Gaussian 16 GINC-CIBELES06 ALCAMI Optimization Tartar-emetic CONF4 octanol EM64L-G16RevC.01 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 16 16 39 39 256 (5D, 7F) 6-311+G(d,p) 42 42 C1[X(C4H6O6)] C1[X(C4H6O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 144.0392 0 1 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.4476,-.0949,1.6151;.6949,-1.3007,-.8411;-2.443,-1.2274,.3194;1.7898,1.9187,.2141;-2.2416,.097,-1.4663;2.7115,-.1046,.4611;-.6494,.3362,.3034;.571,.0695,-.5943;-1.864,-.2743,-.3836;1.8164,.6083,.0832;-.8302,1.4136,.3458;.4349,.6035,-1.5412;-.2283,-1.0353,1.62;1.4596,-1.6429,-.3593;-3.2056,-1.5841,-.1639;2.5854,2.2351,.6713; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461055/Gau-1937410.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461055/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Optimization Tartar-emetic CONF4 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 7 13 8 14 9 15 10 16 9 10 8 9 11 10 12 1.3954 0.9657 1.3977 0.9665 1.3183 0.9708 1.3171 0.9706 1.2053 1.2051 1.5383 1.5231 1.0933 1.5167 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 13 14 15 16 8 9 11 9 11 11 7 10 12 10 12 12 5 7 7 6 8 8 109.7869 109.2218 110.1898 110.7735 112.3531 114.5494 106.9661 107.4551 108.9463 106.2995 110.0787 110.7534 109.645 109.2189 108.7422 108.3571 124.3488 113.5444 122.1068 124.9143 112.4117 122.671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 14 14 14 15 15 16 16 1 1 1 9 9 9 11 11 11 1 1 8 8 11 11 2 2 7 7 12 12 1 1 1 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 8 8 8 9 9 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 11 7 10 12 5 7 6 8 2 10 12 2 10 12 2 10 12 3 5 3 5 3 5 4 6 4 6 4 6 -56.9407 66.0423 -176.4451 -108.7524 12.132 131.6617 0.406 -179.7097 -0.9296 178.4572 71.1829 -50.618 -168.6837 -55.7028 -177.5037 64.4306 -170.4741 67.725 -50.3408 -7.2902 172.5971 118.2953 -61.8174 -125.1821 54.7052 173.8268 -6.7706 -64.7806 114.622 53.5263 -127.0711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 266 A 256 A 408 266 579.6182475826 16 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 256 RedAO= T EigKep= 1.07D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Berny optimization. local minimum Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00340 0.00470 0.00616 0.00691 0.02771 0.02785 0.04543 0.04695 0.05279 0.05461 0.05716 0.06089 0.07724 0.08058 0.15080 0.16085 0.16241 0.16894 0.17231 0.18023 0.20116 0.20587 0.24267 0.25184 0.25509 0.25721 0.30099 0.30666 0.33534 0.34258 0.34486 0.45991 0.48981 0.53060 0.53264 0.54129 0.54254 0.56376 0.62687 0.95173 1.02381 -8.47935031e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.66525 1.82856 2.67309 1.83243 2.52130 1.83873 2.51670 1.83924 2.28970 2.28936 2.92258 2.89136 2.06298 2.87614 2.06839 1.90196 1.89168 1.90774 1.91562 1.95160 1.99833 1.86999 1.88901 1.89652 1.85364 1.91417 1.93139 1.91822 1.91763 1.89613 1.88579 2.16888 1.97814 2.13615 2.17732 1.96125 2.14461 -1.06403 1.09243 -3.14028 -2.00325 0.11513 2.19650 0.01270 -3.12367 -0.01500 3.12939 1.11359 -1.01304 -3.07265 -1.10334 3.05322 0.99360 -3.10913 1.04742 -1.01219 -0.15475 2.99195 2.03490 -1.10158 -2.21453 0.93217 3.06616 -0.07270 -1.10070 2.04363 0.96532 -2.17354 0.00003 0.00000 0.00004 -0.00001 0.00005 -0.00001 0.00006 -0.00001 -0.00006 -0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00001 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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00007 0.00001 0.00007 -0.00001 0.00008 -0.00001 0.00006 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00006 0.00002 -0.00008 0.00006 -0.00002 -0.00001 -0.00006 0.00001 -0.00004 0.00009 -0.00000 0.00000 -0.00015 -0.00001 0.00003 0.00011 0.00010 -0.00009 -0.00004 0.00000 0.00004 0.00003 -0.00008 0.00005 0.00125 0.00133 0.00131 -0.00134 -0.00131 -0.00140 0.00002 -0.00006 0.00007 0.00026 -0.00013 -0.00009 -0.00011 -0.00016 -0.00013 -0.00015 -0.00021 -0.00018 -0.00020 0.00007 -0.00001 0.00006 -0.00002 0.00011 0.00003 0.00032 0.00051 0.00020 0.00040 0.00034 0.00053 0.00002 0.00000 0.00005 -0.00002 0.00006 -0.00001 0.00008 -0.00000 -0.00004 -0.00006 -0.00009 -0.00005 0.00002 0.00003 0.00000 0.00005 0.00001 -0.00007 0.00006 0.00000 -0.00004 0.00003 -0.00002 0.00007 -0.00004 -0.00001 0.00011 -0.00006 0.00003 0.00000 -0.00007 0.00005 -0.00006 0.00001 -0.00004 -0.00003 0.00007 -0.00007 -0.00013 -0.00018 -0.00019 -0.00010 -0.00015 0.00002 -0.00004 0.00011 0.00009 -0.00007 -0.00021 -0.00014 -0.00001 -0.00015 -0.00008 0.00001 -0.00013 -0.00006 0.00067 0.00060 0.00063 0.00056 0.00068 0.00061 -0.00007 -0.00008 0.00000 -0.00001 -0.00002 -0.00003 0.00009 0.00002 0.00012 -0.00003 0.00014 -0.00002 0.00014 -0.00002 -0.00009 -0.00010 -0.00010 -0.00006 0.00001 -0.00002 0.00002 -0.00003 0.00008 -0.00009 0.00005 -0.00006 -0.00002 -0.00001 0.00007 0.00007 -0.00004 -0.00016 0.00010 -0.00002 0.00014 0.00011 -0.00016 0.00001 -0.00006 0.00005 -0.00002 -0.00010 0.00012 0.00118 0.00120 0.00114 -0.00153 -0.00140 -0.00155 0.00005 -0.00010 0.00017 0.00036 -0.00020 -0.00031 -0.00026 -0.00017 -0.00028 -0.00023 -0.00020 -0.00031 -0.00026 0.00073 0.00059 0.00069 0.00055 0.00078 0.00064 0.00025 0.00043 0.00020 0.00038 0.00032 0.00050 2.66534 1.82858 2.67321 1.83240 2.52144 1.83871 2.51684 1.83922 2.28961 2.28926 2.92248 2.89130 2.06299 2.87612 2.06841 1.90193 1.89176 1.90765 1.91567 1.95154 1.99830 1.86998 1.88908 1.89659 1.85360 1.91401 1.93148 1.91820 1.91776 1.89624 1.88563 2.16889 1.97808 2.13620 2.17730 1.96115 2.14473 -1.06285 1.09364 -3.13914 -2.00478 0.11373 2.19495 0.01275 -3.12377 -0.01483 3.12975 1.11339 -1.01335 -3.07291 -1.10351 3.05293 0.99337 -3.10933 1.04712 -1.01245 -0.15402 2.99254 2.03559 -1.10103 -2.21375 0.93281 3.06641 -0.07227 -1.10049 2.04402 0.96563 -2.17304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.001458 0.000491 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.194847e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 7 13 8 14 9 15 10 16 9 10 8 9 11 10 12 1.4104 0.9676 1.4145 0.9697 1.3342 0.973 1.3318 0.9733 1.2117 1.2115 1.5466 1.53 1.0917 1.522 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 7 8 9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 13 14 15 16 8 9 11 9 11 11 7 10 12 10 12 12 5 7 7 6 8 8 108.9742 108.3856 109.3053 109.7569 111.8185 114.4958 107.1424 108.2323 108.6628 106.2057 109.6738 110.6603 109.9059 109.8719 108.6403 108.0475 124.2675 113.3392 122.3926 124.7513 112.3715 122.877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 14 14 14 15 15 16 16 1 1 1 9 9 9 11 11 11 1 1 8 8 11 11 2 2 7 7 12 1 1 1 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 7 7 7 8 8 8 9 9 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 8 9 11 7 10 12 5 7 6 8 2 10 12 2 10 12 2 10 12 3 5 3 5 3 5 4 6 4 6 4 -60.9645 62.5919 -179.9247 -114.7776 6.5964 125.8504 0.7278 -178.973 -0.8595 179.3009 63.804 -58.043 -176.05 -63.2167 174.9363 56.9293 -178.1402 60.0129 -57.9941 -8.8667 171.4261 116.5914 -63.1157 -126.8834 53.4095 175.6778 -4.1652 -63.0653 117.0916 55.3085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0148982336 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.4476,-.0949,1.615;.6949,-1.3007,-.8411;-2.443,-1.2274,.3194;1.7898,1.9187,.2141;-2.2416,.097,-1.4663;2.7115,-.1046,.4611;-.6494,.3362,.3034;.571,.0695,-.5943;-1.864,-.2743,-.3836;1.8164,.6083,.0832;-.8302,1.4136,.3458;.4349,.6035,-1.5412;-.2283,-1.0353,1.62;1.4596,-1.6429,-.3593;-3.2056,-1.5841,-.1639;2.5854,2.2351,.6713; 0.000000 2.965180 0.000000 2.634858 3.346428 0.000000 3.320111 3.560406 5.274952 0.000000 3.570669 3.311712 2.232344 4.732289 0.000000 3.363358 2.682007 5.277268 2.237002 5.318745 0.000000 1.395358 2.407536 2.379451 2.908962 2.392471 3.393382 0.000000 2.438427 1.397737 3.405999 2.357636 2.944798 2.392927 1.538266 0.000000 2.456204 2.794730 1.318253 4.303125 1.205255 4.655933 1.523118 2.468143 0.000000 2.822557 2.399255 4.644103 1.317123 4.373753 1.205138 2.490507 1.516696 3.813420 0.000000 2.008148 3.331949 3.094567 2.671502 2.647469 3.855127 1.093301 2.157234 2.109482 2.778804 0.000000 3.350892 2.045378 3.885384 2.578095 2.725037 3.113467 2.156276 1.095568 2.719452 2.132432 2.411938 0.000000 0.965702 2.642010 2.575490 3.843882 3.854987 3.294252 1.947286 2.600558 2.696143 3.040423 2.825411 3.622020 0.000000 3.151490 0.966453 3.982851 3.622512 4.236920 2.146339 2.967072 1.943494 3.594368 2.321888 3.883581 2.737384 2.671300 0.000000 3.604010 3.969001 0.970830 6.112823 2.334873 6.131240 3.231095 4.145169 1.887776 5.485276 3.858564 4.464957 3.513967 4.669632 0.000000 3.939376 4.285221 6.115288 0.970574 5.695632 2.352560 3.768962 3.217029 5.216025 1.893049 3.528004 3.490228 4.417318 4.167571 6.987085 0.000000 C4H6O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.2443,-.1106,1.6631;-.1861,1.4592,-.8154;2.6269,.4281,.6754;-2.2843,-1.3295,-.11;2.2781,-.7182,-1.2082;-2.6081,.8659,.1722;.476,-.5378,.3551;-.4937,.1056,-.6509;1.8909,-.2886,-.1507;-1.916,-.0657,-.1529;.3323,-1.6215,.3433;-.3996,-.4128,-1.6114;.306,.8521,1.7084;-.874,1.9947,-.3983;3.5141,.5608,.3044;-3.1879,-1.4133,.2342; 2.5331673 0.8386397 0.8365102 -19.19100 -19.18673 -19.14573 -19.14415 -19.14049 -19.12963 -10.32856 -10.32148 -10.25315 -10.25253 -1.14313 -1.13665 -1.06993 -1.05457 -1.04450 -1.03881 -0.79436 -0.72293 -0.64946 -0.62903 -0.57355 -0.54537 -0.52807 -0.52040 -0.50950 -0.48566 -0.47826 -0.45485 -0.44028 -0.42103 -0.41671 -0.37985 -0.37353 -0.35221 -0.34768 -0.34325 -0.31484 -0.30576 -0.28237 -0.03052 -0.00652 0.00472 0.01414 0.02366 0.03603 0.04236 0.05742 0.06729 0.06826 0.08753 0.09038 0.09424 0.10409 0.12766 0.13614 0.14937 0.15421 0.15930 0.16529 0.16818 0.17749 0.17915 0.18193 0.19984 0.20465 0.21584 0.21811 0.22072 0.23651 0.24491 0.24933 0.25475 0.26652 0.27017 0.27657 0.28141 0.28814 0.28944 0.29582 0.29963 0.31108 0.31447 0.31946 0.32754 0.32856 0.34028 0.34892 0.35971 0.36649 0.37223 0.39245 0.39643 0.42033 0.43841 0.47305 0.50080 0.52528 0.53738 0.54657 0.55712 0.57054 0.57806 0.59274 0.60292 0.62399 0.63790 0.66015 0.67886 0.68501 0.70877 0.71677 0.73487 0.74525 0.77436 0.82740 0.86989 0.92916 0.94363 0.97702 1.03110 1.04446 1.05939 1.07864 1.09080 1.10148 1.11070 1.11997 1.14616 1.15045 1.16054 1.17043 1.18423 1.18744 1.19818 1.22432 1.23672 1.24586 1.29185 1.30478 1.32129 1.34956 1.37856 1.43163 1.45653 1.46252 1.47378 1.49876 1.52402 1.52976 1.55021 1.56535 1.58517 1.60608 1.62158 1.64158 1.66053 1.68232 1.72228 1.74253 1.76648 1.78785 1.82495 1.84477 1.86933 1.91081 1.92476 1.98567 2.00559 2.03978 2.05242 2.08850 2.10400 2.11492 2.17594 2.18204 2.20759 2.24473 2.30964 2.47865 2.48230 2.55599 2.56027 2.60831 2.64022 2.66501 2.71260 2.76897 2.79744 2.83699 2.84983 2.86974 2.89566 2.92237 2.94288 2.96428 3.01988 3.04030 3.04295 3.06572 3.10026 3.10760 3.15130 3.16447 3.18273 3.19114 3.20308 3.23096 3.27683 3.33207 3.36759 3.37137 3.39199 3.43741 3.58274 3.61648 3.66579 3.68294 3.80402 3.81482 3.82708 3.88360 3.98248 3.98280 4.05193 4.05954 4.15286 4.17659 4.22078 4.96284 4.97831 5.02984 5.05589 5.06194 5.10957 5.13294 5.16282 5.33022 5.35853 5.37821 5.45466 5.55710 5.58375 5.73892 5.76790 5.84588 5.85301 23.77064 23.77824 23.80750 23.84369 49.85106 49.86761 49.91206 49.93556 49.99403 50.03023 1-A. -0.9253 -0.5185 1.1789 1.5858 -48.0621 -56.0782 -65.4796 10.6157 5.2481 1.0020 8.4779 0.4618 -8.9396 10.6157 5.2481 1.0020 20.6841 5.1197 -0.0247 -5.1385 -13.4420 14.2158 -14.2714 5.9628 10.6159 -0.3336 -899.9388 -258.8703 -300.4074 172.8178 32.9789 7.9526 0.1159 11.2083 14.6960 -226.7607 -271.5488 -96.9126 -28.1209 3.4058 11.5315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.459,-.2073,1.6425;.7512,-1.371,-.7276;-2.4954,-1.2135,.2753;1.7519,1.9671,.1475;-2.2634,.2297,-1.437;2.7819,-.0188,.423;-.6398,.3002,.3391;.5873,.0241,-.5607;-1.8864,-.2222,-.3779;1.8329,.6407,.0595;-.7706,1.3803,.4296;.4222,.4988,-1.533;-.3389,-1.1662,1.5929;1.5861,-1.633,-.3097;-3.2669,-1.5106,-.2378;2.5608,2.3196,.5581; 0.000000 2.904459 0.000000 2.651145 3.401594 0.000000 3.442507 3.593038 5.307709 0.000000 3.595856 3.486206 2.251384 4.653134 0.000000 3.467874 2.697464 5.412887 2.254034 5.383055 0.000000 1.410387 2.421941 2.395547 2.921522 2.407374 3.437640 0.000000 2.449988 1.414539 3.425450 2.373402 2.989480 2.405401 1.546561 0.000000 2.473802 2.898100 1.334214 4.278595 1.211657 4.740939 1.530040 2.492702 0.000000 2.911629 2.415899 4.713685 1.331779 4.380480 1.211479 2.511678 1.521987 3.843110 0.000000 2.022030 3.350318 3.118714 2.605185 2.652623 3.818147 1.091682 2.159667 2.113082 2.731749 0.000000 3.370290 2.062342 3.835906 2.597712 2.700741 3.108492 2.161481 1.094546 2.680260 2.132294 2.460016 0.000000 0.967634 2.571911 2.527570 4.034577 3.851287 3.524865 1.952684 2.629180 2.677630 3.214444 2.832667 3.622518 0.000000 3.166355 0.969678 4.144431 3.632814 4.422586 2.138412 3.018781 1.951015 3.748743 2.316692 3.896229 2.719562 2.746474 0.000000 3.621932 4.050219 0.973013 6.118079 2.339633 6.265021 3.242450 4.161074 1.893478 5.542971 3.877384 4.395962 3.470300 4.855001 0.000000 4.084151 4.306786 6.174797 0.973283 5.623293 2.352722 3.790768 3.227382 5.207210 1.896634 3.463725 3.501728 4.650784 4.162533 7.018995 0.000000 C4H6O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3166,.5997,1.5799;-.2572,1.1972,-1.2039;2.6884,.6173,.3955;-2.2367,-1.361,.3603;2.2507,-1.1998,-.8596;-2.6965,.7913,-.1263;.4891,-.3231,.5274;-.5075,-.0703,-.628;1.902,-.3601,-.0587;-1.9351,-.1508,-.1066;.3033,-1.3176,.9376;-.3766,-.8541,-1.3807;.4744,1.4933,1.2439;-1.0262,1.7647,-1.0403;3.563,.5483,-.0252;-3.1514,-1.3667,.6929; 2.4710092 0.8309420 0.8086817 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= 266 266 266 266 266 MxSgAt= 16 MxSgA2= 16. 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 NBasis= 256 RedAO= T EigKep= 1.07D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 266 266 266 266 266 MxSgAt= 16 MxSgA2= 16. 1 -3.64041799e-01 -2.04002326e-01 4.63806769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 0.001909609 -0.002192834 0.011278158 -0.000629664 -0.011793980 -0.003800214 -0.003882361 -0.009525442 0.009415585 -0.002844505 0.012923251 -0.000489377 -0.004258827 0.004384116 -0.012464710 0.009602984 -0.007761228 0.003801084 -0.002627688 0.006449906 -0.005295828 0.000489039 0.009135634 -0.003078099 0.004256184 0.004719784 0.002116134 -0.004904492 -0.002556000 -0.003000237 0.000486536 -0.000482212 -0.000332315 -0.000205775 -0.000491237 0.000696400 -0.000479353 -0.002031326 0.000374338 0.002429569 -0.000421545 0.001407755 -0.001374346 -0.000299795 -0.001683173 0.002033091 -0.000057094 0.001054496 0.012923251 0.005198496 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -607.639036254046 -607.639041558648 -0.000005304603 -607.639041560816 -0.000000002167 -607.639041618477 -0.000000057661 -607.639041627052 -0.000000008576 -607.639041627750 -0.000000000697 -607.639041627793 -0.000000000043 -607.639041628 7 6.055351283491e+02 -2.578192318969e+03 7.906108601017e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415430994 LenY= 1415359797 Requested convergence on RMS density matrix=1.00D-08 within 128 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4860.700S 2024-08-21T21:22:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O C C C C H H H H H H -0.302685 -0.333770 -0.229516 -0.204896 -0.374580 -0.384602 0.189286 -0.301297 0.023259 0.165303 0.233288 0.244876 0.297235 0.299713 0.334196 0.344188 -0.00000 -19.19183 -19.18775 -19.14643 -19.14548 -19.14341 -19.13377 -10.33228 -10.32604 -10.25723 -10.25672 -1.13830 -1.13179 -1.06547 -1.05122 -1.04282 -1.03533 -0.79476 -0.72077 -0.64564 -0.62615 -0.56987 -0.54294 -0.52360 -0.52026 -0.51027 -0.48309 -0.47641 -0.45308 -0.44164 -0.42139 -0.41878 -0.38120 -0.37617 -0.35224 -0.34698 -0.34163 -0.31712 -0.30762 -0.28499 -0.03497 -0.01069 0.00184 0.01328 0.02255 0.03621 0.04322 0.05710 0.06717 0.06889 0.08482 0.09012 0.09494 0.10459 0.12619 0.13490 0.14513 0.15106 0.16148 0.16425 0.17004 0.17396 0.17622 0.18029 0.20046 0.20445 0.21143 0.21418 0.22094 0.23455 0.23747 0.24465 0.25238 0.26080 0.26723 0.27358 0.27765 0.28349 0.29111 0.29259 0.29615 0.30615 0.31539 0.31943 0.32364 0.33021 0.33809 0.34390 0.35614 0.36275 0.36873 0.38619 0.39531 0.41425 0.43022 0.46808 0.49154 0.52012 0.53565 0.54709 0.55355 0.56236 0.56992 0.59463 0.60014 0.62743 0.63301 0.65068 0.67382 0.68719 0.70782 0.71542 0.73282 0.74188 0.76554 0.82949 0.88037 0.92113 0.95187 0.98711 1.02331 1.03667 1.05062 1.08575 1.09069 1.10432 1.11006 1.12290 1.13905 1.15027 1.15510 1.16841 1.18173 1.18781 1.19529 1.21677 1.22498 1.24540 1.29235 1.30105 1.31832 1.34252 1.38021 1.43448 1.45313 1.45511 1.46951 1.49954 1.50854 1.52444 1.54692 1.56365 1.57362 1.59145 1.62108 1.63943 1.65570 1.67045 1.70604 1.73028 1.75102 1.77211 1.81293 1.82663 1.86757 1.89833 1.91222 1.97782 1.99824 2.01968 2.04848 2.08528 2.09666 2.11847 2.16508 2.18318 2.20181 2.24857 2.29423 2.47396 2.48761 2.55172 2.55851 2.60054 2.63138 2.64913 2.69798 2.75866 2.78450 2.82873 2.84416 2.85950 2.88935 2.91242 2.92008 2.95130 2.99746 3.03799 3.04596 3.06043 3.08283 3.09952 3.12671 3.14880 3.16732 3.18578 3.18883 3.20956 3.27267 3.31641 3.35152 3.36050 3.37264 3.42109 3.56646 3.59806 3.65107 3.66674 3.79037 3.79572 3.81794 3.87385 3.96066 3.98320 4.04553 4.05639 4.13749 4.15840 4.20233 4.95657 4.96906 5.02671 5.04076 5.05303 5.09974 5.13001 5.15480 5.31874 5.35189 5.36406 5.44251 5.54608 5.57170 5.71286 5.73046 5.83051 5.83703 23.75033 23.76081 23.78362 23.81565 49.84412 49.85999 49.90093 49.93282 49.98233 50.01508 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O C C C C H H H H H H -0.303945 -0.339141 -0.235563 -0.207202 -0.363050 -0.375456 0.272635 -0.369292 -0.012963 0.177240 0.236897 0.249441 0.295782 0.299683 0.332391 0.342541 -0.00000 -2.77630023e-01 -1.30698750e-01 3.42961616e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7057 -0.3322 0.8717 1.1697 -48.0697 -57.4795 -64.3832 11.7910 0.6548 -2.9325 8.5744 -0.8354 -7.7390 11.7910 0.6548 -2.9325 27.2885 17.0875 -3.4580 -10.5206 -9.6518 13.6833 -11.8213 -3.0343 9.2691 -2.5046 -934.0860 -287.6907 -299.4490 170.9593 -38.3358 16.8649 -6.4173 -1.2226 -1.6114 -254.1747 -247.9076 -91.0618 -39.7523 8.9793 9.8497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -607.6390416 9.508E-9 3.347E-5 2.0487772,5.053018,-7.1017953,8.629842,-2.0195897,0.5174938 C01 [X(C4H6O6)] 0.1700445 0.2928538 0.3116164 0.000001948 -0.000005479 0.000026944 0.000003219 -0.000034715 -0.000002802 -0.000033815 -0.000028907 0.000045442 0.000010078 0.000049867 -0.000004809 0.000012834 -0.000019305 0.000063372 -0.000049246 0.000038248 -0.000030702 0.000000879 -0.000000790 -0.000036040 -0.000022212 0.000038128 0.000022526 0.000009318 0.000074739 -0.000083435 0.000061925 -0.000114862 0.000007721 0.000000364 0.000008525 0.000005074 0.000006948 -0.000007750 -0.000008427 0.000010919 0.000003123 0.000009013 -0.000018661 -0.000011107 -0.000010796 0.000000180 0.000016660 0.000018960 0.000005324 -0.000006375 -0.000022042 144.0392 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.459,-.2073,1.6425;.7512,-1.371,-.7276;-2.4954,-1.2135,.2753;1.7519,1.9671,.1475;-2.2634,.2297,-1.437;2.7819,-.0188,.423;-.6398,.3002,.3391;.5873,.0241,-.5607;-1.8864,-.2222,-.3779;1.8329,.6407,.0595;-.7706,1.3803,.4296;.4222,.4988,-1.533;-.3389,-1.1662,1.5929;1.5861,-1.633,-.3097;-3.2669,-1.5106,-.2378;2.5608,2.3196,.5581; Gaussian 16 GINC-CIBELES06 ALCAMI Optimization Tartar-emetic CONF4 octanol EM64L-G16RevC.01 42 C1[X(C4H6O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.459,-.2073,1.6425;.7512,-1.371,-.7276;-2.4954,-1.2135,.2753;1.7519,1.9671,.1475;-2.2634,.2297,-1.437;2.7819,-.0188,.423;-.6398,.3002,.3391;.5873,.0241,-.5607;-1.8864,-.2222,-.3779;1.8329,.6407,.0595;-.7706,1.3803,.4296;.4222,.4988,-1.533;-.3389,-1.1662,1.5929;1.5861,-1.633,-.3097;-3.2669,-1.5106,-.2378;2.5608,2.3196,.5581; Optimization Tartar-emetic CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 7 13 8 14 9 15 10 16 9 10 8 9 11 10 12 1.4104 0.9676 1.4145 0.9697 1.3342 0.973 1.3318 0.9733 1.2117 1.2115 1.5466 1.53 1.0917 1.522 1.0945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 8 9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 13 14 15 16 8 9 11 9 11 11 7 10 12 10 12 12 5 7 7 6 8 8 108.9742 108.3856 109.3053 109.7569 111.8185 114.4958 107.1424 108.2323 108.6628 106.2057 109.6738 110.6603 109.9059 109.8719 108.6403 108.0475 124.2675 113.3392 122.3926 124.7513 112.3715 122.877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 14 14 14 15 15 16 16 1 1 1 9 9 9 11 11 11 1 1 8 8 11 11 2 2 7 7 12 12 1 1 1 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 8 8 8 9 9 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 11 7 10 12 5 7 6 8 2 10 12 2 10 12 2 10 12 3 5 3 5 3 5 4 6 4 6 4 6 -60.9645 62.5919 -179.9247 -114.7776 6.5964 125.8504 0.7278 -178.973 -0.8595 179.3009 63.804 -58.043 -176.05 -63.2167 174.9363 56.9293 -178.1402 60.0129 -57.9941 -8.8667 171.4261 116.5914 -63.1157 -126.8834 53.4095 175.6778 -4.1652 -63.0653 117.0916 55.3085 -124.5346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00192 0.00289 0.00547 0.00715 0.01507 0.01949 0.04280 0.04526 0.05173 0.05413 0.05641 0.05992 0.06688 0.06881 0.14586 0.14872 0.15401 0.15878 0.16894 0.17375 0.19741 0.20366 0.20750 0.21353 0.22915 0.23589 0.27402 0.32910 0.33505 0.33846 0.34419 0.39183 0.40207 0.40979 0.42828 0.49813 0.50051 0.50200 0.51299 0.82887 0.83297 Angle between quadratic step and forces= 80.96 degrees. 1 2 0.00080128 0.00000051 0.00000042 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.66525 1.82856 2.67309 1.83243 2.52130 1.83873 2.51670 1.83924 2.28970 2.28936 2.92258 2.89136 2.06298 2.87614 2.06839 1.90196 1.89168 1.90774 1.91562 1.95160 1.99833 1.86999 1.88901 1.89652 1.85364 1.91417 1.93139 1.91822 1.91763 1.89613 1.88579 2.16888 1.97814 2.13615 2.17732 1.96125 2.14461 -1.06403 1.09243 -3.14028 -2.00325 0.11513 2.19650 0.01270 -3.12367 -0.01500 3.12939 1.11359 -1.01304 -3.07265 -1.10334 3.05322 0.99360 -3.10913 1.04742 -1.01219 -0.15475 2.99195 2.03490 -1.10158 -2.21453 0.93217 3.06616 -0.07270 -1.10070 2.04363 0.96532 -2.17354 0.00003 0.00000 0.00004 -0.00001 0.00005 -0.00001 0.00006 -0.00001 -0.00006 -0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00001 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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 0.00014 -0.00003 0.00017 -0.00002 0.00019 -0.00002 -0.00010 -0.00012 -0.00015 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00010 -0.00013 0.00003 -0.00003 0.00001 -0.00007 0.00009 0.00010 -0.00010 -0.00017 0.00007 -0.00004 0.00019 0.00013 -0.00018 -0.00002 -0.00004 0.00006 -0.00000 -0.00017 0.00017 0.00114 0.00124 0.00107 -0.00135 -0.00118 -0.00139 0.00009 -0.00016 0.00023 0.00045 -0.00020 -0.00030 -0.00026 -0.00026 -0.00036 -0.00032 -0.00024 -0.00034 -0.00030 0.00159 0.00135 0.00163 0.00139 0.00174 0.00150 0.00018 0.00039 0.00014 0.00035 0.00029 0.00051 0.00008 0.00001 0.00014 -0.00003 0.00017 -0.00002 0.00019 -0.00002 -0.00010 -0.00012 -0.00015 0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00010 -0.00013 0.00003 -0.00003 0.00001 -0.00007 0.00009 0.00010 -0.00010 -0.00017 0.00007 -0.00004 0.00019 0.00013 -0.00018 -0.00002 -0.00004 0.00006 -0.00000 -0.00017 0.00017 0.00114 0.00124 0.00107 -0.00135 -0.00118 -0.00139 0.00009 -0.00016 0.00023 0.00045 -0.00020 -0.00030 -0.00026 -0.00026 -0.00036 -0.00032 -0.00024 -0.00034 -0.00030 0.00159 0.00135 0.00163 0.00139 0.00174 0.00150 0.00018 0.00039 0.00014 0.00035 0.00029 0.00051 2.66532 1.82858 2.67323 1.83239 2.52147 1.83871 2.51689 1.83921 2.28960 2.28924 2.92243 2.89136 2.06301 2.87612 2.06841 1.90193 1.89179 1.90761 1.91565 1.95157 1.99833 1.86992 1.88910 1.89662 1.85354 1.91400 1.93146 1.91818 1.91781 1.89626 1.88560 2.16886 1.97810 2.13621 2.17732 1.96109 2.14478 -1.06290 1.09368 -3.13920 -2.00460 0.11395 2.19512 0.01279 -3.12383 -0.01477 3.12984 1.11339 -1.01334 -3.07292 -1.10360 3.05286 0.99329 -3.10937 1.04708 -1.01249 -0.15316 2.99330 2.03654 -1.10019 -2.21279 0.93367 3.06633 -0.07231 -1.10056 2.04399 0.96561 -2.17303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.002301 0.000801 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.632165e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 266 A 256 A 256 408 266 39 39 574.4139787846 16 16 16 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0147746888 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.904459 0.000000 2.651145 3.401594 0.000000 3.442507 3.593038 5.307709 0.000000 3.595856 3.486206 2.251384 4.653134 0.000000 3.467874 2.697464 5.412887 2.254034 5.383055 0.000000 1.410387 2.421941 2.395547 2.921522 2.407374 3.437640 0.000000 2.449988 1.414539 3.425450 2.373402 2.989480 2.405401 1.546561 0.000000 2.473802 2.898100 1.334214 4.278595 1.211657 4.740939 1.530040 2.492702 0.000000 2.911629 2.415899 4.713685 1.331779 4.380480 1.211479 2.511678 1.521987 3.843110 0.000000 2.022030 3.350318 3.118714 2.605185 2.652623 3.818147 1.091682 2.159667 2.113082 2.731749 0.000000 3.370290 2.062342 3.835906 2.597712 2.700741 3.108492 2.161481 1.094546 2.680260 2.132294 2.460016 0.000000 0.967634 2.571911 2.527570 4.034577 3.851287 3.524865 1.952684 2.629180 2.677630 3.214444 2.832667 3.622518 0.000000 3.166355 0.969678 4.144431 3.632814 4.422586 2.138412 3.018781 1.951015 3.748743 2.316692 3.896229 2.719562 2.746474 0.000000 3.621932 4.050219 0.973013 6.118079 2.339633 6.265021 3.242450 4.161074 1.893478 5.542971 3.877384 4.395962 3.470300 4.855001 0.000000 4.084151 4.306786 6.174797 0.973283 5.623293 2.352722 3.790768 3.227382 5.207210 1.896634 3.463725 3.501728 4.650784 4.162533 7.018995 0.000000 C4H6O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3166,.5997,1.5799;-.2572,1.1972,-1.2039;2.6884,.6173,.3955;-2.2367,-1.361,.3603;2.2507,-1.1998,-.8596;-2.6965,.7913,-.1263;.4891,-.3231,.5274;-.5075,-.0703,-.628;1.902,-.3601,-.0587;-1.9351,-.1508,-.1066;.3033,-1.3176,.9376;-.3766,-.8541,-1.3807;.4744,1.4933,1.2439;-1.0262,1.7647,-1.0403;3.563,.5483,-.0252;-3.1514,-1.3667,.6929; 2.4710092 0.8309420 0.8086817 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 NBasis= 256 RedAO= T EigKep= 1.07D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 266 266 266 266 266 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -607.639041627799 -607.639041628 1 6.055351279603e+02 -2.578192311734e+03 7.906108532550e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415430994 LenY= 1415359797 Requested convergence on RMS density matrix=1.00D-08 within 128 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. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 4937 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=550615869. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.66D-14 1.96D-09 XBig12= 5.35D+01 2.07D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.66D-14 1.96D-09 XBig12= 1.15D+01 5.95D-01. 48 vectors produced by pass 2 Test12= 1.66D-14 1.96D-09 XBig12= 1.14D-01 3.82D-02. 48 vectors produced by pass 3 Test12= 1.66D-14 1.96D-09 XBig12= 4.72D-04 2.41D-03. 48 vectors produced by pass 4 Test12= 1.66D-14 1.96D-09 XBig12= 1.18D-06 8.10D-05. 39 vectors produced by pass 5 Test12= 1.66D-14 1.96D-09 XBig12= 2.09D-09 3.92D-06. 15 vectors produced by pass 6 Test12= 1.66D-14 1.96D-09 XBig12= 2.70D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 1.66D-14 1.96D-09 XBig12= 3.23D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 297 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.673 -1.775 94.499 -4.754 3.857 75.981 96.508 -4.775 108.823 -4.921 6.167 83.489 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2487.200S 2024-08-21T21:27:44.000 -19.19183 -19.18775 -19.14643 -19.14548 -19.14341 -19.13377 -10.33228 -10.32604 -10.25723 -10.25672 -1.13830 -1.13179 -1.06547 -1.05122 -1.04282 -1.03533 -0.79476 -0.72077 -0.64564 -0.62615 -0.56987 -0.54294 -0.52360 -0.52026 -0.51027 -0.48309 -0.47641 -0.45308 -0.44164 -0.42139 -0.41878 -0.38120 -0.37617 -0.35224 -0.34698 -0.34163 -0.31712 -0.30762 -0.28499 -0.03497 -0.01069 0.00184 0.01328 0.02255 0.03621 0.04322 0.05710 0.06717 0.06889 0.08482 0.09012 0.09494 0.10459 0.12619 0.13490 0.14513 0.15106 0.16148 0.16425 0.17004 0.17396 0.17622 0.18029 0.20046 0.20445 0.21143 0.21418 0.22094 0.23455 0.23747 0.24465 0.25238 0.26080 0.26723 0.27358 0.27765 0.28349 0.29111 0.29259 0.29615 0.30615 0.31539 0.31943 0.32364 0.33021 0.33809 0.34390 0.35614 0.36275 0.36873 0.38619 0.39531 0.41425 0.43022 0.46808 0.49154 0.52012 0.53565 0.54709 0.55355 0.56236 0.56992 0.59463 0.60014 0.62743 0.63301 0.65068 0.67382 0.68719 0.70782 0.71542 0.73282 0.74188 0.76554 0.82949 0.88037 0.92113 0.95187 0.98711 1.02331 1.03667 1.05062 1.08575 1.09069 1.10432 1.11006 1.12290 1.13905 1.15027 1.15510 1.16841 1.18173 1.18781 1.19529 1.21677 1.22498 1.24540 1.29235 1.30105 1.31832 1.34252 1.38021 1.43448 1.45313 1.45511 1.46951 1.49954 1.50854 1.52444 1.54692 1.56365 1.57362 1.59145 1.62108 1.63943 1.65570 1.67045 1.70604 1.73028 1.75102 1.77211 1.81293 1.82663 1.86757 1.89833 1.91222 1.97782 1.99824 2.01968 2.04848 2.08528 2.09666 2.11847 2.16508 2.18318 2.20181 2.24857 2.29423 2.47396 2.48761 2.55172 2.55851 2.60054 2.63138 2.64913 2.69798 2.75866 2.78450 2.82873 2.84416 2.85950 2.88935 2.91242 2.92008 2.95130 2.99746 3.03799 3.04596 3.06043 3.08283 3.09952 3.12671 3.14880 3.16732 3.18578 3.18883 3.20956 3.27267 3.31641 3.35152 3.36050 3.37264 3.42109 3.56646 3.59806 3.65107 3.66674 3.79037 3.79572 3.81794 3.87385 3.96066 3.98320 4.04553 4.05639 4.13749 4.15840 4.20233 4.95657 4.96906 5.02671 5.04076 5.05303 5.09974 5.13001 5.15480 5.31875 5.35189 5.36406 5.44251 5.54608 5.57170 5.71286 5.73046 5.83051 5.83703 23.75033 23.76081 23.78362 23.81565 49.84412 49.85999 49.90093 49.93282 49.98233 50.01508 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O C C C C H H H H H H -0.303945 -0.339141 -0.235563 -0.207202 -0.363050 -0.375456 0.272634 -0.369292 -0.012963 0.177240 0.236897 0.249441 0.295782 0.299683 0.332391 0.342541 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O O O C C C C -0.008164 -0.039457 0.096829 0.135340 -0.363050 -0.375456 0.509532 -0.119851 -0.012963 0.177240 -0.00000 -2.77630387e-01 -1.30698270e-01 3.42961860e-01 9.76733136e+01 -1.77525763e+00 9.44990195e+01 -4.75440017e+00 3.85692272e+00 7.59807833e+01 -21.3012 -6.3353 -0.0010 -0.0008 0.0005 16.5259 48.0328 53.1671 68.0252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5285 51.7271 67.8193 141.6007 182.8268 208.1688 249.5056 293.3954 330.5265 402.6549 451.4770 506.2236 508.7407 554.2908 608.8943 642.9472 668.0580 723.7602 837.6523 862.2982 896.7396 975.7921 1095.0327 1130.3860 1172.4831 1177.6288 1241.7745 1276.5788 1301.2829 1330.7270 1342.3758 1371.8870 1415.0861 1431.3344 1746.7185 1754.6038 3063.1479 3101.5843 3702.8374 3716.4508 3721.1309 3772.5714 8.4128 7.1531 10.6488 6.4655 2.0595 5.7656 1.8951 5.5164 5.2163 1.1932 4.1010 4.2115 1.7681 2.1959 3.4593 2.5078 2.3954 4.3032 4.8391 4.1437 4.6976 2.8200 4.1299 4.0649 2.3338 2.0663 1.2407 1.3849 1.3395 1.6938 1.4414 2.0993 1.2540 1.9238 10.5470 10.5921 1.0845 1.0856 1.0653 1.0648 1.0662 1.0660 0.0103 0.0113 0.0289 0.0764 0.0406 0.1472 0.0695 0.2798 0.3358 0.1140 0.4925 0.6359 0.2696 0.3975 0.7557 0.6108 0.6299 1.3281 2.0005 1.8153 2.2257 1.5820 2.9178 3.0602 1.8903 1.6883 1.1272 1.3298 1.3364 1.7672 1.5303 2.3279 1.4795 2.3222 18.9594 19.2127 5.9952 6.1529 8.6056 8.6654 8.6985 8.9393 2.7622 3.0376 11.0226 0.8486 168.1612 19.3142 37.3962 14.8366 5.3019 175.2193 22.1617 23.7705 59.3808 79.4343 256.1147 76.7378 143.2335 26.5965 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0.441790e+00 -0.354784 -0.816920 11 0.379380e+00 -0.420926 -0.969217 12 0.322867e+00 -0.490977 -1.130515 13 0.320544e+00 -0.494113 -1.137737 14 0.281955e+00 -0.549820 -1.266007 15 0.242985e+00 -0.614421 -1.414757 0.231808e+04 3.365129 7.748496 1 0.506983e+01 0.704993 1.623307 2 0.452689e+01 0.655800 1.510035 3 0.358277e+01 0.554218 1.276135 4 0.201995e+01 0.305340 0.703072 5 0.170603e+01 0.231988 0.534171 6 0.157780e+01 0.198053 0.456033 7 0.142853e+01 0.154890 0.356649 8 0.132052e+01 0.120745 0.278027 9 0.125456e+01 0.098490 0.226782 10 0.116722e+01 0.067152 0.154622 11 0.112764e+01 0.052170 0.120125 12 0.109518e+01 0.039487 0.090922 13 0.109393e+01 0.038988 0.089773 14 0.107402e+01 0.031012 0.071408 15 0.105592e+01 0.023629 0.054408 0.100000e+01 0.000000 0.000000 0.722208e+08 7.858662 18.095238 0.673530e+06 5.828357 13.420287 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7057 -0.3322 0.8717 1.1697 -48.0697 -57.4795 -64.3832 11.7910 0.6548 -2.9325 8.5744 -0.8354 -7.7390 11.7910 0.6548 -2.9325 27.2886 17.0875 -3.4580 -10.5206 -9.6517 13.6833 -11.8213 -3.0343 9.2691 -2.5046 -934.0860 -287.6907 -299.4490 170.9593 -38.3358 16.8649 -6.4173 -1.2226 -1.6114 -254.1747 -247.9076 -91.0618 -39.7523 8.9793 9.8497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -607.6390416 3.382E-9 3.347E-5 0.1140821 0.1245899 -607.5144517 -607.5135075 -607.562032 2.0487794,5.0530162,-7.1017956,8.6298431,-2.0195909,0.5174937 C01 [X(C4H6O6)] 0.1700449 0.2928535 0.3116169 -0.7599754 -0.0004018 -0.0640905 -0.0098784 -0.5366016 0.3357517 -0.0059687 0.2363275 -1.0918085 -0.6807845 0.1204637 0.1062091 0.2387045 -1.1028408 -0.0780982 0.1067229 -0.0686549 -0.5989348 -0.9133022 -0.5676967 0.3720348 -0.4914377 -1.1621378 0.5527216 0.1177467 0.3479469 -0.7439676 -0.5596021 -0.1877612 -0.0343525 0.0394298 -1.7867591 -0.0552237 -0.0469342 -0.1991263 -0.4652132 -0.880176 0.0765979 -0.4409994 -0.0987284 -0.8092345 0.3332988 -0.3144764 0.5246306 -1.4262208 -1.3712708 0.4794742 -0.2752512 0.2343164 -1.1386656 0.0271164 -0.4076132 0.1446352 -0.5655054 0.1962801 -0.022614 0.0049471 -0.192509 0.2577418 -0.3611953 -0.0378316 -0.2546966 0.9125812 0.0520502 -0.293007 -0.1417918 -0.2173087 0.8931238 0.105547 -0.2893502 0.0406976 0.201354 1.3673206 0.5067916 0.1826002 0.645983 1.4514577 -0.8679686 0.3949991 -0.8507447 1.7186333 1.6933886 -0.3401152 0.4178017 -0.2484562 2.3059394 -0.0229751 0.6394957 0.0040522 0.5632193 0.0875292 0.0210258 -0.0231901 0.0357899 0.0016082 0.0390001 -0.0288495 -0.023306 0.0415619 0.083456 0.0199175 0.0039238 -0.0192819 -0.0088236 0.0077422 -0.0070155 0.0837527 -0.0057026 0.470362 0.0089276 -0.0091802 0.0181107 0.3142406 -0.0580698 -0.0180724 -0.0882171 0.3448327 0.419861 0.0587884 -0.0025551 -0.0279354 0.4314286 -0.0144495 -0.0051497 0.0362255 0.3698915 0.4376468 0.040964 -0.0622417 0.0226292 0.4433869 0.0271284 -0.0609331 0.0311911 0.3231496 0.3572165 0.0786453 -0.0338642 0.0705721 0.446136 0.0296738 -0.0367699 0.0352862 0.4221294 95.4755566|2.2993193|91.1683683|8.9839085|-6.3830709|81.5091916 0.000001953 -0.000005445 0.000026938 0.000003190 -0.000034729 -0.000002798 -0.000033793 -0.000028875 0.000045429 0.000010067 0.000049849 -0.000004821 0.000012834 -0.000019264 0.000063337 -0.000049322 0.000038284 -0.000030750 0.000000875 -0.000000804 -0.000035997 -0.000022120 0.000038146 0.000022523 0.000009229 0.000074630 -0.000083403 0.000062016 -0.000114883 0.000007780 0.000000363 0.000008548 0.000005066 0.000006938 -0.000007739 -0.000008442 0.000010921 0.000003095 0.000009015 -0.000018661 -0.000011103 -0.000010796 0.000000194 0.000016669 0.000018967 0.000005317 -0.000006380 -0.000022047 144.0392 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.459,-.2073,1.6425;.7512,-1.371,-.7276;-2.4954,-1.2135,.2753;1.7519,1.9671,.1475;-2.2634,.2297,-1.437;2.7819,-.0188,.423;-.6398,.3002,.3391;.5873,.0241,-.5607;-1.8864,-.2222,-.3779;1.8329,.6407,.0595;-.7706,1.3803,.4296;.4222,.4988,-1.533;-.3389,-1.1662,1.5929;1.5861,-1.633,-.3097;-3.2669,-1.5106,-.2378;2.5608,2.3196,.5581; Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(C4H6O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.459,-.2073,1.6425;.7512,-1.371,-.7276;-2.4954,-1.2135,.2753;1.7519,1.9671,.1475;-2.2634,.2297,-1.437;2.7819,-.0188,.423;-.6398,.3002,.3391;.5873,.0241,-.5607;-1.8864,-.2222,-.3779;1.8329,.6407,.0595;-.7706,1.3803,.4296;.4222,.4988,-1.533;-.3389,-1.1662,1.5929;1.5861,-1.633,-.3097;-3.2669,-1.5106,-.2378;2.5608,2.3196,.5581; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tartar-emetic CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 266 A 256 A 256 408 266 39 39 574.4139787846 16 16 16 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0147746888 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.904459 0.000000 2.651145 3.401594 0.000000 3.442507 3.593038 5.307709 0.000000 3.595856 3.486206 2.251384 4.653134 0.000000 3.467874 2.697464 5.412887 2.254034 5.383055 0.000000 1.410387 2.421941 2.395547 2.921522 2.407374 3.437640 0.000000 2.449988 1.414539 3.425450 2.373402 2.989480 2.405401 1.546561 0.000000 2.473802 2.898100 1.334214 4.278595 1.211657 4.740939 1.530040 2.492702 0.000000 2.911629 2.415899 4.713685 1.331779 4.380480 1.211479 2.511678 1.521987 3.843110 0.000000 2.022030 3.350318 3.118714 2.605185 2.652623 3.818147 1.091682 2.159667 2.113082 2.731749 0.000000 3.370290 2.062342 3.835906 2.597712 2.700741 3.108492 2.161481 1.094546 2.680260 2.132294 2.460016 0.000000 0.967634 2.571911 2.527570 4.034577 3.851287 3.524865 1.952684 2.629180 2.677630 3.214444 2.832667 3.622518 0.000000 3.166355 0.969678 4.144431 3.632814 4.422586 2.138412 3.018781 1.951015 3.748743 2.316692 3.896229 2.719562 2.746474 0.000000 3.621932 4.050219 0.973013 6.118079 2.339633 6.265021 3.242450 4.161074 1.893478 5.542971 3.877384 4.395962 3.470300 4.855001 0.000000 4.084151 4.306786 6.174797 0.973283 5.623293 2.352722 3.790768 3.227382 5.207210 1.896634 3.463725 3.501728 4.650784 4.162533 7.018995 0.000000 C4H6O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3166,.5997,1.5799;-.2572,1.1972,-1.2039;2.6884,.6173,.3955;-2.2367,-1.361,.3603;2.2507,-1.1998,-.8596;-2.6965,.7913,-.1263;.4891,-.3231,.5274;-.5075,-.0703,-.628;1.902,-.3601,-.0587;-1.9351,-.1508,-.1066;.3033,-1.3176,.9376;-.3766,-.8541,-1.3807;.4744,1.4933,1.2439;-1.0262,1.7647,-1.0403;3.563,.5483,-.0252;-3.1514,-1.3667,.6929; 2.4710092 0.8309420 0.8086817 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 NBasis= 256 RedAO= T EigKep= 1.07D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 266 266 266 266 266 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -607.639041627790 -607.639041628 1 6.055351292792e+02 -2.578192315316e+03 7.906108555178e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415430994 LenY= 1415359797 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT50.900S 2024-08-21T21:27:51.000 -19.19183 -19.18775 -19.14643 -19.14548 -19.14341 -19.13377 -10.33228 -10.32604 -10.25723 -10.25672 -1.13830 -1.13179 -1.06547 -1.05122 -1.04282 -1.03533 -0.79476 -0.72077 -0.64564 -0.62615 -0.56987 -0.54294 -0.52360 -0.52026 -0.51027 -0.48309 -0.47641 -0.45308 -0.44164 -0.42139 -0.41878 -0.38120 -0.37617 -0.35224 -0.34698 -0.34163 -0.31712 -0.30762 -0.28499 -0.03497 -0.01069 0.00184 0.01328 0.02255 0.03621 0.04322 0.05710 0.06717 0.06889 0.08482 0.09012 0.09494 0.10459 0.12619 0.13490 0.14513 0.15106 0.16148 0.16425 0.17004 0.17396 0.17622 0.18029 0.20046 0.20445 0.21143 0.21418 0.22094 0.23455 0.23747 0.24465 0.25238 0.26080 0.26723 0.27358 0.27765 0.28349 0.29111 0.29259 0.29615 0.30615 0.31539 0.31943 0.32364 0.33021 0.33809 0.34390 0.35614 0.36275 0.36873 0.38619 0.39531 0.41425 0.43022 0.46808 0.49154 0.52012 0.53565 0.54709 0.55355 0.56236 0.56992 0.59463 0.60014 0.62743 0.63301 0.65068 0.67382 0.68719 0.70782 0.71542 0.73282 0.74188 0.76554 0.82949 0.88037 0.92113 0.95187 0.98711 1.02331 1.03667 1.05062 1.08575 1.09069 1.10432 1.11006 1.12290 1.13905 1.15027 1.15510 1.16841 1.18173 1.18781 1.19529 1.21677 1.22498 1.24540 1.29235 1.30105 1.31832 1.34252 1.38021 1.43448 1.45313 1.45511 1.46951 1.49954 1.50854 1.52444 1.54692 1.56365 1.57362 1.59145 1.62108 1.63943 1.65570 1.67045 1.70604 1.73028 1.75102 1.77211 1.81293 1.82663 1.86757 1.89833 1.91222 1.97782 1.99824 2.01968 2.04848 2.08528 2.09666 2.11847 2.16508 2.18318 2.20181 2.24857 2.29423 2.47396 2.48761 2.55172 2.55851 2.60054 2.63138 2.64913 2.69798 2.75866 2.78450 2.82873 2.84416 2.85950 2.88935 2.91242 2.92008 2.95130 2.99746 3.03799 3.04596 3.06043 3.08283 3.09952 3.12671 3.14880 3.16732 3.18578 3.18883 3.20956 3.27267 3.31641 3.35152 3.36050 3.37264 3.42109 3.56646 3.59806 3.65107 3.66674 3.79037 3.79572 3.81794 3.87385 3.96066 3.98320 4.04553 4.05639 4.13749 4.15840 4.20233 4.95657 4.96906 5.02671 5.04076 5.05303 5.09974 5.13001 5.15480 5.31875 5.35189 5.36406 5.44251 5.54608 5.57170 5.71286 5.73046 5.83051 5.83703 23.75033 23.76081 23.78362 23.81565 49.84412 49.85999 49.90093 49.93282 49.98233 50.01508 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O C C C C H H H H H H -0.303946 -0.339141 -0.235563 -0.207202 -0.363050 -0.375456 0.272635 -0.369292 -0.012962 0.177240 0.236897 0.249441 0.295782 0.299683 0.332391 0.342541 0.00000 -0.7057 -0.3322 0.8717 1.1697 -48.0697 -57.4795 -64.3832 11.7910 0.6548 -2.9325 8.5744 -0.8354 -7.7390 11.7910 0.6548 -2.9325 27.2885 17.0875 -3.4580 -10.5206 -9.6518 13.6833 -11.8213 -3.0343 9.2691 -2.5046 -934.0861 -287.6907 -299.4490 170.9593 -38.3358 16.8649 -6.4173 -1.2226 -1.6114 -254.1747 -247.9076 -91.0618 -39.7523 8.9793 9.8497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 ALCAMI 2024-08-21T00:00:00.000 0 Wavefunction Tartar-emetic CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-607.6390416 RMSD=3.355e-09 Dipole=0.1700443,0.2928542,0.3116161 Quadrupole=2.048775,5.053019,-7.101794,8.6298419,-2.0195889,0.5174943 PG=C01 [X(C4H6O6)] 0 -0.458985355 -0.2073157664 1.642467363 0 0.7511986511 -1.3710035642 -0.7275895366 0 -2.4953831557 -1.2135252798 0.2752819841 0 1.7518745797 1.967080063 0.1474910855 0 -2.263431129 0.2297380929 -1.4370030974 0 2.7819400843 -0.0187971665 0.4230349996 0 -0.6398328142 0.3002482746 0.3390622374 0 0.587332321 0.0240700415 -0.560739445 0 -1.8864226845 -0.2222413883 -0.3779030134 0 1.8329189671 0.6406815152 0.059540866 0 -0.7706364448 1.3802764494 0.4296072753 0 0.4221553714 0.4988210556 -1.5330349734 0 -0.338908949 -1.1661877682 1.5928510008 0 1.5860531332 -1.6330339391 -0.3096983295 0 -3.2668727898 -1.5106490484 -0.2378208784 0 2.5608079585 2.3196107166 0.5581343021 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(C4H6O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.459,-.2073,1.6425;.7512,-1.371,-.7276;-2.4954,-1.2135,.2753;1.7519,1.9671,.1475;-2.2634,.2297,-1.437;2.7819,-.0188,.423;-.6398,.3002,.3391;.5873,.0241,-.5607;-1.8864,-.2222,-.3779;1.8329,.6407,.0595;-.7706,1.3803,.4296;.4222,.4988,-1.533;-.3389,-1.1662,1.5929;1.5861,-1.633,-.3097;-3.2669,-1.5106,-.2378;2.5608,2.3196,.5581; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Tartar-emetic CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 266 A 256 A 256 408 266 39 39 574.4139787846 16 16 16 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0147746888 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.904459 0.000000 2.651145 3.401594 0.000000 3.442507 3.593038 5.307709 0.000000 3.595856 3.486206 2.251384 4.653134 0.000000 3.467874 2.697464 5.412887 2.254034 5.383055 0.000000 1.410387 2.421941 2.395547 2.921522 2.407374 3.437640 0.000000 2.449988 1.414539 3.425450 2.373402 2.989480 2.405401 1.546561 0.000000 2.473802 2.898100 1.334214 4.278595 1.211657 4.740939 1.530040 2.492702 0.000000 2.911629 2.415899 4.713685 1.331779 4.380480 1.211479 2.511678 1.521987 3.843110 0.000000 2.022030 3.350318 3.118714 2.605185 2.652623 3.818147 1.091682 2.159667 2.113082 2.731749 0.000000 3.370290 2.062342 3.835906 2.597712 2.700741 3.108492 2.161481 1.094546 2.680260 2.132294 2.460016 0.000000 0.967634 2.571911 2.527570 4.034577 3.851287 3.524865 1.952684 2.629180 2.677630 3.214444 2.832667 3.622518 0.000000 3.166355 0.969678 4.144431 3.632814 4.422586 2.138412 3.018781 1.951015 3.748743 2.316692 3.896229 2.719562 2.746474 0.000000 3.621932 4.050219 0.973013 6.118079 2.339633 6.265021 3.242450 4.161074 1.893478 5.542971 3.877384 4.395962 3.470300 4.855001 0.000000 4.084151 4.306786 6.174797 0.973283 5.623293 2.352722 3.790768 3.227382 5.207210 1.896634 3.463725 3.501728 4.650784 4.162533 7.018995 0.000000 C4H6O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3166,.5997,1.5799;-.2572,1.1972,-1.2039;2.6884,.6173,.3955;-2.2367,-1.361,.3603;2.2507,-1.1998,-.8596;-2.6965,.7913,-.1263;.4891,-.3231,.5274;-.5075,-.0703,-.628;1.902,-.3601,-.0587;-1.9351,-.1508,-.1066;.3033,-1.3176,.9376;-.3766,-.8541,-1.3807;.4744,1.4933,1.2439;-1.0262,1.7647,-1.0403;3.563,.5483,-.0252;-3.1514,-1.3667,.6929; 2.4710092 0.8309420 0.8086817 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 NBasis= 256 RedAO= T EigKep= 1.07D-05 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 266 266 266 266 266 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -607.639041627790 -607.639041628 1 6.055351292792e+02 -2.578192315316e+03 7.906108555178e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415430994 LenY= 1415359797 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 1 Singlet-A 5.5383 223.87 0.0187 0.000 38 40 0.16155 39 40 0.61687 39 41 -0.20313 39 42 0.12069 -607.435512035 2 Singlet-A 5.9867 207.10 0.0027 0.000 37 40 0.57486 37 41 0.19323 37 42 -0.13180 38 40 0.16432 38 41 0.13370 39 41 0.20142 3 Singlet-A 6.1974 200.06 0.0411 0.000 38 40 0.52673 39 40 -0.30263 39 41 -0.31163 4 Singlet-A 6.5737 188.61 0.0027 0.000 37 40 -0.24686 38 40 0.35518 39 41 0.53665 5 Singlet-A 6.8819 180.16 0.0013 0.000 37 40 0.10193 38 40 -0.11743 39 41 0.11559 39 42 0.64767 6 Singlet-A 7.0335 176.28 0.0027 0.000 35 40 -0.13586 36 40 0.23305 37 41 -0.19971 38 40 0.12289 38 41 0.54684 39 42 0.15889 39 43 -0.10434 7 Singlet-A 7.2602 170.77 0.0081 0.000 35 40 0.23970 36 40 -0.35130 37 40 -0.19552 37 41 0.29735 38 41 0.36674 38 42 0.10023 8 Singlet-A 7.3576 168.51 0.0808 0.000 35 40 -0.19213 37 40 -0.10216 37 41 0.22729 38 42 -0.27946 39 43 0.46407 39 44 0.28514 9 Singlet-A 7.4608 166.18 0.0034 0.000 37 40 0.10775 37 41 -0.11068 38 42 0.34885 39 43 0.44509 39 44 -0.33248 10 Singlet-A 7.4832 165.68 0.0178 0.000 35 40 -0.11654 36 40 0.40902 37 41 0.45803 38 42 0.20609 39 43 -0.17893 PT1817.400S 2024-08-21T21:31:43.000 -19.19183 -19.18775 -19.14643 -19.14548 -19.14341 -19.13377 -10.33228 -10.32604 -10.25723 -10.25672 -1.13830 -1.13179 -1.06547 -1.05122 -1.04282 -1.03533 -0.79476 -0.72077 -0.64564 -0.62615 -0.56987 -0.54294 -0.52360 -0.52026 -0.51027 -0.48309 -0.47641 -0.45308 -0.44164 -0.42139 -0.41878 -0.38120 -0.37617 -0.35224 -0.34698 -0.34163 -0.31712 -0.30762 -0.28499 -0.03497 -0.01069 0.00184 0.01328 0.02255 0.03621 0.04322 0.05710 0.06717 0.06889 0.08482 0.09012 0.09494 0.10459 0.12619 0.13490 0.14513 0.15106 0.16148 0.16425 0.17004 0.17396 0.17622 0.18029 0.20046 0.20445 0.21143 0.21418 0.22094 0.23455 0.23747 0.24465 0.25238 0.26080 0.26723 0.27358 0.27765 0.28349 0.29111 0.29259 0.29615 0.30615 0.31539 0.31943 0.32364 0.33021 0.33809 0.34390 0.35614 0.36275 0.36873 0.38619 0.39531 0.41425 0.43022 0.46808 0.49154 0.52012 0.53565 0.54709 0.55355 0.56236 0.56992 0.59463 0.60014 0.62743 0.63301 0.65068 0.67382 0.68719 0.70782 0.71542 0.73282 0.74188 0.76554 0.82949 0.88037 0.92113 0.95187 0.98711 1.02331 1.03667 1.05062 1.08575 1.09069 1.10432 1.11006 1.12290 1.13905 1.15027 1.15510 1.16841 1.18173 1.18781 1.19529 1.21677 1.22498 1.24540 1.29235 1.30105 1.31832 1.34252 1.38021 1.43448 1.45313 1.45511 1.46951 1.49954 1.50854 1.52444 1.54692 1.56365 1.57362 1.59145 1.62108 1.63943 1.65570 1.67045 1.70604 1.73028 1.75102 1.77211 1.81293 1.82663 1.86757 1.89833 1.91222 1.97782 1.99824 2.01968 2.04848 2.08528 2.09666 2.11847 2.16508 2.18318 2.20181 2.24857 2.29423 2.47396 2.48761 2.55172 2.55851 2.60054 2.63138 2.64913 2.69798 2.75866 2.78450 2.82873 2.84416 2.85950 2.88935 2.91242 2.92008 2.95130 2.99746 3.03799 3.04596 3.06043 3.08283 3.09952 3.12671 3.14880 3.16732 3.18578 3.18883 3.20956 3.27267 3.31641 3.35152 3.36050 3.37264 3.42109 3.56646 3.59806 3.65107 3.66674 3.79037 3.79572 3.81794 3.87385 3.96066 3.98320 4.04553 4.05639 4.13749 4.15840 4.20233 4.95657 4.96906 5.02671 5.04076 5.05303 5.09974 5.13001 5.15480 5.31875 5.35189 5.36406 5.44251 5.54608 5.57170 5.71286 5.73046 5.83051 5.83703 23.75033 23.76081 23.78362 23.81565 49.84412 49.85999 49.90093 49.93282 49.98233 50.01508 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O C C C C H H H H H H -0.303946 -0.339141 -0.235563 -0.207202 -0.363050 -0.375456 0.272635 -0.369292 -0.012962 0.177240 0.236897 0.249441 0.295782 0.299683 0.332391 0.342541 -0.00000 -0.7057 -0.3322 0.8717 1.1697 -48.0697 -57.4795 -64.3832 11.7910 0.6548 -2.9325 8.5744 -0.8354 -7.7390 11.7910 0.6548 -2.9325 27.2885 17.0875 -3.4580 -10.5206 -9.6518 13.6833 -11.8213 -3.0343 9.2691 -2.5046 -934.0861 -287.6907 -299.4490 170.9593 -38.3358 16.8649 -6.4173 -1.2226 -1.6114 -254.1747 -247.9076 -91.0618 -39.7523 8.9793 9.8497 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 ALCAMI 2024-08-21T00:00:00.000 0 Electronicspectrum Tartar-emetic CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-607.6390416 RMSD=3.356e-09 PG=C01 [X(C4H6O6)] 0 -0.458985355 -0.2073157664 1.642467363 0 0.7511986511 -1.3710035642 -0.7275895366 0 -2.4953831557 -1.2135252798 0.2752819841 0 1.7518745797 1.967080063 0.1474910855 0 -2.263431129 0.2297380929 -1.4370030974 0 2.7819400843 -0.0187971665 0.4230349996 0 -0.6398328142 0.3002482746 0.3390622374 0 0.587332321 0.0240700415 -0.560739445 0 -1.8864226845 -0.2222413883 -0.3779030134 0 1.8329189671 0.6406815152 0.059540866 0 -0.7706364448 1.3802764494 0.4296072753 0 0.4221553714 0.4988210556 -1.5330349734 0 -0.338908949 -1.1661877682 1.5928510008 0 1.5860531332 -1.6330339391 -0.3096983295 0 -3.2668727898 -1.5106490484 -0.2378208784 0 2.5608079585 2.3196107166 0.5581343021 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 C1[X(C4H6O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.459,-.2073,1.6425;.7512,-1.371,-.7276;-2.4954,-1.2135,.2753;1.7519,1.9671,.1475;-2.2634,.2297,-1.437;2.7819,-.0188,.423;-.6398,.3002,.3391;.5873,.0241,-.5607;-1.8864,-.2222,-.3779;1.8329,.6407,.0595;-.7706,1.3803,.4296;.4222,.4988,-1.533;-.3389,-1.1662,1.5929;1.5861,-1.633,-.3097;-3.2669,-1.5106,-.2378;2.5608,2.3196,.5581; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tartar-emetic CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 504 A 444 A 444 646 504 39 39 574.4139787846 16 16 16 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0147746888 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.904459 0.000000 2.651145 3.401594 0.000000 3.442507 3.593038 5.307709 0.000000 3.595856 3.486206 2.251384 4.653134 0.000000 3.467874 2.697464 5.412887 2.254034 5.383055 0.000000 1.410387 2.421941 2.395547 2.921522 2.407374 3.437640 0.000000 2.449988 1.414539 3.425450 2.373402 2.989480 2.405401 1.546561 0.000000 2.473802 2.898100 1.334214 4.278595 1.211657 4.740939 1.530040 2.492702 0.000000 2.911629 2.415899 4.713685 1.331779 4.380480 1.211479 2.511678 1.521987 3.843110 0.000000 2.022030 3.350318 3.118714 2.605185 2.652623 3.818147 1.091682 2.159667 2.113082 2.731749 0.000000 3.370290 2.062342 3.835906 2.597712 2.700741 3.108492 2.161481 1.094546 2.680260 2.132294 2.460016 0.000000 0.967634 2.571911 2.527570 4.034577 3.851287 3.524865 1.952684 2.629180 2.677630 3.214444 2.832667 3.622518 0.000000 3.166355 0.969678 4.144431 3.632814 4.422586 2.138412 3.018781 1.951015 3.748743 2.316692 3.896229 2.719562 2.746474 0.000000 3.621932 4.050219 0.973013 6.118079 2.339633 6.265021 3.242450 4.161074 1.893478 5.542971 3.877384 4.395962 3.470300 4.855001 0.000000 4.084151 4.306786 6.174797 0.973283 5.623293 2.352722 3.790768 3.227382 5.207210 1.896634 3.463725 3.501728 4.650784 4.162533 7.018995 0.000000 C4H6O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0392 AuxInfo=1/0/N:7;8;9;10;1;2;3;4;5;6;11;12;13;14;15;16/rA:16nO0O0O0O0O0O0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.3166,.5997,1.5799;-.2572,1.1972,-1.2039;2.6884,.6173,.3955;-2.2367,-1.361,.3603;2.2507,-1.1998,-.8596;-2.6965,.7913,-.1263;.4891,-.3231,.5274;-.5075,-.0703,-.628;1.902,-.3601,-.0587;-1.9351,-.1508,-.1066;.3033,-1.3176,.9376;-.3766,-.8541,-1.3807;.4744,1.4933,1.2439;-1.0262,1.7647,-1.0403;3.563,.5483,-.0252;-3.1514,-1.3667,.6929; 2.4710092 0.8309420 0.8086817 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 NBasis= 444 RedAO= T EigKep= 8.21D-06 NBF= 444 NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444 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= 504 504 504 504 504 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -607.641307878892 -607.677383465830 -0.036075586939 -607.677403102953 -0.000019637122 -607.677635056145 -0.000231953192 -607.677663913067 -0.000028856922 -607.677666271112 -0.000002358045 -607.677666591700 -0.000000320588 -607.677666623819 -0.000000032119 -607.677666623901 -0.000000000082 -607.677666623994 -0.000000000093 -607.677666624 10 6.053247736530e+02 -2.578261613512e+03 7.908518843445e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060918 LenY= 1414806398 Requested convergence on RMS density matrix=1.00D-08 within 128 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. PT1260.600S 2024-08-21T21:34:22.000 -19.19060 -19.18665 -19.14589 -19.14480 -19.14091 -19.13150 -10.32822 -10.32228 -10.25449 -10.25404 -1.13381 -1.12754 -1.06191 -1.04743 -1.03868 -1.03172 -0.79221 -0.71801 -0.64256 -0.62335 -0.56691 -0.54019 -0.52167 -0.51806 -0.50846 -0.48083 -0.47459 -0.45161 -0.44012 -0.41992 -0.41735 -0.38037 -0.37500 -0.35095 -0.34600 -0.34075 -0.31528 -0.30669 -0.28389 -0.03296 -0.00954 0.00245 0.01282 0.02198 0.03534 0.04220 0.05607 0.06579 0.06769 0.08359 0.08865 0.09325 0.10354 0.12380 0.13304 0.14014 0.14773 0.15910 0.16072 0.16422 0.17023 0.17190 0.17765 0.19333 0.19930 0.20695 0.20878 0.21211 0.22695 0.23184 0.23865 0.24472 0.25040 0.25924 0.26407 0.26783 0.27745 0.28349 0.28904 0.29072 0.29864 0.30588 0.30797 0.30894 0.31914 0.32315 0.33166 0.33737 0.34602 0.35852 0.36693 0.37791 0.39145 0.40209 0.41811 0.42963 0.44575 0.45492 0.47276 0.47773 0.49132 0.50758 0.51565 0.52823 0.53749 0.54540 0.55678 0.56697 0.57165 0.57349 0.59428 0.60715 0.61567 0.64275 0.65503 0.66175 0.66966 0.68149 0.69105 0.69733 0.69861 0.71591 0.74093 0.76363 0.76911 0.77613 0.78591 0.81620 0.82056 0.83378 0.85714 0.87801 0.89278 0.92206 0.92652 0.93615 0.94584 0.95505 0.96347 0.97580 0.99571 0.99931 1.00878 1.01487 1.03579 1.04118 1.05548 1.06685 1.06928 1.07140 1.08837 1.09026 1.11250 1.11695 1.12831 1.13870 1.14341 1.15457 1.15715 1.16869 1.18779 1.19629 1.20892 1.22105 1.23567 1.24522 1.25117 1.27488 1.28651 1.29112 1.30001 1.31390 1.33005 1.34573 1.35534 1.37736 1.39404 1.40331 1.41013 1.41125 1.41370 1.42317 1.44948 1.45702 1.46239 1.47492 1.48526 1.51257 1.51762 1.53791 1.55311 1.58416 1.59423 1.62082 1.64812 1.66956 1.68859 1.71668 1.73210 1.75206 1.75929 1.78664 1.79901 1.81737 1.82977 1.86236 1.87234 1.88309 1.91674 1.94594 1.96828 1.99966 2.06042 2.06156 2.08704 2.10132 2.13037 2.17040 2.17713 2.23782 2.24861 2.26113 2.28459 2.34298 2.35913 2.38609 2.44474 2.47091 2.50097 2.61630 2.70535 2.75223 2.78331 2.78953 2.82371 2.83496 2.85654 2.86812 2.90593 2.91132 2.93060 2.94241 2.95580 2.99403 3.03349 3.07332 3.09078 3.10400 3.12197 3.14331 3.15974 3.18461 3.19893 3.21217 3.23253 3.24279 3.25060 3.28452 3.30495 3.31230 3.33248 3.35656 3.38180 3.40030 3.42637 3.46229 3.48734 3.50986 3.51307 3.53143 3.54338 3.56027 3.57155 3.58861 3.61061 3.63581 3.66060 3.67916 3.69272 3.70417 3.71943 3.74454 3.75778 3.76653 3.80637 3.81686 3.86934 3.87557 3.90114 3.95902 3.97996 4.01272 4.03788 4.07133 4.09957 4.10843 4.12703 4.13656 4.15422 4.18263 4.21224 4.22945 4.24915 4.28998 4.32471 4.34559 4.38291 4.40987 4.44753 4.52656 4.55531 4.55938 4.60521 4.64612 4.66104 4.67748 4.76164 4.78004 4.78929 4.83096 4.90951 5.02423 5.03708 5.05326 5.08297 5.10611 5.12022 5.13646 5.15985 5.18923 5.21671 5.23198 5.23759 5.27314 5.30084 5.34404 5.35758 5.37015 5.38404 5.41441 5.41854 5.44474 5.45554 5.46609 5.47020 5.47983 5.50240 5.52349 5.53262 5.54458 5.55690 5.56570 5.58062 5.60604 5.61944 5.63251 5.65809 5.67687 5.68756 5.70197 5.74477 5.78452 5.86486 5.90602 5.95989 5.99444 6.00908 6.01859 6.04842 6.08707 6.24313 6.32241 6.32825 6.41320 6.49490 6.51331 6.87271 6.89555 6.96014 6.96927 7.03923 7.04618 7.10637 7.12909 7.19339 7.22712 7.32935 7.34279 7.37712 7.48637 7.61938 7.64093 7.64785 7.68583 7.79493 7.88441 7.99401 8.04891 8.14629 8.32956 8.38274 8.55620 8.62805 8.80565 14.33718 14.34887 14.38010 14.38417 14.38878 14.40497 14.40818 14.41726 14.43297 14.46165 14.47158 14.49762 14.50371 14.50758 14.53431 14.54978 14.66330 14.66944 14.71344 14.73749 14.81520 14.82831 14.86182 14.87244 15.00625 15.02716 15.08923 15.13429 15.21247 15.22127 24.34033 24.45418 25.02524 25.03853 50.17305 50.18224 50.23544 50.25942 50.45807 50.46406 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O C C C C H H H H H H -0.749802 -0.782615 -0.582390 -0.585976 -0.829374 -0.806749 0.411235 0.243435 1.033732 1.001411 0.184402 0.200181 0.306329 0.325356 0.312438 0.318388 -0.00000 -0.6410 -0.3053 0.9488 1.1850 -48.3650 -57.1058 -63.7548 11.9144 0.6836 -2.9401 8.0435 -0.6973 -7.3463 11.9144 0.6836 -2.9401 26.8378 16.8678 -3.0161 -10.4188 -9.1373 13.8655 -11.3928 -2.8564 9.1428 -2.4227 -936.9879 -286.3111 -296.0866 169.4453 -37.1779 17.5521 -6.5912 -1.1571 -1.6819 -252.6949 -247.2118 -90.5522 -38.9345 8.6450 9.9550 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 ALCAMI 2024-08-21T00:00:00.000 0 Single Point Tartar-emetic CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-607.6776666 RMSD=7.492e-09 Dipole=0.1425134,0.2844599,0.340798 Quadrupole=1.6727493,5.1782864,-6.8510357,8.556401,-2.1544509,0.5512274 PG=C01 [X(C4H6O6)] 0 -0.458985355 -0.2073157664 1.642467363 0 0.7511986511 -1.3710035642 -0.7275895366 0 -2.4953831557 -1.2135252798 0.2752819841 0 1.7518745797 1.967080063 0.1474910855 0 -2.263431129 0.2297380929 -1.4370030974 0 2.7819400843 -0.0187971665 0.4230349996 0 -0.6398328142 0.3002482746 0.3390622374 0 0.587332321 0.0240700415 -0.560739445 0 -1.8864226845 -0.2222413883 -0.3779030134 0 1.8329189671 0.6406815152 0.059540866 0 -0.7706364448 1.3802764494 0.4296072753 0 0.4221553714 0.4988210556 -1.5330349734 0 -0.338908949 -1.1661877682 1.5928510008 0 1.5860531332 -1.6330339391 -0.3096983295 0 -3.2668727898 -1.5106490484 -0.2378208784 0 2.5608079585 2.3196107166 0.5581343021