Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 3-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 52 53 257 (5D, 7F) def2SVP 81 81 C1[X(C6H17BO4P)] C1[X(C6H17BO4P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 177.846561 0 2 AuxInfo=1/0/N:6,10,14,1,4,3,5,2;18,26,19,25/E:(1,2,3)(5,6,7);/CRV:8.4;1.3,3.3/rA:29nBP4OOOCHHHCHHHCHHHC3C3HHHHHOCHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s1;s1;s18;s18;s19;s25;s26;s26;s26;/rC:-.1774,-1.2933,-1.0265;-1.448,-.2478,-.2263;-1.3838,1.2979,-.6594;-3.03,-.5071,-.4835;-1.4618,-.3091,1.3888;-3.5992,-1.7786,-.2341;-3.6824,-1.9632,.8481;-4.6006,-1.7814,-.6822;-2.9969,-2.5805,-.6929;-2.3803,2.2364,-.2838;-1.9711,3.234,-.4861;-3.2966,2.0852,-.8716;-2.6209,2.1518,.7871;-.2708,-.1991,2.1581;-.5413,-.4204,3.1978;.5012,-.9056,1.8212;.1367,.8214,2.0976;1.6904,2.0891,-.7958;2.2585,1.5547,.2852;2.3032,2.0854,1.2397;.0802,-1.084,-2.1841;.2767,-2.1844,-.3508;1.6263,1.5292,-1.7312;1.2556,3.0906,-.7686;2.7888,.2275,.3315;3.364,-.0121,1.6186;2.6079,.0802,2.37;3.7763,-.9991,1.6469;4.1383,.7033,1.802; /usr/local/CompChem/Gaussian/g16/g16 Output=103_OMe_a.log chk=103_OMe_a.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 11 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 1 1 16 12 1 1 1 11.0093053 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 16 18 18 18 19 19 25 26 26 26 2 21 22 3 4 5 10 6 14 7 8 9 11 12 13 15 16 17 27 19 23 24 20 25 26 27 28 29 1.8297 1.2043 1.207 1.6065 1.6237 1.6163 1.4195 1.4152 1.4221 1.101 1.0971 1.1029 1.0971 1.0991 1.1008 1.0968 1.0993 1.1005 2.3898 1.333 1.0921 1.0921 1.093 1.43 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 21 1 1 1 3 3 4 2 2 2 4 4 4 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 14 19 19 23 18 18 20 19 25 25 25 27 27 28 16 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 16 18 18 18 19 19 19 25 26 26 26 26 26 26 27 21 22 22 3 4 5 4 5 5 10 6 14 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 27 23 24 24 20 25 25 26 27 28 29 28 29 29 26 118.0123 115.9974 125.8672 113.8357 121.0688 114.9121 98.6227 107.8325 98.2772 122.4602 120.4947 122.0387 110.7468 107.3018 111.1127 109.3959 109.1698 109.0706 106.8898 110.6574 111.1012 109.7178 109.3204 109.1198 106.8915 111.8731 110.6189 109.515 109.3002 108.6055 106.4726 120.9338 121.1415 117.9119 122.0701 123.8081 114.0269 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 115.2235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 21 21 21 22 22 22 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 5 15 17 14 23 23 24 24 18 20 19 19 19 25 28 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 14 14 14 16 18 18 18 18 19 19 25 25 25 26 26 26 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 6 6 6 14 14 14 16 16 16 27 19 19 19 19 25 25 26 26 26 27 27 27 3 4 5 3 4 5 10 10 10 6 6 6 14 14 14 11 12 13 7 8 9 15 16 17 27 27 27 26 20 25 20 25 26 26 27 28 29 16 16 16 -39.3242 77.9042 -164.3766 144.4709 -98.3007 19.4185 171.9188 42.3033 -59.3353 55.4223 -179.9283 -70.3523 47.0114 -81.12 176.9949 166.0641 -74.5101 46.8691 73.0375 -167.6253 -48.4738 -171.7702 -51.8956 69.3277 152.4179 -89.2578 30.0374 -138.1342 -177.9336 -1.6909 0.7357 176.9785 178.01 -5.4755 61.0162 -178.9838 -58.9838 41.9606 -78.0394 161.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 269 A 257 A 431 269 901.0225356457 29 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 117 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00091 0.00097 0.00202 0.00221 0.00489 0.00567 0.00659 0.00918 0.01210 0.01444 0.01656 0.02865 0.03121 0.04337 0.04472 0.05092 0.06159 0.07368 0.08090 0.08992 0.09423 0.09711 0.10138 0.10261 0.10547 0.10603 0.10704 0.11565 0.12003 0.12182 0.12599 0.14484 0.14747 0.15199 0.15594 0.15942 0.15981 0.16042 0.16106 0.16208 0.16337 0.16498 0.16927 0.17482 0.18846 0.19701 0.21894 0.23715 0.24113 0.24393 0.24410 0.25046 0.25931 0.30081 0.33359 0.33566 0.33646 0.33775 0.33835 0.34018 0.34079 0.34179 0.34474 0.34979 0.35006 0.35886 0.36488 0.37513 0.38080 0.41114 0.42488 0.43023 0.43761 0.44071 0.45467 0.47498 0.48906 0.51254 0.61706 1.12237 -4.57284412e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.46101 2.27804 2.27946 3.04180 3.06701 3.04710 2.68591 2.67365 2.69067 2.08066 2.07321 2.08425 2.07283 2.07686 2.07889 2.07914 2.07797 2.07378 7.88895 2.52131 2.06326 2.05934 2.07481 2.54136 2.66671 2.08573 2.07200 2.08159 2.04677 2.03993 2.19634 1.98783 2.10278 2.01223 1.71105 1.88176 1.72771 2.13254 2.10094 2.13991 1.93319 1.87230 1.93939 1.90926 1.90533 1.90380 1.86512 1.92970 1.93117 1.91691 1.90316 1.91698 1.92287 1.94505 1.86314 1.91206 1.90760 1.91232 2.74613 2.11849 2.08876 2.07585 2.12261 2.14685 2.01367 2.03277 1.93660 1.86889 1.93712 1.90680 1.92036 1.89266 0.43018 -0.80497 1.21939 -2.99385 2.35354 -1.90529 0.16466 3.05701 0.81384 -0.96970 1.01220 -3.10851 -1.19591 0.64121 -1.60142 2.91011 3.02809 -1.16954 0.95826 1.25703 -2.94352 -0.86397 -1.41728 0.70901 2.79647 -0.45875 1.67379 -2.51682 -0.34670 -3.13424 0.01837 -0.00683 -3.13740 -3.11042 0.04156 1.18978 -3.01390 -0.95118 0.27758 -1.77901 2.42821 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00002 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 0.00001 -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 0.00001 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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 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 -0.00004 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00006 -0.00006 -0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00005 0.00005 0.00007 0.00005 0.00009 0.00011 0.00009 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00003 0.00008 0.00009 0.00009 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 -0.00017 -0.00018 -0.00017 0.00035 0.00033 0.00034 0.00014 -0.00000 0.00002 0.00000 0.00002 0.00010 0.00012 0.00012 0.00012 0.00011 0.00032 0.00032 0.00033 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00005 -0.00001 0.00006 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00014 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00009 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00006 -0.00006 -0.00006 0.00002 -0.00000 0.00001 -0.00018 -0.00016 -0.00016 0.00020 0.00020 0.00020 0.00028 0.00029 0.00029 0.00016 0.00017 0.00017 -0.00003 -0.00002 -0.00003 -0.00011 -0.00000 0.00002 0.00001 0.00002 0.00012 0.00014 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00002 0.00002 -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 0.00003 -0.00004 0.00001 -0.00003 0.00005 -0.00002 -0.00000 0.00004 -0.00002 0.00004 -0.00001 0.00006 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00009 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00014 0.00006 0.00006 0.00005 0.00012 0.00012 0.00012 -0.00005 -0.00009 -0.00008 0.00003 0.00002 0.00005 -0.00010 -0.00007 -0.00007 0.00028 0.00028 0.00029 0.00038 0.00039 0.00039 -0.00001 -0.00001 -0.00000 0.00032 0.00032 0.00032 0.00004 -0.00000 0.00003 0.00001 0.00004 0.00022 0.00025 0.00011 0.00011 0.00009 0.00029 0.00030 0.00030 3.46102 2.27804 2.27946 3.04178 3.06703 3.04708 2.68591 2.67365 2.69067 2.08066 2.07321 2.08425 2.07283 2.07686 2.07889 2.07914 2.07797 2.07378 7.88895 2.52131 2.06326 2.05934 2.07481 2.54136 2.66671 2.08573 2.07201 2.08159 2.04680 2.03989 2.19636 1.98779 2.10283 2.01221 1.71105 1.88179 1.72769 2.13258 2.10092 2.13997 1.93319 1.87231 1.93940 1.90926 1.90533 1.90379 1.86512 1.92971 1.93116 1.91691 1.90317 1.91698 1.92286 1.94506 1.86314 1.91206 1.90759 1.91233 2.74604 2.11849 2.08876 2.07584 2.12263 2.14684 2.01367 2.03278 1.93660 1.86888 1.93712 1.90679 1.92037 1.89265 0.43033 -0.80492 1.21945 -2.99379 2.35365 -1.90516 0.16478 3.05696 0.81375 -0.96977 1.01223 -3.10849 -1.19586 0.64111 -1.60148 2.91005 3.02837 -1.16926 0.95855 1.25741 -2.94313 -0.86358 -1.41729 0.70899 2.79647 -0.45842 1.67410 -2.51650 -0.34667 -3.13425 0.01840 -0.00682 -3.13736 -3.11020 0.04181 1.18989 -3.01379 -0.95109 0.27787 -1.77871 2.42852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000877 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.425664e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 16 18 18 18 19 19 25 26 26 26 2 21 22 3 4 5 10 6 14 7 8 9 11 12 13 15 16 17 27 19 23 24 20 25 26 27 28 29 1.8315 1.2055 1.2062 1.6097 1.623 1.6125 1.4213 1.4148 1.4238 1.101 1.0971 1.1029 1.0969 1.099 1.1001 1.1002 1.0996 1.0974 4.1747 1.3342 1.0918 1.0898 1.0979 1.3448 1.4112 1.1037 1.0965 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 21 1 1 1 3 3 4 2 2 2 4 4 4 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 14 19 19 23 18 18 20 19 25 25 25 27 27 28 16 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 16 18 18 18 19 19 19 25 26 26 26 26 26 26 27 21 22 22 3 4 5 4 5 5 10 6 14 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 27 23 24 24 20 25 25 26 27 28 29 28 29 29 26 117.2715 116.8794 125.8411 113.894 120.4806 115.2922 98.0361 107.8167 98.9904 122.1854 120.3748 122.6077 110.7637 107.275 111.119 109.3924 109.1674 109.0796 106.8636 110.5636 110.6481 109.8306 109.0433 109.8347 110.1724 111.443 106.75 109.5531 109.2972 109.568 157.3418 121.3808 119.677 118.9374 121.6168 123.0055 115.375 116.4693 110.959 107.0795 110.989 109.2514 110.0283 108.4416 24.6477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 21 21 21 22 22 22 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 5 15 17 14 23 23 24 24 18 20 19 19 19 25 28 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 14 14 14 16 18 18 18 18 19 19 25 25 25 26 26 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 6 6 6 14 14 14 16 16 16 27 19 19 19 19 25 25 26 26 26 27 27 3 4 5 3 4 5 10 10 10 6 6 6 14 14 14 11 12 13 7 8 9 15 16 17 27 27 27 26 20 25 20 25 26 26 27 28 29 16 16 -46.1214 69.866 -171.5348 134.8477 -109.1649 9.4343 175.1539 46.6299 -55.5595 57.9945 -178.1045 -68.5206 36.7389 -91.7544 166.7372 173.4967 -67.0098 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AuxInfo=1/0/N:6,10,14,1,4,3,5,2;18,26,19,25/E:(1,2,3)(5,6,7);/CRV:8.4;1.3,3.3/rA:29nBP4OOOCHHHCHHHCHHHC3C3HHHHHOCHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s1;s1;s18;s18;s19;s25;s26;s26;s26;/rC:-.0606,-2.1857,.036;-1.0806,-.6696,-.0893;-.3937,.5096,-.9428;-2.511,-.7007,-.8556;-1.5618,-.0449,1.3172;-3.53,-1.5865,-.4328;-3.9627,-1.2555,.524;-4.3083,-1.5806,-1.206;-3.1424,-2.6129,-.3192;-1.0705,1.7244,-1.237;-.3412,2.386,-1.7201;-1.9149,1.5411,-1.9161;-1.431,2.2011,-.3134;-.7403,-.0499,2.4801;-.7943,-1.0293,2.9785;.3064,.1805,2.2339;-1.1382,.7213,3.1518;1.2155,3.0393,1.4413;1.7752,2.1154,.6582;1.965,2.3021,-.407;.4485,-2.5942,-.9775;.0261,-2.6961,1.1254;1.0346,2.852,2.5017;.9427,4.0079,1.023;2.1335,.8978,1.1027;2.7498,.0422,.1649;3.7488,.4183,-.1157;2.8542,-.9386,.6439;2.1241,-.0739,-.7342; 0.000000 1.831489 0.000000 2.886785 1.609651 0.000000 3.000671 1.622992 2.440389 0.000000 2.911662 1.612454 2.603705 2.460085 0.000000 3.551771 2.637820 3.806616 1.414835 3.051700 0.000000 4.040946 3.004284 4.243222 2.078116 2.803396 1.101040 0.000000 4.466664 3.534785 4.445493 2.031564 4.033366 1.097094 1.793896 0.000000 3.131492 2.842566 4.206495 2.083921 3.430857 1.102936 1.796159 1.791969 0.000000 4.234195 2.654883 1.421321 2.846309 3.145639 4.202098 4.510577 4.626758 4.893543 0.000000 4.905402 3.541673 2.031717 3.870859 4.077291 5.254223 5.604663 5.633503 5.899043 1.096896 0.000000 4.597565 2.986730 2.079750 2.550637 3.618564 3.819764 4.238928 3.997173 4.616526 1.099028 1.796932 0.000000 4.609048 2.900685 2.081613 3.143398 2.778496 4.331974 4.365628 4.834948 5.109133 1.100101 1.789092 1.799599 0.000000 3.316176 2.664913 3.485594 3.832215 1.423843 4.316095 3.957732 5.353599 4.491692 4.132018 4.871860 4.820550 3.653421 0.000000 3.245637 3.102108 4.231499 4.213745 2.078049 4.408161 4.014301 5.492044 4.347045 5.042741 5.826421 5.640940 4.655882 1.100235 0.000000 3.250291 2.836172 3.269539 4.273074 2.093137 4.995140 4.817746 6.019098 5.120132 4.040572 4.573639 4.899796 3.686427 1.099613 1.797075 0.000000 4.395424 3.527415 4.167080 4.468300 2.032790 4.888328 4.334794 5.859878 5.213566 4.502404 5.209803 5.192178 3.779238 1.097397 1.792430 1.794922 0.000000 5.559128 4.622893 3.830486 5.757613 4.152189 6.886935 6.789696 7.672254 7.351054 3.758702 3.583942 4.828678 3.284067 3.800957 4.791200 3.102821 3.720028 0.000000 4.717708 4.058423 3.137767 5.347266 4.029428 6.560428 6.656121 7.358260 6.891663 3.441251 3.195064 4.535789 3.351187 3.786218 4.677105 2.895553 4.080356 1.334220 0.000000 4.943648 4.267082 3.010559 5.408575 4.573748 6.731789 6.975725 7.420774 7.088784 3.199507 2.655143 4.232047 3.398753 4.602798 5.493055 3.771826 4.979322 2.126387 1.097942 0.000000 1.205487 2.613588 3.216249 3.515429 3.975613 4.140053 4.848157 4.868893 3.650789 4.585253 5.096845 4.854601 5.193079 4.454368 4.432111 4.246457 5.528192 6.178652 5.159112 5.157476 0.000000 1.206239 2.609022 3.838051 3.787173 3.096307 4.037933 4.283365 5.046452 3.483319 5.130692 5.836128 5.565282 5.308079 3.069983 2.623999 3.095526 4.140092 5.865985 5.140889 5.575860 2.147343 0.000000 5.714671 4.856892 4.403524 6.038579 4.066482 7.010507 6.764297 7.870276 7.434387 4.436251 4.464686 5.471272 3.798309 3.401749 4.317033 2.781914 3.111880 1.091831 2.118811 3.102935 6.489191 5.804575 0.000000 6.351461 5.216348 4.229411 6.134169 4.773251 7.309007 7.212144 7.985748 7.894576 3.791396 3.435591 4.784254 3.268734 4.628337 5.675791 4.064521 4.434389 1.089756 2.099396 2.449386 6.916214 6.767175 1.879114 0.000000 3.931891 3.769348 3.274306 5.287812 3.819606 6.372143 6.491107 7.277947 6.494758 4.052454 4.038173 5.090789 4.050779 3.324715 3.975449 2.265493 3.864420 2.354462 1.344831 2.068711 4.400076 4.166291 2.642639 3.331204 0.000000 3.588677 3.904296 3.365594 5.410118 4.463745 6.515054 6.846206 7.370870 6.480941 4.403394 4.312935 5.323270 4.729551 4.189165 4.650271 3.204719 4.949662 3.600884 2.343436 2.459764 3.681313 3.979903 4.037010 4.441722 1.411162 0.000000 4.616865 4.950510 4.225238 6.401911 5.519960 7.556494 7.916933 8.372630 7.531187 5.117489 4.813950 6.048120 5.481564 5.206657 5.684153 4.174653 5.886540 3.963866 2.715626 2.610695 4.550843 5.009864 4.487842 4.696414 2.079385 1.103723 0.000000 3.228165 4.011574 3.894066 5.575859 4.555545 6.506689 6.825302 7.425330 6.300054 5.102181 5.181915 5.953731 5.397845 4.133006 4.332482 3.205016 4.998429 4.375554 3.239106 3.520995 3.340296 3.364389 4.596874 5.316542 2.025453 1.096456 1.794003 0.000000 3.134604 3.322793 2.592944 4.678852 4.218350 5.860684 6.326780 6.623327 5.861333 3.700284 3.619544 4.507651 4.241609 4.305419 4.818077 3.489749 5.135712 3.905205 2.617946 2.403731 3.036282 3.838727 4.496511 4.598304 2.078054 1.101528 1.806749 1.783174 0.000000 C6H17BO4P(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 0 177.846561 AuxInfo=1/0/N:6,10,14,1,4,3,5,2;18,26,19,25/E:(1,2,3)(5,6,7);/CRV:8.4;1.3,3.3/rA:29nBP4OOOCHHHCHHHCHHHC3C3HHHHHOCHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s1;s1;s18;s18;s19;s25;s26;s26;s26;/rC:-1.0396,-2.0461,-.7145;-1.1306,-.2844,-.2222;-.1413,.6765,-1.0522;-2.4997,.5605,-.436;-.8982,.0053,1.3469;-3.7075,.1289,.1613;-3.6851,.2931,1.2498;-4.5189,.7209,-.2798;-3.8905,-.94,-.0399;-.1404,2.088,-.8853;.6986,2.4776,-1.4748;-1.0835,2.5202,-1.2482;.0096,2.3536,.1716;.0351,-.7288,2.1327;-.4049,-1.6866,2.4481;.9667,-.9162,1.5795;.2505,-.1192,3.0194;3.0191,1.3396,1.0082;2.8345,.5661,-.0632;2.854,.978,-1.0807;-1.0511,-2.2911,-1.8948;-.9916,-2.8592,.1752;3.0057,.9248,2.018;3.2005,2.4064,.8787;2.6014,-.7558,.0191;2.4649,-1.4477,-1.2032;3.4246,-1.4808,-1.7474;2.1511,-2.47,-.9612;1.6893,-.9852,-1.834; 1.1906221 0.5007350 0.4805691 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= 268 268 268 268 268 MxSgAt= 29 MxSgA2= 29. 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= 268 268 268 268 268 MxSgAt= 29 MxSgA2= 29. 1 0.7526 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 B P O O O C H H H C H H H C H H H C C H H H H H O C H H H 11 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 1 1 17 13 1 1 1 0.07481 -0.05644 0.06890 0.06198 0.00184 0.00884 -0.00009 -0.00012 -0.00020 0.00814 -0.00008 0.00023 0.00003 0.01051 0.00025 0.00047 -0.00004 0.00264 0.00137 0.00001 -0.00899 -0.00888 0.00037 0.00012 0.01334 0.00011 -0.00001 -0.00000 0.00003 107.29879 -102.21541 -41.76568 -37.57024 -1.11441 9.93350 -0.39675 -0.55138 -0.88085 9.15292 -0.34960 1.01893 0.12545 11.81202 1.10832 2.08233 -0.17464 2.97341 1.53974 0.04368 -40.16920 -39.68885 1.65112 0.52673 -8.08546 0.11973 -0.02935 -0.02128 0.12323 38.28688 -36.47300 -14.90303 -13.40600 -0.39765 3.54452 -0.14157 -0.19675 -0.31431 3.26599 -0.12474 0.36358 0.04476 4.21482 0.39548 0.74303 -0.06231 1.06099 0.54942 0.01559 -14.33337 -14.16197 0.58916 0.18795 -2.88509 0.04272 -0.01047 -0.00759 0.04397 35.79102 -34.09539 -13.93153 -12.53208 -0.37173 3.31346 -0.13234 -0.18392 -0.29382 3.05309 -0.11661 0.33988 0.04185 3.94007 0.36970 0.69459 -0.05825 0.99182 0.51360 0.01457 -13.39900 -13.23878 0.55075 0.17570 -2.69702 0.03994 -0.00979 -0.00710 0.04110 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 0.235723 0.198316 0.013634 0.068182 0.009489 0.002819 0.001170 0.004766 0.008732 -0.003365 -0.001494 0.000049 -0.001658 -0.004978 -0.001789 -0.002799 -0.001730 0.000105 0.009247 0.001272 -0.006022 0.000379 0.000314 -0.000216 0.013003 0.002405 0.001390 0.001815 0.001491 -0.123507 -0.074552 0.013981 -0.056832 0.018479 -0.004208 -0.001183 -0.002395 -0.004099 0.002385 0.002158 0.001145 -0.000599 -0.004552 -0.001340 -0.001811 -0.003453 0.001782 -0.004867 -0.001554 -0.014249 0.030311 0.002558 0.001591 -0.007600 -0.001406 -0.001378 -0.000703 -0.000865 -0.112216 -0.123764 -0.027615 -0.011350 -0.027967 0.001388 0.000013 -0.002370 -0.004633 0.000980 -0.000664 -0.001193 0.002257 0.009531 0.003128 0.004610 0.005183 -0.001888 -0.004380 0.000282 0.020271 -0.030690 -0.002871 -0.001376 -0.005403 -0.000998 -0.000012 -0.001112 -0.000625 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 0.157889 0.152916 -0.046726 -0.071384 0.047119 0.000740 0.002319 0.000469 0.005558 -0.004759 -0.000172 -0.002049 -0.000833 -0.001463 -0.000470 -0.003950 0.000312 0.004672 0.005046 0.001266 0.014036 -0.009919 0.005394 0.001961 0.004702 -0.001071 -0.000830 -0.001310 -0.000167 0.163108 0.146923 0.011203 -0.111931 -0.020580 -0.007331 -0.003304 -0.000902 -0.003676 -0.004792 -0.000283 -0.000918 -0.001502 0.001772 0.000947 0.003541 0.003597 0.003739 -0.000820 0.002208 0.004024 0.010083 -0.000488 0.000748 0.006091 0.001865 0.002109 0.000849 0.000934 0.066283 0.045893 -0.009974 0.054674 -0.026203 0.005316 -0.002022 0.000536 0.001506 0.007864 0.002389 0.001996 0.002386 -0.002130 -0.002229 -0.005748 0.000272 0.002425 0.000478 0.000891 -0.024863 0.005158 -0.000750 0.001222 0.001509 -0.000520 -0.000680 -0.000319 -0.000090 -0.1542 0.8784 -0.4523 -0.4571 0.3424 0.8208 0.8759 0.3333 0.3488 -0.1853 -0.1754 0.3608 -31.734 -30.032 61.766 -11.324 -10.716 22.04 -10.585 -10.018 20.603 1 B 11 -0.4293 0.2347 0.8721 -0.2502 0.897 -0.3645 0.8678 0.3747 0.3264 -0.1837 -0.1359 0.3196 -39.721 -29.37 69.091 -14.174 -10.48 24.653 -13.25 -9.797 23.046 2 P 31 0.7116 0.6476 -0.2724 0.0846 0.306 0.9483 -0.6974 0.6979 -0.163 -0.0332 -0.0298 0.063 2.4 2.159 -4.559 0.857 0.77 -1.627 0.801 0.72 -1.521 3 O 17 0.1881 -0.6817 0.7071 0.6201 0.6407 0.4527 0.7616 -0.3533 -0.5432 -0.0938 -0.0873 0.1811 6.79 6.316 -13.107 2.423 2.254 -4.677 2.265 2.107 -4.372 4 O 17 -0.049 0.4423 0.8955 0.7724 -0.5517 0.3147 0.6332 0.7071 -0.3147 -0.0398 -0.0325 0.0723 2.879 2.355 -5.234 1.027 0.84 -1.868 0.96 0.786 -1.746 5 O 17 -0.4066 0.68 -0.6102 0.6137 0.6981 0.369 -0.6768 0.2244 0.7011 -0.0094 -7.0E-4 0.0102 -1.264 -0.1 1.364 -0.451 -0.036 0.487 -0.422 -0.033 0.455 6 C 13 0.5116 0.284 0.8109 -0.51 0.8599 0.0206 0.6915 0.4241 -0.5848 -0.0028 -0.0026 0.0054 -1.483 -1.391 2.874 -0.529 -0.496 1.025 -0.495 -0.464 0.959 7 H 1 0.124 -0.6862 0.7168 0.0422 0.7253 0.6871 0.9914 0.055 -0.1189 -0.003 -0.0019 0.0049 -1.622 -0.993 2.614 -0.579 -0.354 0.933 -0.541 -0.331 0.872 8 H 1 -0.3591 0.6886 -0.6299 -0.0727 0.6523 0.7545 0.9305 0.3168 -0.1841 -0.0084 -0.003 0.0114 -4.469 -1.588 6.057 -1.595 -0.567 2.161 -1.491 -0.53 2.02 9 H 1 0.6669 -0.26 0.6983 0.6334 0.6913 -0.3476 -0.3924 0.6741 0.6258 -0.0065 -0.0059 0.0125 -0.876 -0.796 1.671 -0.312 -0.284 0.596 -0.292 -0.265 0.558 10 C 13 0.2734 -0.4645 0.8423 0.9602 0.1841 -0.2102 -0.0575 0.8662 0.4963 -0.0021 -0.0015 0.0035 -1.106 -0.782 1.888 -0.395 -0.279 0.674 -0.369 -0.261 0.63 11 H 1 -0.1622 -0.5566 0.8148 0.835 0.3626 0.4139 -0.5258 0.7475 0.406 -0.0024 -0.0013 0.0037 -1.267 -0.692 1.958 -0.452 -0.247 0.699 -0.423 -0.231 0.653 12 H 1 0.956 0.0764 0.2832 0.0699 0.8783 -0.4731 -0.2849 0.472 0.8343 -0.0022 -0.002 0.0041 -1.158 -1.041 2.199 -0.413 -0.371 0.784 -0.386 -0.347 0.733 13 H 1 0.7538 0.657 0.004 -0.644 0.7377 0.2026 0.1301 -0.1553 0.9793 -0.0062 -0.0039 0.0101 -0.838 -0.518 1.356 -0.299 -0.185 0.484 -0.28 -0.173 0.452 14 C 13 0.2245 0.9141 0.3376 0.9591 -0.146 -0.2426 0.1725 -0.3782 0.9095 -0.0023 -0.002 0.0042 -1.215 -1.044 2.259 -0.434 -0.373 0.806 -0.405 -0.348 0.754 15 H 1 0.6214 0.759 0.1944 0.6901 -0.4127 -0.5946 0.3711 -0.5036 0.7802 -0.0065 -0.0035 0.01 -3.477 -1.861 5.338 -1.241 -0.664 1.905 -1.16 -0.621 1.781 16 H 1 -0.4756 0.8634 0.1686 0.7874 0.5032 -0.356 0.3922 0.0366 0.9192 -0.0036 -0.0032 0.0067 -1.906 -1.685 3.59 -0.68 -0.601 1.281 -0.636 -0.562 1.198 17 H 1 0.7121 -0.2565 -0.6536 -0.3299 0.6996 -0.6339 0.6198 0.667 0.4135 -0.005 -0.0026 0.0076 -0.672 -0.351 1.024 -0.24 -0.125 0.365 -0.224 -0.117 0.341 18 C 13 -0.302 0.907 -0.2935 -0.0513 0.292 0.955 0.9519 0.3035 -0.0416 -0.0067 -0.0042 0.0109 -0.899 -0.562 1.462 -0.321 -0.201 0.522 -0.3 -0.188 0.488 19 C 13 -0.3262 0.9439 -0.0519 -0.5753 -0.1546 0.8032 0.7501 0.2919 0.5934 -0.002 -0.0015 0.0035 -1.089 -0.785 1.873 -0.388 -0.28 0.668 -0.363 -0.262 0.625 20 H 1 -0.4506 0.7999 0.3964 0.889 0.3618 0.2806 -0.081 -0.4788 0.8742 -0.0345 0.001 0.0335 -18.395 0.512 17.883 -6.564 0.183 6.381 -6.136 0.171 5.965 21 H 1 -0.3064 -0.1218 0.9441 0.9103 0.2526 0.328 -0.2784 0.9599 0.0335 -0.0346 0.0013 0.0334 -18.476 0.672 17.803 -6.593 0.24 6.353 -6.163 0.224 5.939 22 H 1 0.7689 -0.634 -0.0827 0.1207 0.0169 0.9925 0.6279 0.7731 -0.0895 -0.0041 -0.0029 0.007 -2.178 -1.571 3.748 -0.777 -0.56 1.337 -0.726 -0.524 1.25 23 H 1 -0.0903 -0.2896 0.9529 0.853 -0.5163 -0.0761 0.514 0.806 0.2936 -0.0018 -0.0015 0.0033 -0.97 -0.784 1.754 -0.346 -0.28 0.626 -0.324 -0.262 0.585 24 H 1 -0.1786 0.9767 -0.1191 -0.3007 0.0611 0.9518 0.9368 0.2058 0.2828 -0.0086 -0.0072 0.0159 0.625 0.523 -1.149 0.223 0.187 -0.41 0.209 0.175 -0.383 25 O 17 -0.3275 0.277 0.9033 0.3215 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0.000056137 0.000039815 0.000002868 -0.000192438 0.000076929 0.000057996 -0.000163063 0.000092226 0.000135103 -0.003188897 0.000390812 -0.001388711 -0.000262641 -0.000038163 0.000299786 -0.000493460 -0.000901730 -0.001718848 -0.000131960 0.000728481 -0.000359089 0.003890548 -0.006673330 0.000447944 0.008325412 -0.038759765 -0.006404317 0.001753926 0.001489181 0.001874179 -0.000059151 0.000298722 0.000166928 0.000059393 0.000096907 -0.000139269 -0.000253793 -0.000586662 0.000615659 0.001977922 -0.001211754 0.002441737 -0.011986730 0.045216528 0.012282424 -0.012694012 0.005483262 -0.033424993 -0.014037643 0.000311140 0.019470410 0.006048494 -0.018350479 -0.003051553 0.018247803 0.013192874 0.007093638 0.045216528 0.008965403 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7525 0.7527 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7525 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7527 0.7527 0.7527 0.7527 0.7527 0.7527 0.7527 0.7527 0.7526 0.7526 0.7526 0.7526 0.7526 0.7527 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 0.7526 open 1 1 1 -905.206870671084 -905.206876787652 -0.000006116568 -905.206877135178 -0.000000347527 -905.206877141989 -0.000000006811 -905.206877146462 -0.000000004473 -905.206877146560 -0.000000000098 -905.206877146577 -0.000000000017 -905.206877147 7 0.7526 8.986665983375e+02 -3.978562513030e+03 1.248811781512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572712322 LenY= 1572639520 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. 0.7526 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B P O O O C H H H C H H H C H H H C C H H H H H O C H H H 11 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 1 1 17 13 1 1 1 0.07331 -0.05793 0.08706 0.04879 0.00216 0.00954 -0.00008 -0.00010 -0.00015 0.00960 0.00003 0.00010 -0.00002 0.00631 0.00028 0.00006 0.00045 0.00008 -0.00009 0.00001 -0.00909 -0.00910 -0.00001 -0.00001 0.00158 0.01154 0.00087 0.00046 0.00048 105.15052 -104.91073 -52.77347 -29.57525 -1.30798 10.72351 -0.36792 -0.46054 -0.66008 10.79026 0.12249 0.45069 -0.08611 7.09841 1.24264 0.26257 2.00687 0.09333 -0.09875 0.02839 -40.60936 -40.68512 -0.03623 -0.03793 -0.95909 12.97528 3.86677 2.07140 2.15328 37.52032 -37.43476 -18.83089 -10.55318 -0.46672 3.82641 -0.13128 -0.16433 -0.23553 3.85023 0.04371 0.16082 -0.03073 2.53289 0.44341 0.09369 0.71610 0.03330 -0.03524 0.01013 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-0.47008 -0.45936 -0.44467 -0.43382 -0.42988 -0.41578 -0.41336 -0.40310 -0.39378 -0.38650 -0.37507 -0.30618 0.00642 0.09647 0.12320 0.13565 0.15258 0.15975 0.16830 0.17088 0.17650 0.19131 0.19371 0.20275 0.20710 0.20942 0.21556 0.22213 0.22822 0.23273 0.24018 0.24667 0.25268 0.25915 0.26697 0.28245 0.29181 0.32643 0.33856 0.35760 0.37971 0.39071 0.40530 0.42075 0.43152 0.47178 0.48230 0.51469 0.52529 0.52772 0.53622 0.54668 0.55399 0.55564 0.56845 0.59022 0.60869 0.62364 0.63956 0.65110 0.66607 0.68118 0.69083 0.70544 0.70966 0.72623 0.72781 0.73232 0.73849 0.74170 0.74602 0.74795 0.75608 0.75718 0.75862 0.77035 0.77842 0.78185 0.78587 0.79493 0.80443 0.80589 0.82249 0.84376 0.84811 0.85385 0.89425 0.90629 0.91667 0.94902 0.98258 1.00561 1.04538 1.05375 1.08213 1.10071 1.10312 1.11790 1.13061 1.16056 1.17347 1.18916 1.20794 1.26174 1.28255 1.28902 1.32010 1.33126 1.35468 1.38312 1.39402 1.40631 1.41817 1.42014 1.44925 1.47115 1.48696 1.53603 1.57089 1.57925 1.59391 1.59752 1.60457 1.61206 1.61406 1.62861 1.62999 1.64853 1.65028 1.67191 1.70493 1.74553 1.76322 1.79841 1.80913 1.81695 1.83113 1.83670 1.84407 1.85029 1.86021 1.87969 1.88297 1.89563 1.90364 1.90924 1.92741 1.93410 1.95131 1.96524 1.96706 1.97594 1.98944 1.99370 1.99779 2.01586 2.01946 2.03675 2.04678 2.08540 2.10863 2.17407 2.19220 2.25513 2.25706 2.26486 2.27599 2.35045 2.36832 2.39466 2.40455 2.41192 2.41706 2.42324 2.44506 2.45828 2.46055 2.51095 2.51720 2.66154 2.68755 2.69657 2.73078 2.73462 2.74109 2.74635 2.75840 2.77595 2.78390 2.83347 2.84069 2.85422 2.86639 2.91112 2.91671 2.92502 2.93235 2.96757 3.01161 3.02664 3.03890 3.05658 3.07188 3.09007 3.09122 3.10750 3.16151 3.17536 3.19928 3.24628 3.31252 3.34136 3.39761 3.42496 3.47259 3.51239 3.71085 2-A. -1.17200762e-01 9.34161330e-01 2.52494125e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2979 2.3744 0.6418 2.4776 -77.3519 -83.3268 -79.2582 -2.3060 -5.7809 -3.7566 2.6271 -3.3478 0.7208 -2.3060 -5.7809 -3.7566 -55.5252 42.9912 16.4165 14.1049 6.8948 -7.8023 10.4479 4.8340 1.6518 6.4257 -2133.7047 -824.5682 -588.3512 -59.3297 -68.7746 -58.3246 -39.4380 -8.0894 -26.8469 -504.5784 -462.0198 -234.5278 -1.3044 -18.0821 -16.6754 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -905.2068771 0.752615 0. 0.750004 8.244E-9 2.942E-6 3.7983327,-4.2313942,0.4330616,2.1152137,-1.6809376,-3.2865413 C01 [X(C6H17B1O4P1)] -0.5949652 0.7669119 -0.0894948 0.000004426 -0.000001573 0.000004070 0.000003182 0.000003783 -0.000011165 -0.000005006 -0.000001998 0.000011437 -0.000005523 0.000005314 0.000003105 0.000006773 -0.000002921 0.000001312 0.000002036 -0.000001037 -0.000003688 -0.000000876 0.000000928 -0.000001621 0.000000871 -0.000002232 -0.000002028 -0.000000055 -0.000000235 0.000001371 0.000005262 -0.000002288 -0.000004174 0.000001342 -0.000001347 -0.000002139 -0.000000276 -0.000000704 -0.000000137 0.000001866 0.000000130 -0.000000616 -0.000005104 0.000001885 -0.000004903 -0.000001242 0.000000589 0.000000109 0.000000850 0.000001610 0.000002615 -0.000001265 0.000001474 0.000000457 0.000001031 -0.000003354 -0.000001102 0.000002204 -0.000000245 -0.000000982 -0.000001157 -0.000001179 -0.000001172 0.000000044 0.000000471 -0.000000103 -0.000001350 0.000001102 0.000001500 -0.000001408 0.000001586 0.000000958 -0.000000935 0.000001096 -0.000000375 -0.000004891 0.000000363 0.000002448 0.000002209 0.000003648 -0.000000189 -0.000000750 -0.000001977 0.000003029 -0.000000725 -0.000000590 0.000002492 -0.000001535 -0.000002298 -0.000000510 177.846561 AuxInfo=1/0/N:6,10,14,1,4,3,5,2;18,26,19,25/E:(1,2,3)(5,6,7);/CRV:8.4;1.3,3.3/rA:29nBP4OOOCHHHCHHHCHHHC3C3HHHHHOCHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s1;s1;s18;s18;s19;s25;s26;s26;s26;/rC:-.0606,-2.1857,.036;-1.0806,-.6696,-.0893;-.3937,.5096,-.9428;-2.511,-.7007,-.8556;-1.5618,-.0449,1.3172;-3.53,-1.5865,-.4328;-3.9627,-1.2555,.524;-4.3083,-1.5806,-1.206;-3.1424,-2.6129,-.3192;-1.0705,1.7244,-1.237;-.3412,2.386,-1.7201;-1.9149,1.5411,-1.9161;-1.431,2.2011,-.3134;-.7403,-.0499,2.4801;-.7943,-1.0293,2.9785;.3064,.1805,2.2339;-1.1382,.7213,3.1518;1.2155,3.0393,1.4413;1.7752,2.1154,.6582;1.965,2.3021,-.407;.4485,-2.5942,-.9775;.0261,-2.6961,1.1254;1.0346,2.852,2.5017;.9427,4.0079,1.023;2.1335,.8978,1.1027;2.7498,.0422,.1649;3.7488,.4183,-.1157;2.8542,-.9386,.6439;2.1241,-.0739,-.7342; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 81 C1[X(C6H17BO4P)] 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 0 177.846561 AuxInfo=1/0/N:6,10,14,1,4,3,5,2;18,26,19,25/E:(1,2,3)(5,6,7);/CRV:8.4;1.3,3.3/rA:29nBP4OOOCHHHCHHHCHHHC3C3HHHHHOCHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s1;s1;s18;s18;s19;s25;s26;s26;s26;/rC:-.0606,-2.1857,.036;-1.0806,-.6696,-.0893;-.3937,.5096,-.9428;-2.511,-.7007,-.8556;-1.5618,-.0449,1.3172;-3.53,-1.5865,-.4328;-3.9627,-1.2555,.524;-4.3083,-1.5806,-1.206;-3.1424,-2.6129,-.3192;-1.0705,1.7244,-1.237;-.3412,2.386,-1.7201;-1.9149,1.5411,-1.9161;-1.431,2.2011,-.3134;-.7403,-.0499,2.4801;-.7943,-1.0293,2.9785;.3064,.1805,2.2339;-1.1382,.7213,3.1518;1.2155,3.0393,1.4413;1.7752,2.1154,.6582;1.965,2.3021,-.407;.4485,-2.5942,-.9775;.0261,-2.6961,1.1254;1.0346,2.852,2.5017;.9427,4.0079,1.023;2.1335,.8978,1.1027;2.7498,.0422,.1649;3.7488,.4183,-.1157;2.8542,-.9386,.6439;2.1241,-.0739,-.7342; 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 11 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 1 1 16 12 1 1 1 11.0093053 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 0 0 1 1 1 2.7500000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "103_OMe_a.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 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 16 18 18 18 19 19 25 26 26 26 2 21 22 3 4 5 10 6 14 7 8 9 11 12 13 15 16 17 27 19 23 24 20 25 26 27 28 29 1.8315 1.2055 1.2062 1.6097 1.623 1.6125 1.4213 1.4148 1.4238 1.101 1.0971 1.1029 1.0969 1.099 1.1001 1.1002 1.0996 1.0974 4.1747 1.3342 1.0918 1.0898 1.0979 1.3448 1.4112 1.1037 1.0965 1.1015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 21 1 1 1 3 3 4 2 2 2 4 4 4 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 14 19 19 23 18 18 20 19 25 25 25 27 27 28 16 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 16 18 18 18 19 19 19 25 26 26 26 26 26 26 27 21 22 22 3 4 5 4 5 5 10 6 14 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 27 23 24 24 20 25 25 26 27 28 29 28 29 29 26 117.2715 116.8794 125.8411 113.894 120.4806 115.2922 98.0361 107.8167 98.9904 122.1854 120.3748 122.6077 110.7637 107.275 111.119 109.3924 109.1674 109.0796 106.8636 110.5636 110.6481 109.8306 109.0433 109.8347 110.1724 111.443 106.75 109.5531 109.2972 109.568 157.3418 121.3808 119.677 118.9374 121.6168 123.0055 115.375 116.4693 110.959 107.0795 110.989 109.2514 110.0283 108.4416 24.6477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 21 21 21 22 22 22 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 5 15 17 14 23 23 24 24 18 20 19 19 19 25 28 29 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 14 14 14 16 18 18 18 18 19 19 25 25 25 26 26 26 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 6 6 6 14 14 14 16 16 16 27 19 19 19 19 25 25 26 26 26 27 27 27 3 4 5 3 4 5 10 10 10 6 6 6 14 14 14 11 12 13 7 8 9 15 16 17 27 27 27 26 20 25 20 25 26 26 27 28 29 16 16 16 -46.1214 69.866 -171.5348 134.8477 -109.1649 9.4343 175.1539 46.6299 -55.5595 57.9945 -178.1045 -68.5206 36.7389 -91.7544 166.7372 173.4967 -67.0098 54.9041 72.0225 -168.6513 -49.5018 -81.2042 40.623 160.2258 -26.2843 95.9008 -144.2029 -19.8646 -179.5789 1.0526 -0.3912 -179.7597 -178.2141 2.3811 68.1692 -172.6838 -54.4985 15.9042 -101.9298 139.1264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00073 0.00100 0.00155 0.00188 0.00266 0.00492 0.00535 0.00564 0.00782 0.01039 0.01078 0.02714 0.03124 0.03878 0.04363 0.04740 0.04841 0.05460 0.06118 0.06899 0.07124 0.07616 0.08045 0.08233 0.08512 0.08546 0.08562 0.08673 0.09356 0.09609 0.10283 0.10574 0.10624 0.11541 0.12964 0.13139 0.13241 0.13722 0.14822 0.15345 0.15809 0.16279 0.17398 0.18361 0.18877 0.19106 0.19234 0.19390 0.21329 0.21530 0.22208 0.24261 0.24317 0.25147 0.31859 0.32293 0.33434 0.33518 0.33771 0.34106 0.34437 0.34643 0.34719 0.34963 0.35208 0.35239 0.35388 0.35414 0.35711 0.36751 0.36846 0.37331 0.38286 0.40349 0.41142 0.41771 0.43156 0.49229 0.65971 1.03522 Angle between quadratic step and forces= 78.44 degrees. 1 2 0.00077463 0.00000062 0.00000057 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.46101 2.27804 2.27946 3.04180 3.06701 3.04710 2.68591 2.67365 2.69067 2.08066 2.07321 2.08425 2.07283 2.07686 2.07889 2.07914 2.07797 2.07378 7.88895 2.52131 2.06326 2.05934 2.07481 2.54136 2.66671 2.08573 2.07200 2.08159 2.04677 2.03993 2.19634 1.98783 2.10278 2.01223 1.71105 1.88176 1.72771 2.13254 2.10094 2.13991 1.93319 1.87230 1.93939 1.90926 1.90533 1.90380 1.86512 1.92970 1.93117 1.91691 1.90316 1.91698 1.92287 1.94505 1.86314 1.91206 1.90760 1.91232 2.74613 2.11849 2.08876 2.07585 2.12261 2.14685 2.01367 2.03277 1.93660 1.86889 1.93712 1.90680 1.92036 1.89266 0.43018 -0.80497 1.21939 -2.99385 2.35354 -1.90529 0.16466 3.05701 0.81384 -0.96970 1.01220 -3.10851 -1.19591 0.64121 -1.60142 2.91011 3.02809 -1.16954 0.95826 1.25703 -2.94352 -0.86397 -1.41728 0.70901 2.79647 -0.45875 1.67379 -2.51682 -0.34670 -3.13424 0.01837 -0.00683 -3.13740 -3.11042 0.04156 1.18978 -3.01390 -0.95118 0.27758 -1.77901 2.42821 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00002 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 0.00001 -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 0.00001 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 -0.00001 -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 0.00002 0.00000 -0.00000 -0.00004 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00013 -0.00001 0.00010 -0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00024 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00026 0.00005 0.00004 0.00006 0.00008 0.00008 0.00009 0.00002 0.00001 -0.00001 -0.00018 -0.00021 -0.00018 -0.00034 -0.00030 -0.00033 0.00122 0.00121 0.00123 0.00188 0.00192 0.00191 0.00025 0.00026 0.00027 0.00012 0.00012 0.00011 0.00039 -0.00001 0.00007 0.00002 0.00009 0.00044 0.00051 0.00019 0.00019 0.00017 0.00044 0.00045 0.00046 0.00002 0.00000 -0.00000 -0.00004 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00013 -0.00001 0.00010 -0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00024 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00026 0.00005 0.00004 0.00006 0.00008 0.00008 0.00009 0.00002 0.00001 -0.00001 -0.00018 -0.00021 -0.00018 -0.00034 -0.00030 -0.00033 0.00122 0.00121 0.00123 0.00188 0.00192 0.00191 0.00025 0.00026 0.00027 0.00012 0.00012 0.00011 0.00039 -0.00001 0.00007 0.00002 0.00009 0.00044 0.00051 0.00019 0.00019 0.00017 0.00044 0.00045 0.00046 3.46103 2.27804 2.27946 3.04176 3.06702 3.04708 2.68589 2.67365 2.69065 2.08066 2.07321 2.08426 2.07284 2.07686 2.07889 2.07915 2.07797 2.07378 7.88898 2.52131 2.06327 2.05934 2.07481 2.54136 2.66671 2.08573 2.07200 2.08159 2.04675 2.03993 2.19637 1.98779 2.10280 2.01221 1.71107 1.88178 1.72772 2.13266 2.10092 2.14001 1.93316 1.87234 1.93941 1.90928 1.90532 1.90376 1.86511 1.92973 1.93114 1.91689 1.90318 1.91699 1.92287 1.94506 1.86314 1.91206 1.90759 1.91232 2.74590 2.11850 2.08876 2.07583 2.12263 2.14683 2.01368 2.03278 1.93660 1.86888 1.93713 1.90680 1.92037 1.89264 0.43045 -0.80493 1.21944 -2.99379 2.35361 -1.90521 0.16475 3.05703 0.81386 -0.96970 1.01201 -3.10872 -1.19609 0.64087 -1.60172 2.90979 3.02931 -1.16833 0.95948 1.25891 -2.94160 -0.86206 -1.41703 0.70926 2.79673 -0.45863 1.67391 -2.51671 -0.34632 -3.13425 0.01844 -0.00681 -3.13730 -3.10998 0.04207 1.18997 -3.01371 -0.95101 0.27802 -1.77856 2.42867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003334 0.000775 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.926164e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 269 A 257 A 257 431 269 53 52 925.8972302481 29 29 29 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 -0.0199742140 0.000000 1.831489 0.000000 2.886785 1.609651 0.000000 3.000671 1.622992 2.440389 0.000000 2.911662 1.612454 2.603705 2.460085 0.000000 3.551771 2.637820 3.806616 1.414835 3.051700 0.000000 4.040946 3.004284 4.243222 2.078116 2.803396 1.101040 0.000000 4.466664 3.534785 4.445493 2.031564 4.033366 1.097094 1.793896 0.000000 3.131492 2.842566 4.206495 2.083921 3.430857 1.102936 1.796159 1.791969 0.000000 4.234195 2.654883 1.421321 2.846309 3.145639 4.202098 4.510577 4.626758 4.893543 0.000000 4.905402 3.541673 2.031717 3.870859 4.077291 5.254223 5.604663 5.633503 5.899043 1.096896 0.000000 4.597565 2.986730 2.079750 2.550637 3.618564 3.819764 4.238928 3.997173 4.616526 1.099028 1.796932 0.000000 4.609048 2.900685 2.081613 3.143398 2.778496 4.331974 4.365628 4.834948 5.109133 1.100101 1.789092 1.799599 0.000000 3.316176 2.664913 3.485594 3.832215 1.423843 4.316095 3.957732 5.353599 4.491692 4.132018 4.871860 4.820550 3.653421 0.000000 3.245637 3.102108 4.231499 4.213745 2.078049 4.408161 4.014301 5.492044 4.347045 5.042741 5.826421 5.640940 4.655882 1.100235 0.000000 3.250291 2.836172 3.269539 4.273074 2.093137 4.995140 4.817746 6.019098 5.120132 4.040572 4.573639 4.899796 3.686427 1.099613 1.797075 0.000000 4.395424 3.527415 4.167080 4.468300 2.032790 4.888328 4.334794 5.859878 5.213566 4.502404 5.209803 5.192178 3.779238 1.097397 1.792430 1.794922 0.000000 5.559128 4.622893 3.830486 5.757613 4.152189 6.886935 6.789696 7.672254 7.351054 3.758702 3.583942 4.828678 3.284067 3.800957 4.791200 3.102821 3.720028 0.000000 4.717708 4.058423 3.137767 5.347266 4.029428 6.560428 6.656121 7.358260 6.891663 3.441251 3.195064 4.535789 3.351187 3.786218 4.677105 2.895553 4.080356 1.334220 0.000000 4.943648 4.267082 3.010559 5.408575 4.573748 6.731789 6.975725 7.420774 7.088784 3.199507 2.655143 4.232047 3.398753 4.602798 5.493055 3.771826 4.979322 2.126387 1.097942 0.000000 1.205487 2.613588 3.216249 3.515429 3.975613 4.140053 4.848157 4.868893 3.650789 4.585253 5.096845 4.854601 5.193079 4.454368 4.432111 4.246457 5.528192 6.178652 5.159112 5.157476 0.000000 1.206239 2.609022 3.838051 3.787173 3.096307 4.037933 4.283365 5.046452 3.483319 5.130692 5.836128 5.565282 5.308079 3.069983 2.623999 3.095526 4.140092 5.865985 5.140889 5.575860 2.147343 0.000000 5.714671 4.856892 4.403524 6.038579 4.066482 7.010507 6.764297 7.870276 7.434387 4.436251 4.464686 5.471272 3.798309 3.401749 4.317033 2.781914 3.111880 1.091831 2.118811 3.102935 6.489191 5.804575 0.000000 6.351461 5.216348 4.229411 6.134169 4.773251 7.309007 7.212144 7.985748 7.894576 3.791396 3.435591 4.784254 3.268734 4.628337 5.675791 4.064521 4.434389 1.089756 2.099396 2.449386 6.916214 6.767175 1.879114 0.000000 3.931891 3.769348 3.274306 5.287812 3.819606 6.372143 6.491107 7.277947 6.494758 4.052454 4.038173 5.090789 4.050779 3.324715 3.975449 2.265493 3.864420 2.354462 1.344831 2.068711 4.400076 4.166291 2.642639 3.331204 0.000000 3.588677 3.904296 3.365594 5.410118 4.463745 6.515054 6.846206 7.370870 6.480941 4.403394 4.312935 5.323270 4.729551 4.189165 4.650271 3.204719 4.949662 3.600884 2.343436 2.459764 3.681313 3.979903 4.037010 4.441722 1.411162 0.000000 4.616865 4.950510 4.225238 6.401911 5.519960 7.556494 7.916933 8.372630 7.531187 5.117489 4.813950 6.048120 5.481564 5.206657 5.684153 4.174653 5.886540 3.963866 2.715626 2.610695 4.550843 5.009864 4.487842 4.696414 2.079385 1.103723 0.000000 3.228165 4.011574 3.894066 5.575859 4.555545 6.506689 6.825302 7.425330 6.300054 5.102181 5.181915 5.953731 5.397845 4.133006 4.332482 3.205016 4.998429 4.375554 3.239106 3.520995 3.340296 3.364389 4.596874 5.316542 2.025453 1.096456 1.794003 0.000000 3.134604 3.322793 2.592944 4.678852 4.218350 5.860684 6.326780 6.623327 5.861333 3.700284 3.619544 4.507651 4.241609 4.305419 4.818077 3.489749 5.135712 3.905205 2.617946 2.403731 3.036282 3.838727 4.496511 4.598304 2.078054 1.101528 1.806749 1.783174 0.000000 C6H17BO4P(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 0 177.846561 AuxInfo=1/0/N:6,10,14,1,4,3,5,2;18,26,19,25/E:(1,2,3)(5,6,7);/CRV:8.4;1.3,3.3/rA:29nBP4OOOCHHHCHHHCHHHC3C3HHHHHOCHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s1;s1;s18;s18;s19;s25;s26;s26;s26;/rC:-1.0396,-2.0461,-.7145;-1.1306,-.2844,-.2222;-.1413,.6765,-1.0522;-2.4997,.5605,-.436;-.8982,.0053,1.3469;-3.7075,.1289,.1613;-3.6851,.2931,1.2498;-4.5189,.7209,-.2798;-3.8905,-.94,-.0399;-.1404,2.088,-.8853;.6986,2.4776,-1.4748;-1.0835,2.5202,-1.2482;.0096,2.3536,.1716;.0351,-.7288,2.1327;-.4049,-1.6866,2.4481;.9667,-.9162,1.5795;.2505,-.1192,3.0194;3.0191,1.3396,1.0082;2.8345,.5661,-.0632;2.854,.978,-1.0807;-1.0511,-2.2911,-1.8948;-.9916,-2.8592,.1752;3.0057,.9248,2.018;3.2005,2.4064,.8787;2.6014,-.7558,.0191;2.4649,-1.4477,-1.2032;3.4246,-1.4808,-1.7474;2.1511,-2.47,-.9612;1.6893,-.9852,-1.834; 1.1906221 0.5007350 0.4805691 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= 268 268 268 268 268 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -905.206877146578 -905.206877147 1 0.7526 8.986665970498e+02 -3.978562510266e+03 1.248811780035e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572712322 LenY= 1572639520 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. 0.7526 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8748 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= 87 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= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.39D-14 1.11D-09 XBig12= 9.75D+01 2.74D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.39D-14 1.11D-09 XBig12= 6.68D+00 3.49D-01. 87 vectors produced by pass 2 Test12= 2.39D-14 1.11D-09 XBig12= 1.61D-01 6.38D-02. 87 vectors produced by pass 3 Test12= 2.39D-14 1.11D-09 XBig12= 1.85D-03 8.00D-03. 87 vectors produced by pass 4 Test12= 2.39D-14 1.11D-09 XBig12= 1.86D-05 4.81D-04. 87 vectors produced by pass 5 Test12= 2.39D-14 1.11D-09 XBig12= 1.84D-07 3.97D-05. 86 vectors produced by pass 6 Test12= 2.39D-14 1.11D-09 XBig12= 1.76D-09 3.79D-06. 39 vectors produced by pass 7 Test12= 2.39D-14 1.11D-09 XBig12= 1.41D-11 3.16D-07. 5 vectors produced by pass 8 Test12= 2.39D-14 1.11D-09 XBig12= 1.11D-13 3.63D-08. 3 vectors produced by pass 9 Test12= 2.39D-14 1.11D-09 XBig12= 1.19D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 655 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.628 4.766 123.838 2.254 10.588 109.567 104.906 2.223 127.434 1.116 9.884 119.280 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 B P O O O C H H H C H H H C H H H C C H H H H H O C H H H 11 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 1 1 17 13 1 1 1 0.07331 -0.05793 0.08706 0.04879 0.00216 0.00954 -0.00008 -0.00010 -0.00015 0.00960 0.00003 0.00010 -0.00002 0.00631 0.00028 0.00006 0.00045 0.00008 -0.00009 0.00001 -0.00909 -0.00910 -0.00001 -0.00001 0.00158 0.01154 0.00087 0.00046 0.00048 105.15043 -104.91044 -52.77340 -29.57538 -1.30788 10.72346 -0.36792 -0.46054 -0.66007 10.79018 0.12250 0.45072 -0.08609 7.09854 1.24260 0.26250 2.00686 0.09341 -0.09883 0.02841 -40.60934 -40.68508 -0.03625 -0.03796 -0.95910 12.97522 3.86675 2.07141 2.15332 37.52029 -37.43465 -18.83086 -10.55323 -0.46668 3.82640 -0.13128 -0.16433 -0.23553 3.85020 0.04371 0.16083 -0.03072 2.53294 0.44339 0.09367 0.71610 0.03333 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0.000000884 0.000001618 0.000002614 -0.000001265 0.000001480 0.000000469 0.000000997 -0.000003303 -0.000001072 0.000002187 -0.000000192 -0.000000937 -0.000001144 -0.000001169 -0.000001240 0.000000099 0.000000492 -0.000000105 -0.000001387 0.000001077 0.000001498 -0.000001398 0.000001592 0.000000920 -0.000000929 0.000001053 -0.000000363 -0.000004861 0.000000274 0.000002466 0.000002211 0.000003668 -0.000000161 -0.000000744 -0.000001975 0.000003026 -0.000000724 -0.000000598 0.000002494 -0.000001544 -0.000002300 -0.000000529 177.846561 AuxInfo=1/0/N:6,10,14,1,4,3,5,2;18,26,19,25/E:(1,2,3)(5,6,7);/CRV:8.4;1.3,3.3/rA:29nBP4OOOCHHHCHHHCHHHC3C3HHHHHOCHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s1;s1;s18;s18;s19;s25;s26;s26;s26;/rC:-.0606,-2.1857,.036;-1.0806,-.6696,-.0893;-.3937,.5096,-.9428;-2.511,-.7007,-.8556;-1.5618,-.0449,1.3172;-3.53,-1.5865,-.4328;-3.9627,-1.2555,.524;-4.3083,-1.5806,-1.206;-3.1424,-2.6129,-.3192;-1.0705,1.7244,-1.237;-.3412,2.386,-1.7201;-1.9149,1.5411,-1.9161;-1.431,2.2011,-.3134;-.7403,-.0499,2.4801;-.7943,-1.0293,2.9785;.3064,.1805,2.2339;-1.1382,.7213,3.1518;1.2155,3.0393,1.4413;1.7752,2.1154,.6582;1.965,2.3021,-.407;.4485,-2.5942,-.9775;.0261,-2.6961,1.1254;1.0346,2.852,2.5017;.9427,4.0079,1.023;2.1335,.8978,1.1027;2.7498,.0422,.1649;3.7488,.4183,-.1157;2.8542,-.9386,.6439;2.1241,-.0739,-.7342; Gaussian 16 3-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C6H17BO4P)] 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 0 177.846561 AuxInfo=1/0/N:6,10,14,1,4,3,5,2;18,26,19,25/E:(1,2,3)(5,6,7);/CRV:8.4;1.3,3.3/rA:29nBP4OOOCHHHCHHHCHHHC3C3HHHHHOCHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s1;s1;s18;s18;s19;s25;s26;s26;s26;/rC:-.0606,-2.1857,.036;-1.0806,-.6696,-.0893;-.3937,.5096,-.9428;-2.511,-.7007,-.8556;-1.5618,-.0449,1.3172;-3.53,-1.5865,-.4328;-3.9627,-1.2555,.524;-4.3083,-1.5806,-1.206;-3.1424,-2.6129,-.3192;-1.0705,1.7244,-1.237;-.3412,2.386,-1.7201;-1.9149,1.5411,-1.9161;-1.431,2.2011,-.3134;-.7403,-.0499,2.4801;-.7943,-1.0293,2.9785;.3064,.1805,2.2339;-1.1382,.7213,3.1518;1.2155,3.0393,1.4413;1.7752,2.1154,.6582;1.965,2.3021,-.407;.4485,-2.5942,-.9775;.0261,-2.6961,1.1254;1.0346,2.852,2.5017;.9427,4.0079,1.023;2.1335,.8978,1.1027;2.7498,.0422,.1649;3.7488,.4183,-.1157;2.8542,-.9386,.6439;2.1241,-.0739,-.7342; chk=103_OMe_a.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 11 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 1 1 16 12 1 1 1 11.0093053 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 1 1 0 0 1 1 1 2.7500000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "103_OMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 699 A 621 A 621 919 699 53 52 925.8972302481 29 29 29 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 -0.0199742140 0.000000 1.831489 0.000000 2.886785 1.609651 0.000000 3.000671 1.622992 2.440389 0.000000 2.911662 1.612454 2.603705 2.460085 0.000000 3.551771 2.637820 3.806616 1.414835 3.051700 0.000000 4.040946 3.004284 4.243222 2.078116 2.803396 1.101040 0.000000 4.466664 3.534785 4.445493 2.031564 4.033366 1.097094 1.793896 0.000000 3.131492 2.842566 4.206495 2.083921 3.430857 1.102936 1.796159 1.791969 0.000000 4.234195 2.654883 1.421321 2.846309 3.145639 4.202098 4.510577 4.626758 4.893543 0.000000 4.905402 3.541673 2.031717 3.870859 4.077291 5.254223 5.604663 5.633503 5.899043 1.096896 0.000000 4.597565 2.986730 2.079750 2.550637 3.618564 3.819764 4.238928 3.997173 4.616526 1.099028 1.796932 0.000000 4.609048 2.900685 2.081613 3.143398 2.778496 4.331974 4.365628 4.834948 5.109133 1.100101 1.789092 1.799599 0.000000 3.316176 2.664913 3.485594 3.832215 1.423843 4.316095 3.957732 5.353599 4.491692 4.132018 4.871860 4.820550 3.653421 0.000000 3.245637 3.102108 4.231499 4.213745 2.078049 4.408161 4.014301 5.492044 4.347045 5.042741 5.826421 5.640940 4.655882 1.100235 0.000000 3.250291 2.836172 3.269539 4.273074 2.093137 4.995140 4.817746 6.019098 5.120132 4.040572 4.573639 4.899796 3.686427 1.099613 1.797075 0.000000 4.395424 3.527415 4.167080 4.468300 2.032790 4.888328 4.334794 5.859878 5.213566 4.502404 5.209803 5.192178 3.779238 1.097397 1.792430 1.794922 0.000000 5.559128 4.622893 3.830486 5.757613 4.152189 6.886935 6.789696 7.672254 7.351054 3.758702 3.583942 4.828678 3.284067 3.800957 4.791200 3.102821 3.720028 0.000000 4.717708 4.058423 3.137767 5.347266 4.029428 6.560428 6.656121 7.358260 6.891663 3.441251 3.195064 4.535789 3.351187 3.786218 4.677105 2.895553 4.080356 1.334220 0.000000 4.943648 4.267082 3.010559 5.408575 4.573748 6.731789 6.975725 7.420774 7.088784 3.199507 2.655143 4.232047 3.398753 4.602798 5.493055 3.771826 4.979322 2.126387 1.097942 0.000000 1.205487 2.613588 3.216249 3.515429 3.975613 4.140053 4.848157 4.868893 3.650789 4.585253 5.096845 4.854601 5.193079 4.454368 4.432111 4.246457 5.528192 6.178652 5.159112 5.157476 0.000000 1.206239 2.609022 3.838051 3.787173 3.096307 4.037933 4.283365 5.046452 3.483319 5.130692 5.836128 5.565282 5.308079 3.069983 2.623999 3.095526 4.140092 5.865985 5.140889 5.575860 2.147343 0.000000 5.714671 4.856892 4.403524 6.038579 4.066482 7.010507 6.764297 7.870276 7.434387 4.436251 4.464686 5.471272 3.798309 3.401749 4.317033 2.781914 3.111880 1.091831 2.118811 3.102935 6.489191 5.804575 0.000000 6.351461 5.216348 4.229411 6.134169 4.773251 7.309007 7.212144 7.985748 7.894576 3.791396 3.435591 4.784254 3.268734 4.628337 5.675791 4.064521 4.434389 1.089756 2.099396 2.449386 6.916214 6.767175 1.879114 0.000000 3.931891 3.769348 3.274306 5.287812 3.819606 6.372143 6.491107 7.277947 6.494758 4.052454 4.038173 5.090789 4.050779 3.324715 3.975449 2.265493 3.864420 2.354462 1.344831 2.068711 4.400076 4.166291 2.642639 3.331204 0.000000 3.588677 3.904296 3.365594 5.410118 4.463745 6.515054 6.846206 7.370870 6.480941 4.403394 4.312935 5.323270 4.729551 4.189165 4.650271 3.204719 4.949662 3.600884 2.343436 2.459764 3.681313 3.979903 4.037010 4.441722 1.411162 0.000000 4.616865 4.950510 4.225238 6.401911 5.519960 7.556494 7.916933 8.372630 7.531187 5.117489 4.813950 6.048120 5.481564 5.206657 5.684153 4.174653 5.886540 3.963866 2.715626 2.610695 4.550843 5.009864 4.487842 4.696414 2.079385 1.103723 0.000000 3.228165 4.011574 3.894066 5.575859 4.555545 6.506689 6.825302 7.425330 6.300054 5.102181 5.181915 5.953731 5.397845 4.133006 4.332482 3.205016 4.998429 4.375554 3.239106 3.520995 3.340296 3.364389 4.596874 5.316542 2.025453 1.096456 1.794003 0.000000 3.134604 3.322793 2.592944 4.678852 4.218350 5.860684 6.326780 6.623327 5.861333 3.700284 3.619544 4.507651 4.241609 4.305419 4.818077 3.489749 5.135712 3.905205 2.617946 2.403731 3.036282 3.838727 4.496511 4.598304 2.078054 1.101528 1.806749 1.783174 0.000000 C6H17BO4P(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 0 177.846561 AuxInfo=1/0/N:6,10,14,1,4,3,5,2;18,26,19,25/E:(1,2,3)(5,6,7);/CRV:8.4;1.3,3.3/rA:29nBP4OOOCHHHCHHHCHHHC3C3HHHHHOCHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s19;s1;s1;s18;s18;s19;s25;s26;s26;s26;/rC:-1.0396,-2.0461,-.7145;-1.1306,-.2844,-.2222;-.1413,.6765,-1.0522;-2.4997,.5605,-.436;-.8982,.0053,1.3469;-3.7075,.1289,.1613;-3.6851,.2931,1.2498;-4.5189,.7209,-.2798;-3.8905,-.94,-.0399;-.1404,2.088,-.8853;.6986,2.4776,-1.4748;-1.0835,2.5202,-1.2482;.0096,2.3536,.1716;.0351,-.7288,2.1327;-.4049,-1.6866,2.4481;.9667,-.9162,1.5795;.2505,-.1192,3.0194;3.0191,1.3396,1.0082;2.8345,.5661,-.0632;2.854,.978,-1.0807;-1.0511,-2.2911,-1.8948;-.9916,-2.8592,.1752;3.0057,.9248,2.018;3.2005,2.4064,.8787;2.6014,-.7558,.0191;2.4649,-1.4477,-1.2032;3.4246,-1.4808,-1.7474;2.1511,-2.47,-.9612;1.6893,-.9852,-1.834; 1.1906221 0.5007350 0.4805691 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= 693 693 693 693 693 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -905.644047611452 -905.730250749118 -0.086203137667 -905.997882086666 -0.267631337548 -905.998636212627 -0.000754125961 -905.998678810946 -0.000042598319 -905.998693934318 -0.000015123372 -905.998694967745 -0.000001033427 -905.998695193782 -0.000000226037 -905.998695247876 -0.000000054094 -905.998695261192 -0.000000013315 -905.998695262861 -0.000000001669 -905.998695263023 -0.000000000162 -905.998695263058 -0.000000000035 -905.998695263 13 0.7529 9.022966898141e+02 -3.983847899232e+03 1.249675258121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571871626 LenY= 1571382326 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. 0.7529 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 B P O O O C H H H C H H H C H H H C C H H H H H O C H H H 11 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 1 1 1 17 13 1 1 1 0.01657 -0.06794 0.07078 0.03470 0.00092 0.00828 -0.00011 -0.00012 -0.00024 0.00771 0.00003 0.00011 -0.00007 0.00568 0.00020 -0.00000 0.00051 0.00003 -0.00006 0.00001 -0.00950 -0.00954 -0.00001 -0.00001 0.00116 0.00923 0.00093 0.00044 0.00040 23.77240 -123.03752 -42.90675 -21.03780 -0.55809 9.31077 -0.50607 -0.55162 -1.06234 8.66427 0.14993 0.48053 -0.30172 6.38351 0.90944 -0.01694 2.27769 0.03917 -0.06618 0.04315 -42.46996 -42.66203 -0.03731 -0.04233 -0.70075 10.37619 4.13618 1.96472 1.80961 8.48258 -43.90285 -15.31020 -7.50681 -0.19914 3.32231 -0.18058 -0.19683 -0.37907 3.09163 0.05350 0.17146 -0.10766 2.27780 0.32451 -0.00605 0.81274 0.01398 -0.02361 0.01540 -15.15434 -15.22287 -0.01331 -0.01510 -0.25005 3.70248 1.47589 0.70106 0.64571 7.92962 -41.04090 -14.31215 -7.01745 -0.18616 3.10574 -0.16881 -0.18400 -0.35436 2.89009 0.05001 0.16029 -0.10064 2.12931 0.30336 -0.00565 0.75976 0.01307 -0.02207 0.01439 -14.16645 -14.23052 -0.01245 -0.01412 -0.23375 3.46113 1.37968 0.65536 0.60362 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 0.367428 0.359861 -0.026565 -0.051010 0.042192 -0.000739 0.000337 0.002990 0.008875 -0.007248 -0.000600 -0.001100 -0.001984 -0.004008 -0.003079 0.000500 -0.001241 0.001373 0.001643 0.001442 0.002915 0.004147 0.000575 0.000335 0.007557 0.011232 0.002999 0.007136 0.006599 -0.179065 -0.189815 0.025048 0.138376 -0.033406 0.008966 -0.000718 0.000091 -0.001071 0.014822 0.002292 0.003472 0.003277 -0.004930 -0.003744 -0.004660 -0.001491 -0.000301 -0.000101 0.000096 -0.028864 0.002452 -0.000345 0.000281 -0.003738 -0.004561 -0.001890 -0.001978 -0.004242 -0.188363 -0.170046 0.001518 -0.087366 -0.008786 -0.008227 0.000381 -0.003081 -0.007803 -0.007574 -0.001692 -0.002373 -0.001293 0.008938 0.006823 0.004160 0.002732 -0.001072 -0.001542 -0.001538 0.025949 -0.006599 -0.000231 -0.000617 -0.003819 -0.006671 -0.001109 -0.005158 -0.002357 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 0.025916 0.027647 -0.017968 -0.081274 0.002052 -0.003701 -0.002615 -0.002956 -0.005048 0.002973 0.001775 -0.000295 0.001361 0.000151 0.000085 0.001139 0.000617 0.001162 0.002311 0.001956 0.001705 0.000096 0.000937 0.000967 0.002551 0.004230 0.000126 -0.002647 0.002123 -0.007632 -0.018048 0.013676 -0.001964 -0.039602 -0.002693 -0.003224 0.000018 -0.003644 -0.000156 -0.000921 0.000153 0.000443 0.000703 0.001498 0.006078 0.001691 0.000714 0.000538 -0.000458 0.000187 0.000402 0.001003 0.000359 -0.000191 0.000553 -0.001719 -0.001975 -0.005361 0.003701 -0.025802 -0.044278 0.005426 -0.005841 0.004594 0.002444 0.000033 0.001995 0.000105 -0.001138 -0.001241 0.001685 0.002644 -0.000780 0.003108 0.001830 0.000569 0.000408 -0.000268 0.018785 -0.032639 0.000640 0.000339 0.000053 -0.000132 0.000166 -0.000563 -0.002641 0.0303 -0.3801 0.9245 -0.0385 0.9237 0.3811 0.9988 0.0472 -0.0134 -0.1901 -0.1786 0.3688 -32.554 -30.582 63.136 -11.616 -10.912 22.528 -10.859 -10.201 21.06 1 B 11 -0.0228 0.8307 0.5562 0.059 -0.5542 0.8303 0.998 0.0517 -0.0364 -0.2078 -0.1541 0.362 -44.933 -33.315 78.248 -16.033 -11.888 27.921 -14.988 -11.113 26.101 2 P 31 0.2488 0.6378 0.7289 0.9383 0.0279 -0.3447 -0.2402 0.7697 -0.5915 -0.0326 -0.0321 0.0647 2.356 2.324 -4.681 0.841 0.829 -1.67 0.786 0.775 -1.561 3 O 17 0.0016 -0.0235 0.9997 0.9378 0.3471 0.0067 -0.3472 0.9375 0.0225 -0.0875 -0.0811 0.1686 6.331 5.869 -12.2 2.259 2.094 -4.353 2.112 1.958 -4.069 4 O 17 0.237 0.8248 0.5134 0.4204 -0.5634 0.7112 0.8759 0.0472 -0.4802 -0.0365 -0.0276 0.064 2.638 1.995 -4.632 0.941 0.712 -1.653 0.88 0.665 -1.545 5 O 17 0.2069 -0.1945 0.9588 0.9215 0.3679 -0.1242 -0.3286 0.9093 0.2554 -0.0097 -0.0019 0.0116 -1.307 -0.249 1.556 -0.466 -0.089 0.555 -0.436 -0.083 0.519 6 C 13 0.7829 0.4507 0.4289 -0.0647 0.7446 -0.6644 0.6188 -0.4924 -0.6121 -0.0029 -0.0027 0.0056 -1.566 -1.426 2.991 -0.559 -0.509 1.067 -0.522 -0.476 0.998 7 H 1 -0.0147 -0.0242 0.9996 0.5288 0.8482 0.0283 0.8486 -0.529 -3.0E-4 -0.0031 -0.0018 0.0048 -1.644 -0.934 2.579 -0.587 -0.333 0.92 -0.548 -0.312 0.86 8 H 1 0.1593 -0.1497 0.9758 0.4049 0.9114 0.0737 0.9004 -0.3833 -0.2058 -0.0087 -0.0032 0.0119 -4.644 -1.682 6.326 -1.657 -0.6 2.257 -1.549 -0.561 2.11 9 H 1 0.7653 -0.1036 0.6352 -0.6301 0.0805 0.7723 0.1312 0.9914 0.0037 -0.0078 -0.0074 0.0152 -1.044 -0.998 2.042 -0.373 -0.356 0.729 -0.348 -0.333 0.681 10 C 13 0.4555 0.0451 0.8891 0.7793 -0.503 -0.3737 0.4303 0.8631 -0.2643 -0.0022 -0.0013 0.0035 -1.185 -0.696 1.881 -0.423 -0.248 0.671 -0.395 -0.232 0.627 11 H 1 -0.06 0.196 0.9788 0.996 0.0765 0.0457 -0.0659 0.9776 -0.1999 -0.0026 -0.0011 0.0037 -1.404 -0.595 1.999 -0.501 -0.212 0.713 -0.468 -0.198 0.667 12 H 1 0.9739 -0.2184 -0.0617 -0.0093 -0.3101 0.9506 0.2267 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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)|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) GINC-NODO01 CECILIA 2024-12-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-905.9986953 S2=0.752892 S2-1=0. S2A=0.750005 RMSD=3.981e-09 Dipole=-0.5881535,0.7335335,-0.0855936 Quadrupole=3.4939202,-4.1284596,0.6345394,1.7208994,-1.6231427,-3.0662917 PG=C01 [X(C6H17B1O4P1)] 0 -0.060629361 -2.1856547647 0.0359686891 0 -1.0805971037 -0.6696328697 -0.0893170256 0 -0.3936729541 0.5096453316 -0.9427881167 0 -2.5109580865 -0.7007279946 -0.8556086195 0 -1.5617628452 -0.0448764678 1.3171563934 0 -3.5299734646 -1.5865094672 -0.4328113858 0 -3.9626643759 -1.25550237 0.5240070315 0 -4.3082723047 -1.5805777379 -1.2060061875 0 -3.1424449372 -2.6128551559 -0.3192136409 0 -1.070484356 1.7243671959 -1.2369510823 0 -0.341161861 2.3860423959 -1.7201233121 0 -1.9148938272 1.5411029509 -1.9161042394 0 -1.4309595863 2.2010851805 -0.3133601054 0 -0.7402548188 -0.0499175544 2.4800958401 0 -0.7942723321 -1.0292807317 2.9785398035 0 0.3063833272 0.1805031309 2.2339195099 0 -1.1382051268 0.7212926618 3.1517731337 0 1.2154515727 3.0393311178 1.4413331875 0 1.7751605227 2.1154473726 0.6581931959 0 1.96500063 2.3021377101 -0.4069753483 0 0.4484565676 -2.5942026723 -0.97750022 0 0.0260865551 -2.6961194245 1.1254264477 0 1.0346122142 2.8520264031 2.5016680548 0 0.9426966248 4.0079081991 1.0229668521 0 2.1334653913 0.8978219631 1.1026877893 0 2.7498328311 0.0421856103 0.1649476955 0 3.7488204794 0.4182891612 -0.1157209845 0 2.8542229842 -0.9386032972 0.6438750299 0 2.1241249006 -0.073900317 -0.7341510459