293 2.28389 2.52041 2.67657 2.67505 2.07005 2.07963 2.07771 2.07106 2.07920 2.07750 1.97907 1.97686 1.85184 1.95235 1.82109 1.86891 1.88601 1.91382 1.90253 1.91058 1.89947 1.95026 1.90432 1.92784 1.88193 1.91106 1.89659 1.94137 1.90807 1.90893 1.87694 1.91471 1.90732 1.94724 1.77596 2.04751 2.00109 1.44515 1.52519 2.23455 2.22549 1.91494 2.14267 2.12156 2.00411 2.15746 2.01950 2.03401 1.85472 1.93242 1.93853 1.91585 1.92639 1.89595 1.85266 1.92492 1.93847 1.92566 1.92370 1.89845 1.94421 2.02617 1.98685 1.82932 1.83354 1.82625 2.75746 2.61853 1.76674 -2.45475 -0.18211 -0.42161 1.64009 -2.37046 -2.64685 -0.58515 1.68748 -1.29993 0.79169 2.91399 0.79485 2.88647 -1.27441 2.86702 -1.32455 0.79775 -1.04165 3.03696 1.11735 1.01156 -1.19301 -3.11263 3.12349 0.91891 -1.00070 1.01049 -3.11996 -1.19508 -1.05143 1.10131 3.02619 3.12674 -1.00371 0.92117 -1.20553 2.94611 1.02428 0.86392 -1.26763 3.09373 2.98437 0.85282 -1.06901 3.03717 -0.09118 1.29972 -1.82862 -0.11329 3.04155 0.01886 -3.13417 1.79454 -1.35849 -3.11406 0.01609 3.11195 -0.01714 3.07474 -0.07856 3.08149 -1.11569 0.99040 3.05193 -1.15171 0.95630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.005256 0.001316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.908219e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 309 A 295 A 295 495 309 60 59 1090.4255575427 33 33 33 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 -0.0242967727 0.000000 1.225286 0.000000 1.225183 2.048070 0.000000 3.096094 3.431549 3.136099 0.000000 3.274037 3.790628 2.891192 1.099077 0.000000 3.257804 3.194538 3.352818 1.099469 1.779395 0.000000 3.174732 3.275043 4.121117 2.885360 3.847696 3.131084 0.000000 3.340645 3.485470 4.431619 3.842134 4.705574 4.125387 1.099483 0.000000 3.372230 3.065200 4.335132 3.078787 4.104507 2.923575 1.099237 1.791192 0.000000 3.138308 4.120254 3.436819 2.892676 3.102140 3.855489 2.880072 3.111849 3.840676 0.000000 3.386065 4.355735 3.900175 3.836275 4.132750 4.698622 3.015777 2.844271 4.049857 1.099204 0.000000 3.250866 4.379767 3.168067 3.186523 3.003486 4.179074 3.847478 4.094043 4.714312 1.099189 1.793310 0.000000 3.548138 3.785845 4.485949 6.192483 6.587491 6.425425 4.527167 3.722211 4.865369 4.847290 4.167404 5.207284 0.000000 4.038042 4.308703 4.773592 6.908454 7.172973 7.137670 5.521031 4.774069 5.840315 5.540579 4.880325 5.720172 1.090037 0.000000 1.226462 2.047318 2.031210 4.097348 4.275451 4.393075 3.551178 3.333075 3.927459 3.247086 3.102129 3.355213 2.481810 2.906964 0.000000 3.781330 4.337102 4.680626 5.929443 6.332914 6.383986 4.150129 3.268310 4.788199 4.003303 3.111276 4.438747 1.465048 2.190810 2.718681 0.000000 3.499819 3.246323 4.581146 6.025288 6.561445 6.015899 4.212883 3.498033 4.219330 5.328660 4.833315 5.820447 1.466234 2.161373 2.825990 2.635033 0.000000 3.834327 4.382493 4.810926 5.370894 5.908918 5.881317 3.296329 2.359242 4.065884 3.387212 2.455788 4.072849 2.402466 3.318514 3.049241 1.210534 3.114063 0.000000 4.054774 3.557660 5.003392 6.720135 7.200466 6.560647 5.157089 4.561378 4.976775 6.336857 5.926903 6.738770 2.337817 2.553877 3.506651 3.711689 1.208577 4.308908 0.000000 3.538051 3.189078 4.746363 5.442582 6.162650 5.399543 3.220301 2.481976 3.140544 4.941868 4.508517 5.643583 2.360299 3.316670 3.165201 2.929599 1.333747 2.858470 2.241441 0.000000 4.596080 5.323580 5.260592 6.783248 7.025565 7.348017 5.305962 4.483893 6.029629 4.523885 3.571014 4.720014 2.295155 2.436943 3.435923 1.340359 3.712355 2.240129 4.620756 4.225643 0.000000 5.366153 6.239737 5.931917 7.044327 7.252237 7.769021 5.649063 4.880722 6.539667 4.404409 3.372737 4.577624 3.617217 3.850796 4.333374 2.344411 4.953050 2.639887 5.952358 5.225347 1.415574 0.000000 6.176119 7.081768 6.622318 7.960262 8.072836 8.704861 6.719142 5.964390 7.601683 5.288602 4.314501 5.300303 4.309031 4.293937 5.096281 3.231713 5.726654 3.703297 6.620493 6.153689 2.018061 1.095427 0.000000 4.943465 5.944308 5.381918 6.295492 6.425939 7.111865 5.233318 4.638024 6.200065 3.531237 2.570318 3.609867 4.007984 4.329495 4.061939 2.697176 5.258167 2.725794 6.297537 5.409252 2.077773 1.100496 1.796216 0.000000 5.918280 6.696308 6.617697 7.356304 7.695519 8.070103 5.622099 4.766694 6.524499 4.720647 3.628981 5.099150 3.985969 4.395563 4.949039 2.622270 5.173273 2.568623 6.241336 5.242332 2.081281 1.099466 1.802073 1.786926 0.000000 4.159269 3.415732 5.319535 5.689899 6.499609 5.381598 3.595205 3.159750 3.066897 5.843950 5.594149 6.578290 3.655336 4.485614 4.130465 4.344603 2.328932 4.189851 2.632494 1.416381 5.636666 6.633474 7.569858 6.774959 6.612458 0.000000 4.603616 3.928832 5.771154 5.539324 6.469652 5.233072 3.207305 2.860450 2.589392 5.800525 5.595228 6.657761 4.377594 5.317611 4.697326 4.772082 3.219752 4.338927 3.697291 2.017624 6.105533 6.927201 7.930334 7.000324 6.773518 1.095960 0.000000 3.705177 2.727606 4.753142 5.252096 5.989970 4.793903 3.693506 3.536681 3.006528 5.839958 5.767040 6.465322 3.997075 4.710702 3.922114 4.805809 2.658565 4.732008 2.704042 2.073022 6.058622 7.101813 8.019673 7.134591 7.221527 1.100274 1.802698 0.000000 5.076118 4.293188 6.208861 6.775121 7.564296 6.429483 4.664596 4.144264 4.135600 6.862274 6.532562 7.576481 4.015700 4.707371 4.927958 4.875328 2.618306 4.866341 2.563524 2.081859 6.093990 7.172568 8.042805 7.454046 7.113954 1.099359 1.800737 1.788215 0.000000 4.088173 4.957457 4.358479 3.009903 3.293828 4.036982 3.102008 3.480146 4.082681 1.099654 1.794333 1.797941 5.784149 6.540897 4.304041 4.841892 6.199034 4.041601 7.242937 5.644111 5.363949 5.047849 5.931787 4.137576 5.196499 6.447995 6.231037 6.490173 7.488956 0.000000 4.063429 4.405008 4.176934 1.099750 1.797347 1.795580 3.037277 4.055525 3.319949 3.083043 4.040182 3.514598 6.876375 7.668843 4.953014 6.441955 6.733598 5.712524 7.516944 6.002995 7.293264 7.384633 8.327212 6.589309 7.575665 6.231607 5.903216 5.913452 7.326992 2.793882 0.000000 4.117346 4.303644 4.931383 3.067873 4.060201 3.442412 1.099776 1.806602 1.795783 3.022571 3.236520 4.060693 5.447282 6.458454 4.504859 4.865635 5.222309 3.849760 6.206217 4.169718 5.936183 6.047819 7.122933 5.549358 5.898151 4.495815 3.918832 4.666203 5.526936 2.839526 2.811477 0.000000 1.923668 2.551026 2.523863 1.823768 2.416608 2.414417 1.817767 2.395205 2.406407 1.821026 2.393959 2.417782 4.445685 5.215700 2.567232 4.107894 4.437664 3.582295 5.287636 3.925976 5.008447 5.359565 6.314832 4.732325 5.666869 4.512536 4.501767 4.292913 5.583759 2.449079 2.453831 2.441745 0.000000 C8H19BO4P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.86796099999995 AuxInfo=1/0/N:22,26,13,16,17,18,19,21,20;4,7,10,1,33/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,5.4/rA:33nB4HHCHHCHHCHHC3HHC3C3O1O1OOCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s1;s13;s13;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s10;s4;s7;s1s4s7s10;/rC:1.1934,-.4434,1.6986;1.169,-1.6641,1.5948;1.8024,-.0512,2.6867;4.0129,-.1128,.463;4.3404,.4009,1.3779;4.1689,-1.192,.6036;1.856,-.5428,-1.4046;.7922,-.3636,-1.6169;2.0336,-1.626,-1.3456;2.0995,1.9926,-.0603;1.0801,2.1987,-.4161;2.2656,2.5174,.8911;-2.1772,-.1853,.6205;-2.8185,-.035,1.489;.0839,.072,1.6108;-1.7794,1.0051,-.1352;-1.8289,-1.584,.3519;-1.0009,1.065,-1.0603;-2.2484,-2.4838,1.0412;-1.0375,-1.7711,-.7052;-2.4041,2.0835,.3581;-2.0942,3.3257,-.246;-2.7583,4.0651,.2147;-1.0451,3.5993,-.0575;-2.2579,3.2885,-1.3326;-.6208,-3.1056,-.9322;-.0394,-3.0896,-1.8611;.0028,-3.4579,-.0969;-1.485,-3.7771,-1.0363;2.825,2.3431,-.8087;4.6113,.2358,-.3912;2.4843,-.1104,-2.1969;2.2332,.1971,.2123; 0.6021465 0.4493433 0.3061623 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= 309 309 309 309 309 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -982.601101549898 -982.601101550 1 0.7594 9.752894450514e+02 -4.487089245610e+03 1.438797438238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572665090 LenY= 1572569168 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. 0.7594 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9961 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= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.80D-14 1.00D-09 XBig12= 1.15D+02 2.87D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.80D-14 1.00D-09 XBig12= 9.97D+00 5.37D-01. 99 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 4.36D-01 2.24D-01. 99 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 8.16D-03 1.40D-02. 99 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 8.75D-05 1.72D-03. 99 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 7.81D-07 1.22D-04. 99 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 5.34D-09 8.01D-06. 43 vectors produced by pass 7 Test12= 2.80D-14 1.00D-09 XBig12= 3.94D-11 4.88D-07. 6 vectors produced by pass 8 Test12= 2.80D-14 1.00D-09 XBig12= 3.13D-13 3.62D-08. 3 vectors produced by pass 9 Test12= 2.80D-14 1.00D-09 XBig12= 2.99D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 745 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.655 -1.201 149.417 -7.940 -1.941 121.609 141.409 0.812 151.341 -13.891 -4.827 143.599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 B H H C H H C H H C H H C H H C C O O O O C H H H C H H H H H H P 11 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 1 31 0.01106 -0.00036 0.00021 0.00152 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00065 0.00002 0.00001 0.16120 -0.01214 0.00470 -0.05111 -0.05408 0.03793 0.04728 -0.00684 0.00377 -0.00209 0.00003 0.00137 0.00101 -0.00136 0.00003 0.00084 0.00055 -0.00000 0.00017 -0.00002 0.00102 15.86861 -1.60303 0.94134 1.70599 -0.05894 -0.04152 0.00273 0.04887 0.02091 0.73048 0.07014 0.05694 181.22025 -54.27173 21.02275 -57.46280 -60.79923 -22.99397 -28.66197 4.14626 -2.28371 -2.35327 0.11474 6.11193 4.51637 -1.52507 0.15393 3.74644 2.44427 -0.01250 0.77030 -0.09842 1.84280 5.66232 -0.57200 0.33589 0.60874 -0.02103 -0.01482 0.00097 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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 26.4147 42.8967 58.0444 63.3659 80.1572 88.3918 96.5332 121.0692 132.4473 149.6000 162.2409 184.5755 189.8522 196.5737 200.6097 218.2133 226.8983 249.5723 259.3837 262.4488 268.5715 283.7995 292.2857 331.6799 377.8475 407.7582 561.7853 587.6992 690.1444 695.2742 707.0932 716.5584 736.8567 762.5109 767.0367 768.0397 801.6375 805.0056 892.5510 898.2161 903.0564 969.2019 978.5310 987.3268 999.6263 1078.8182 1083.9345 1130.4968 1138.4486 1140.0158 1181.0717 1182.3347 1206.9941 1219.8942 1258.5140 1311.7814 1315.7687 1332.6242 1366.4772 1428.7830 1431.3477 1442.5519 1443.7642 1447.4078 1456.6413 1465.2644 1470.3659 1475.8502 1477.8883 1479.3722 1482.5893 1493.6369 1813.0355 1818.5341 2426.3659 2497.1245 2516.1567 3059.4799 3060.7792 3060.9875 3061.0807 3061.5719 3158.5979 3162.1830 3175.2907 3176.0514 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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) 0 2-A -982.6011015 0.759381 0. 0.75007 2.297E-9 1.316E-5 0.2678895 0.2880613 -982.3130402 -982.3120961 -982.3829826 3.8355283,6.5064116,-10.3419399,-4.0335857,0.5133252,-5.4033183 C01 [X(C8H19B1O4P1)] -1.0909197 -0.9707292 -1.668862 0.2252645 -0.0048801 0.0300899 -0.0890338 0.0561759 0.0485387 0.0621899 0.0254474 0.1308785 -0.1321363 -0.0658662 -0.0429061 -0.0622641 -0.3292668 -0.0332156 -0.0413034 -0.0077069 -0.1138607 -0.2369913 -0.0396789 0.1133257 -0.0439161 -0.0770503 0.0436831 0.0753116 0.0374932 -0.3155111 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AuxInfo=1/0/N:22,26,13,16,17,18,19,21,20;4,7,10,1,33/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,5.4/rA:33nB4HHCHHCHHCHHC3HHC3C3O1O1OOCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s1;s13;s13;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s10;s4;s7;s1s4s7s10;/rC:-1.1358,.5468,1.6683;-.9071,1.75,1.632;-1.8436,.2144,2.6114;-3.9144,.748,.3174;-4.3614,.2527,1.1908;-3.8974,1.8302,.5108;-1.6362,.9029,-1.4465;-.6079,.56,-1.6304;-1.6363,1.9965,-1.335;-2.3508,-1.6182,-.2514;-1.3643,-1.9734,-.5816;-2.6423,-2.153,.6636;2.1909,-.2153,.6978;2.7602,-.5112,1.579;-.1231,-.1408,1.5919;1.637,-1.2857,-.1351;2.0888,1.2331,.4935;.9006,-1.1713,-1.0891;2.6194,2.0168,1.2451;1.3859,1.5992,-.5792;2.0542,-2.4751,.3207;1.5718,-3.6183,-.3606;2.0849,-4.4788,.0824;.4847,-3.7227,-.2246;1.7869,-3.5569,-1.4371;1.2039,2.9936,-.748;.6691,3.1187,-1.6964;.6105,3.4042,.0826;2.1702,3.5167,-.7848;-3.0903,-1.8073,-1.043;-4.5237,.5448,-.5752;-2.2915,.6191,-2.2829;-2.2003,.1595,.1135; Gaussian 16 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 93 C1[X(C8H19BO4P)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.86796099999995 AuxInfo=1/0/N:22,26,13,16,17,18,19,21,20;4,7,10,1,33/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,5.4/rA:33nB4HHCHHCHHCHHC3HHC3C3O1O1OOCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s1;s13;s13;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s10;s4;s7;s1s4s7s10;/rC:-1.1358,.5468,1.6683;-.9071,1.75,1.632;-1.8436,.2144,2.6114;-3.9144,.748,.3174;-4.3614,.2527,1.1908;-3.8974,1.8302,.5108;-1.6362,.9029,-1.4465;-.6079,.56,-1.6304;-1.6363,1.9965,-1.335;-2.3508,-1.6182,-.2515;-1.3643,-1.9734,-.5816;-2.6423,-2.153,.6636;2.1909,-.2153,.6978;2.7602,-.5112,1.579;-.1231,-.1408,1.5919;1.637,-1.2857,-.1351;2.0888,1.2331,.4935;.9006,-1.1713,-1.0891;2.6194,2.0168,1.2451;1.3859,1.5992,-.5792;2.0542,-2.4751,.3207;1.5718,-3.6183,-.3606;2.0849,-4.4788,.0824;.4847,-3.7227,-.2246;1.7869,-3.5569,-1.4371;1.2039,2.9936,-.748;.6691,3.1187,-1.6964;.6105,3.4042,.0826;2.1702,3.5167,-.7848;-3.0903,-1.8073,-1.043;-4.5237,.5448,-.5752;-2.2915,.6191,-2.2829;-2.2003,.1595,.1135; chk=PMe3_2COOMe_add2.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 11 1 1 12 1 1 12 1 1 12 1 1 12 1 1 12 12 16 16 16 16 12 1 1 1 12 1 1 1 1 1 1 31 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 30.9737634 3 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 12.9400000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "PMe3_2COOMe_add2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 801 A 711 A 711 1055 801 60 59 1090.4255575427 33 33 33 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 -0.0242967727 0.000000 1.225286 0.000000 1.225183 2.048070 0.000000 3.096094 3.431549 3.136099 0.000000 3.274037 3.790628 2.891192 1.099077 0.000000 3.257804 3.194538 3.352818 1.099469 1.779395 0.000000 3.174732 3.275043 4.121117 2.885360 3.847696 3.131084 0.000000 3.340645 3.485470 4.431619 3.842134 4.705574 4.125387 1.099483 0.000000 3.372230 3.065200 4.335132 3.078787 4.104507 2.923575 1.099237 1.791192 0.000000 3.138308 4.120254 3.436819 2.892676 3.102140 3.855489 2.880072 3.111849 3.840676 0.000000 3.386065 4.355735 3.900175 3.836275 4.132750 4.698622 3.015777 2.844271 4.049857 1.099204 0.000000 3.250866 4.379767 3.168067 3.186523 3.003486 4.179074 3.847478 4.094043 4.714312 1.099189 1.793310 0.000000 3.548138 3.785845 4.485949 6.192483 6.587491 6.425425 4.527167 3.722211 4.865369 4.847290 4.167404 5.207284 0.000000 4.038042 4.308703 4.773592 6.908454 7.172973 7.137670 5.521031 4.774069 5.840315 5.540579 4.880325 5.720172 1.090037 0.000000 1.226462 2.047318 2.031210 4.097348 4.275451 4.393075 3.551178 3.333075 3.927459 3.247086 3.102129 3.355213 2.481810 2.906964 0.000000 3.781330 4.337102 4.680626 5.929443 6.332914 6.383986 4.150129 3.268310 4.788199 4.003303 3.111276 4.438747 1.465048 2.190810 2.718681 0.000000 3.499819 3.246323 4.581146 6.025288 6.561445 6.015899 4.212883 3.498033 4.219330 5.328660 4.833315 5.820447 1.466234 2.161373 2.825990 2.635033 0.000000 3.834327 4.382493 4.810926 5.370894 5.908918 5.881317 3.296329 2.359242 4.065884 3.387212 2.455788 4.072849 2.402466 3.318514 3.049241 1.210534 3.114063 0.000000 4.054774 3.557660 5.003392 6.720135 7.200466 6.560647 5.157089 4.561378 4.976775 6.336857 5.926903 6.738770 2.337817 2.553877 3.506651 3.711689 1.208577 4.308908 0.000000 3.538051 3.189078 4.746363 5.442582 6.162650 5.399543 3.220301 2.481976 3.140544 4.941868 4.508517 5.643583 2.360299 3.316670 3.165201 2.929599 1.333747 2.858470 2.241441 0.000000 4.596080 5.323580 5.260592 6.783248 7.025565 7.348017 5.305962 4.483893 6.029629 4.523885 3.571014 4.720014 2.295155 2.436943 3.435923 1.340359 3.712355 2.240129 4.620756 4.225643 0.000000 5.366153 6.239737 5.931917 7.044327 7.252237 7.769021 5.649063 4.880722 6.539667 4.404409 3.372737 4.577624 3.617217 3.850796 4.333374 2.344411 4.953050 2.639887 5.952358 5.225347 1.415574 0.000000 6.176119 7.081768 6.622318 7.960262 8.072836 8.704861 6.719142 5.964390 7.601683 5.288602 4.314501 5.300303 4.309031 4.293937 5.096281 3.231713 5.726654 3.703297 6.620493 6.153689 2.018061 1.095427 0.000000 4.943465 5.944308 5.381918 6.295492 6.425939 7.111865 5.233318 4.638024 6.200065 3.531237 2.570318 3.609867 4.007984 4.329495 4.061939 2.697176 5.258167 2.725794 6.297537 5.409252 2.077773 1.100496 1.796216 0.000000 5.918280 6.696308 6.617697 7.356304 7.695519 8.070103 5.622099 4.766694 6.524499 4.720647 3.628981 5.099150 3.985969 4.395563 4.949039 2.622270 5.173273 2.568623 6.241336 5.242332 2.081281 1.099466 1.802073 1.786926 0.000000 4.159269 3.415732 5.319535 5.689899 6.499609 5.381598 3.595205 3.159750 3.066897 5.843950 5.594149 6.578290 3.655336 4.485614 4.130465 4.344603 2.328932 4.189851 2.632494 1.416381 5.636666 6.633474 7.569858 6.774959 6.612458 0.000000 4.603616 3.928832 5.771154 5.539324 6.469652 5.233072 3.207305 2.860450 2.589392 5.800525 5.595228 6.657761 4.377594 5.317611 4.697326 4.772082 3.219752 4.338927 3.697291 2.017624 6.105533 6.927201 7.930334 7.000324 6.773518 1.095960 0.000000 3.705177 2.727606 4.753142 5.252096 5.989970 4.793903 3.693506 3.536681 3.006528 5.839958 5.767040 6.465322 3.997075 4.710702 3.922114 4.805809 2.658565 4.732008 2.704042 2.073022 6.058622 7.101813 8.019673 7.134591 7.221527 1.100274 1.802698 0.000000 5.076118 4.293188 6.208861 6.775121 7.564296 6.429483 4.664596 4.144264 4.135600 6.862274 6.532562 7.576481 4.015700 4.707371 4.927958 4.875328 2.618306 4.866341 2.563524 2.081859 6.093990 7.172568 8.042805 7.454046 7.113954 1.099359 1.800737 1.788215 0.000000 4.088173 4.957457 4.358479 3.009903 3.293828 4.036982 3.102008 3.480146 4.082681 1.099654 1.794333 1.797941 5.784149 6.540897 4.304041 4.841892 6.199034 4.041601 7.242937 5.644111 5.363949 5.047849 5.931787 4.137576 5.196499 6.447995 6.231037 6.490173 7.488956 0.000000 4.063429 4.405008 4.176934 1.099750 1.797347 1.795580 3.037277 4.055525 3.319949 3.083043 4.040182 3.514598 6.876375 7.668843 4.953014 6.441955 6.733598 5.712524 7.516944 6.002995 7.293264 7.384633 8.327212 6.589309 7.575665 6.231607 5.903216 5.913452 7.326992 2.793882 0.000000 4.117346 4.303644 4.931383 3.067873 4.060201 3.442412 1.099776 1.806602 1.795783 3.022571 3.236520 4.060693 5.447282 6.458454 4.504859 4.865635 5.222309 3.849760 6.206217 4.169718 5.936183 6.047819 7.122933 5.549358 5.898151 4.495815 3.918832 4.666203 5.526936 2.839526 2.811477 0.000000 1.923668 2.551026 2.523863 1.823768 2.416608 2.414417 1.817767 2.395205 2.406407 1.821026 2.393959 2.417782 4.445685 5.215700 2.567232 4.107894 4.437664 3.582295 5.287636 3.925976 5.008447 5.359565 6.314832 4.732325 5.666869 4.512536 4.501767 4.292913 5.583759 2.449079 2.453831 2.441745 0.000000 C8H19BO4P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201.86796099999995 AuxInfo=1/0/N:22,26,13,16,17,18,19,21,20;4,7,10,1,33/E:(1,2)(4,5)(6,7)(8,9);(1,2,3)/CRV:3.3,4.3,5.3,6.1,7.1;4.4,5.4/rA:33nB4HHCHHCHHCHHC3HHC3C3O1O1OOCHHHCHHHHHHP4/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s1;s13;s13;s16;s17;s17;s16;s21;s22;s22;s22;s20;s26;s26;s26;s10;s4;s7;s1s4s7s10;/rC:1.1934,-.4434,1.6986;1.169,-1.6641,1.5948;1.8024,-.0512,2.6867;4.0129,-.1128,.463;4.3404,.4009,1.3779;4.1689,-1.192,.6036;1.856,-.5428,-1.4046;.7922,-.3636,-1.6169;2.0336,-1.626,-1.3456;2.0995,1.9926,-.0603;1.0801,2.1987,-.4161;2.2656,2.5174,.8911;-2.1772,-.1853,.6205;-2.8185,-.035,1.489;.0839,.072,1.6108;-1.7794,1.0051,-.1352;-1.8289,-1.584,.3519;-1.0009,1.065,-1.0603;-2.2484,-2.4838,1.0412;-1.0375,-1.7711,-.7052;-2.4041,2.0835,.3581;-2.0942,3.3257,-.246;-2.7583,4.0651,.2147;-1.0451,3.5993,-.0575;-2.2579,3.2885,-1.3326;-.6208,-3.1056,-.9322;-.0394,-3.0896,-1.8611;.0028,-3.4579,-.0969;-1.485,-3.7771,-1.0363;2.825,2.3431,-.8087;4.6113,.2358,-.3912;2.4843,-.1104,-2.1969;2.2332,.1971,.2123; 0.6021465 0.4493433 0.3061623 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= 797 797 797 797 797 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -983.083343935906 -983.172812561326 -0.089468625420 -983.449452956470 -0.276640395144 -983.450649672985 -0.001196716515 -983.450684351778 -0.000034678793 -983.450706434350 -0.000022082572 -983.450707507938 -0.000001073587 -983.450707767367 -0.000000259430 -983.450707856637 -0.000000089270 -983.450707909283 -0.000000052645 -983.450707928945 -0.000000019662 -983.450707931679 -0.000000002734 -983.450707932489 -0.000000000810 -983.450707932 13 0.7591 9.794808626788e+02 -4.492903125248e+03 1.439570293867e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571563450 LenY= 1570921048 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. 0.7591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 B H H C H H C H H C H H C H H C C O O O O C H H H C H H H H H H P 11 1 1 13 1 1 13 1 1 13 1 1 13 1 1 13 13 17 17 17 17 13 1 1 1 13 1 1 1 1 1 1 31 0.00776 -0.00037 0.00028 0.00114 -0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00050 0.00002 0.00001 0.05516 -0.01198 0.00511 -0.03682 -0.03697 0.01121 0.01371 -0.00693 -0.00216 -0.00160 0.00002 0.00150 0.00110 -0.00111 0.00003 0.00098 0.00066 -0.00000 0.00020 -0.00002 0.00101 11.13449 -1.64804 1.26512 1.28303 -0.05972 -0.03612 -0.05574 0.08890 0.04012 0.56142 0.09868 0.06557 62.00695 -53.57115 22.85860 -41.39045 -41.56375 -6.79426 -8.31174 4.20317 1.31122 -1.79556 0.06941 6.72300 4.93568 -1.25046 0.11499 4.39072 2.94911 -0.01082 0.87331 -0.10428 1.83158 3.97306 -0.58806 0.45143 0.45782 -0.02131 -0.01289 -0.01989 0.03172 0.01432 0.20033 0.03521 0.02340 22.12562 -19.11552 8.15652 -14.76914 -14.83098 -2.42436 -2.96583 1.49980 0.46788 -0.64070 0.02477 2.39893 1.76117 -0.44620 0.04103 1.56672 1.05231 -0.00386 0.31162 -0.03721 0.65355 3.71407 -0.54973 0.42200 0.42797 -0.01992 -0.01205 -0.01859 0.02965 0.01338 0.18727 0.03292 0.02187 20.68329 -17.86941 7.62481 -13.80637 -13.86417 -2.26632 -2.77250 1.40203 0.43738 -0.59893 0.02315 2.24255 1.64637 -0.41711 0.03836 1.46459 0.98372 -0.00361 0.29130 -0.03478 0.61095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.021479 0.002872 0.002058 0.003141 0.001186 0.001168 0.002252 0.002316 0.001344 0.002459 0.002481 0.001107 0.489575 0.019236 0.019522 -0.018207 -0.034083 0.145437 0.251915 0.020307 0.050729 -0.001499 -0.001624 -0.001332 -0.002303 0.000749 -0.000411 0.000231 -0.001973 0.001082 0.000915 0.001149 -0.000519 -0.008983 0.000633 -0.002474 -0.001580 -0.000666 -0.000448 -0.001476 -0.002039 -0.000776 -0.000905 -0.000260 -0.000078 -0.478039 -0.056758 -0.010917 0.017024 0.043961 -0.228957 -0.275604 -0.022926 -0.054947 0.003474 0.003448 0.003647 0.002852 -0.000740 0.000341 0.001277 0.002152 -0.000399 -0.000573 -0.000976 -0.000970 -0.012497 -0.003506 0.000416 -0.001562 -0.000520 -0.000720 -0.000777 -0.000277 -0.000568 -0.001554 -0.002221 -0.001029 -0.011535 0.037522 -0.008605 0.001183 -0.009878 0.083521 0.023689 0.002619 0.004218 -0.001975 -0.001823 -0.002315 -0.000549 -0.000009 0.000070 -0.001508 -0.000180 -0.000684 -0.000342 -0.000173 0.001489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.011347 -0.002608 0.000087 -0.000073 0.000262 -0.000455 -0.000873 -0.001490 -0.000978 0.002048 0.003337 0.001478 0.112601 -0.005332 -0.001542 0.000538 -0.005317 0.035585 0.061818 0.004020 0.028235 0.000415 -0.000969 0.001482 -0.000938 -0.001557 -0.001368 -0.002762 -0.000819 0.000968 0.000096 -0.000142 0.001201 0.004643 0.001562 0.002837 -0.000389 0.000281 -0.000078 -0.001713 -0.003618 -0.001250 0.000085 -0.000239 0.000276 0.680759 -0.032808 0.010044 -0.027984 -0.038992 0.335292 0.404026 0.037448 0.105371 0.001423 0.000040 -0.000365 -0.000064 -0.000279 -0.001424 -0.001076 -0.001105 -0.000453 -0.000293 -0.001232 -0.000880 -0.001326 -0.000556 0.000958 -0.000008 0.000068 -0.000034 0.000135 0.000644 0.000484 -0.000198 -0.000611 0.000086 0.078703 0.016085 0.000036 -0.018784 -0.002456 0.032825 0.040734 0.013025 0.020421 -0.000121 -0.000143 -0.000359 -0.002574 0.002215 0.001677 0.000831 0.002620 -0.000327 -0.000129 0.000013 -0.002180 -0.2366 -0.3523 0.9055 0.2382 0.8825 0.4056 0.942 -0.3116 0.1248 -0.0132 -0.0127 0.0258 -2.259 -2.167 4.426 -0.806 -0.773 1.579 -0.754 -0.723 1.476 1 B 11 -0.2307 -0.0134 0.9729 0.513 0.848 0.1333 0.8268 -0.5299 0.1887 -0.0039 -0.001 0.0049 -2.064 -0.55 2.615 -0.737 -0.196 0.933 -0.689 -0.184 0.872 2 H 1 0.2383 0.8624 -0.4467 -0.5668 0.4969 0.6571 0.7886 0.0966 0.6073 -0.0029 -0.0013 0.0043 -1.572 -0.697 2.269 -0.561 -0.249 0.81 -0.524 -0.232 0.757 3 H 1 0.0772 0.5362 0.8406 -0.0312 0.844 -0.5355 0.9965 -0.0151 -0.0818 -0.0016 -0.0016 0.0032 -0.215 -0.211 0.426 -0.077 -0.075 0.152 -0.072 -0.07 0.142 4 C 13 -0.1062 0.9752 -0.1941 -0.1818 0.1729 0.968 0.9776 0.1381 0.1589 -7.0E-4 -6.0E-4 0.0013 -0.378 -0.299 0.677 -0.135 -0.107 0.242 -0.126 -0.1 0.226 5 H 1 0.1053 0.2771 0.955 0.2319 0.9271 -0.2946 0.967 -0.2525 -0.0333 -7.0E-4 -6.0E-4 0.0013 -0.394 -0.294 0.688 -0.141 -0.105 0.246 -0.131 -0.098 0.23 6 H 1 0.3847 0.755 0.5311 0.2032 -0.6305 0.7491 0.9004 -0.1802 -0.396 -0.0018 -0.0014 0.0032 -0.245 -0.182 0.427 -0.087 -0.065 0.152 -0.082 -0.061 0.142 7 C 13 0.5844 0.4598 0.6686 -0.1118 0.8617 -0.4949 0.8037 -0.2145 -0.555 -0.003 -0.0022 0.0052 -1.599 -1.182 2.781 -0.57 -0.422 0.992 -0.533 -0.394 0.928 8 H 1 0.4379 -0.0164 0.8989 0.3037 0.9438 -0.1308 0.8462 -0.3302 -0.4183 -0.0012 -0.0012 0.0023 -0.633 -0.618 1.25 -0.226 -0.22 0.446 -0.211 -0.206 0.417 9 H 1 -0.3811 0.8075 0.4503 0.1937 -0.4065 0.8929 0.904 0.4274 -0.0015 -0.002 -0.0014 0.0034 -0.266 -0.194 0.46 -0.095 -0.069 0.164 -0.089 -0.065 0.153 10 C 13 -0.4136 0.6932 0.5903 0.3831 -0.4557 0.8035 0.8259 0.5585 -0.0771 -0.0028 -0.002 0.0048 -1.479 -1.061 2.54 -0.528 -0.379 0.906 -0.493 -0.354 0.847 11 H 1 -0.47 0.5959 0.6512 0.3103 -0.5791 0.7539 0.8263 0.5564 0.0873 -0.0012 -0.001 0.0021 -0.614 -0.524 1.137 -0.219 -0.187 0.406 -0.205 -0.175 0.379 12 H 1 -0.0608 0.9952 -0.077 -0.5741 0.0282 0.8183 0.8165 0.094 0.5696 -0.491 -0.4864 0.9774 -65.889 -65.268 131.156 -23.511 -23.289 46.8 -21.978 -21.771 43.749 13 C 13 -0.0016 0.9864 -0.1642 0.8064 0.0984 0.5831 -0.5913 0.1315 0.7956 -0.0594 -0.0051 0.0646 -31.707 -2.741 34.448 -11.314 -0.978 12.292 -10.576 -0.914 11.491 14 H 1 -0.2933 -0.423 0.8574 -0.0917 0.9051 0.4152 0.9516 -0.0432 0.3043 -0.0121 -0.0107 0.0228 -6.435 -5.733 12.167 -2.296 -2.045 4.342 -2.146 -1.912 4.058 15 H 1 0.77 0.1925 0.6083 -0.5356 0.7131 0.4523 0.3468 0.6741 -0.6522 -0.0402 0.0047 0.0355 -5.392 0.632 4.76 -1.924 0.225 1.699 -1.799 0.211 1.588 16 C 13 0.8044 0.0535 0.5916 -0.5899 -0.0459 0.8062 -0.0703 0.9975 0.0054 -0.0631 0.0188 0.0443 -8.469 2.522 5.948 -3.022 0.9 2.122 -2.825 0.841 1.984 17 C 13 -0.0339 0.9971 -0.0676 -0.675 0.0271 0.7373 0.737 0.0706 0.6722 -0.2324 -0.2222 0.4546 16.816 16.081 -32.896 6.0 5.738 -11.738 5.609 5.364 -10.973 18 O 17 -0.4744 0.7071 0.5244 0.3788 0.7017 -0.6035 0.7947 0.0876 0.6007 -0.2869 -0.2773 0.5641 20.757 20.063 -40.82 7.407 7.159 -14.566 6.924 6.692 -13.616 19 O 17 -0.4038 -0.6438 0.6499 -0.5002 0.7502 0.4324 0.766 0.1504 0.625 -0.0336 -0.0181 0.0517 2.428 1.31 -3.737 0.866 0.467 -1.334 0.81 0.437 -1.247 20 O 17 -0.6348 0.0877 0.7677 -0.0799 0.9808 -0.1781 0.7685 0.1744 0.6156 -0.0806 -0.061 0.1415 5.831 4.411 -10.242 2.081 1.574 -3.655 1.945 1.471 -3.416 21 O 17 -0.6485 0.0541 0.7593 0.7568 -0.0621 0.6507 0.0823 0.9966 -7.0E-4 -0.0032 -3.0E-4 0.0035 -0.429 -0.041 0.471 -0.153 -0.015 0.168 -0.143 -0.014 0.157 22 C 13 -0.3977 -0.0482 0.9163 0.8994 0.1769 0.3997 -0.1814 0.983 -0.027 -0.0018 -0.0018 0.0036 -0.978 -0.959 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 AIMARA 2025-06-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-983.4507079 S2=0.7591 S2-1=0. S2A=0.750067 RMSD=8.969e-09 Dipole=-1.1086145,-0.9987078,-1.6298264 Quadrupole=3.9184941,6.1159939,-10.034488,-4.3595116,0.6305789,-5.6106357 PG=C01 [X(C8H19B1O4P1)] 0 -1.1357859162 0.5468045731 1.6682804402 0 -0.9071200151 1.7500164911 1.6319590654 0 -1.843626669 0.214376842 2.6114271137 0 -3.9143762472 0.7480195223 0.3174485181 0 -4.3614417623 0.2527128958 1.190817778 0 -3.897388128 1.8302152497 0.5108278608 0 -1.6362392335 0.9029142165 -1.4464675211 0 -0.6079216251 0.5599785679 -1.630369589 0 -1.6363088229 1.996487607 -1.3350234672 0 -2.3507922633 -1.6182289243 -0.2514497166 0 -1.3643187273 -1.9733631432 -0.5815996596 0 -2.6423150642 -2.1530150493 0.6635556681 0 2.1908841942 -0.2152810552 0.6978292171 0 2.7601620082 -0.5112148931 1.5790371287 0 -0.1230769374 -0.1408000098 1.5919313827 0 1.6369780826 -1.2856848253 -0.1351104017 0 2.0887748046 1.2330578177 0.4935484009 0 0.9006357722 -1.1712954906 -1.0891063979 0 2.6193671261 2.0168193253 1.2451114523 0 1.3859290884 1.5991510547 -0.5792355348 0 2.0541982702 -2.4751092704 0.3206953387 0 1.5717786313 -3.6183127135 -0.3606319184 0 2.0848506455 -4.4788145513 0.082372564 0 0.4847180707 -3.7226993505 -0.2246403321 0 1.7868502659 -3.5569482677 -1.4371099496 0 1.2039331762 2.9936175738 -0.7479859059 0 0.6691292755 3.1186805956 -1.6963910656 0 0.6104718354 3.4041644762 0.0825909495 0 2.1701995038 3.5166527985 -0.7847667348 0 -3.0903427198 -1.8072990969 -1.0430036203 0 -4.5237441836 0.5447835404 -0.5751974804 0 -2.2915372502 0.6191311725 -2.2828644534 0 -2.200267186 0.159493321 0.1134918705