Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.02 16-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 16 16 34 35 161 (5D, 7F) def2SVP 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] C1[X(C5H7O4)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC)gfprint gfinput 124.05109999999999 0 2 AuxInfo=1/0/N:1;2;4;9;13;5;6;7;8;3;10;11;12;14;15;16/rA:16nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.0653,.3973,0;-1.552,1.1233,1.2574;-1.9086,.6189,2.1311;-.012,1.1233,1.2574;-1.5886,1.0714,-1.1676;.4647,1.7974,.0898;.4647,1.7974,2.425;-3.4953,.3973,0;1.8947,1.7974,2.425;2.2514,2.5984,1.8118;2.2514,1.9279,3.4253;2.2514,.8658,2.0378;-3.972,1.7456,0;-3.8631,2.1623,.9795;-3.405,2.3243,-.6989;-5.0044,1.7589,-.2806; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=S2.log chk=S2.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 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=1,70=2101,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 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=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 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 12 12 1 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 4 4 7 8 9 9 9 13 13 13 2 5 8 3 4 6 7 9 13 10 11 12 14 15 16 1.54 1.43 1.43 1.07 1.54 1.43 1.43 1.43 1.43 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 2 2 5 1 1 3 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 1 1 1 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 5 8 8 3 4 4 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 5 5 8 8 2 5 1 1 3 3 2 6 4 4 4 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 7 7 7 8 8 8 2 2 2 2 8 8 4 4 4 4 7 7 9 9 9 13 13 13 3 4 3 4 13 13 6 7 6 7 9 9 10 11 12 14 15 16 -180.0 -60.0 60.0 -180.0 60.0 -60.0 59.9999 179.9999 179.9999 -60.0001 -179.9994 -59.9994 82.5681 -157.4319 -37.4319 -76.1482 43.8518 163.8518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 170 A 161 A 274 170 439.9939547575 16 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 19 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00249 0.00270 0.01224 0.01420 0.01888 0.02037 0.06243 0.06483 0.09089 0.10184 0.10508 0.10628 0.15477 0.15999 0.16011 0.16022 0.16096 0.16168 0.16495 0.20311 0.23570 0.25031 0.25183 0.25646 0.27108 0.27866 0.29213 0.36580 0.36850 0.36974 0.37200 0.37221 0.37229 0.37240 0.39011 0.40651 0.41620 0.42913 0.47037 0.87859 0.90013 -9.99386400e-09 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 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.77444 2.28533 2.52409 2.06120 2.77440 2.28530 2.52411 2.68657 2.68663 2.07722 2.06851 2.07718 2.07719 2.07722 2.06849 2.20447 1.92046 2.15825 2.06200 2.15912 2.06207 2.20442 1.92046 2.15830 2.03580 2.03575 1.93170 1.85381 1.93184 1.92235 1.90159 1.92241 1.93181 1.93169 1.85378 1.90152 1.92246 1.92246 3.09223 -0.04932 -0.04507 3.09657 3.13965 0.00222 -0.04988 3.09607 3.09175 -0.04548 3.13973 0.00236 1.05321 3.13965 -1.05696 -1.05614 1.05392 3.14045 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 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 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00008 0.00005 0.00000 -0.00002 0.00001 0.00004 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00003 0.00003 -0.00000 0.00002 0.00003 -0.00006 -0.00003 0.00003 0.00001 0.00006 0.00004 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00005 0.00015 -0.00007 -0.00015 -0.00010 -0.00035 -0.00005 -0.00030 0.00005 0.00010 0.00045 0.00031 0.00020 0.00006 -0.00005 -0.00018 0.00029 0.00031 0.00029 -0.00050 -0.00030 -0.00045 -0.00005 -0.00006 -0.00007 -0.00000 0.00002 0.00003 -0.00009 -0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00005 0.00002 0.00001 -0.00005 0.00004 0.00007 -0.00004 -0.00003 -0.00014 -0.00006 0.00002 -0.00004 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00005 -0.00005 0.00002 0.00005 -0.00005 0.00008 -0.00007 0.00005 0.00010 0.00007 0.00001 0.00012 0.00014 0.00025 0.00004 0.00014 -0.00010 -0.00011 -0.00012 -0.00008 -0.00013 -0.00008 -0.00003 0.00002 -0.00002 -0.00000 -0.00000 0.00004 -0.00005 -0.00003 -0.00007 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 -0.00008 -0.00002 0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00009 -0.00005 -0.00009 -0.00014 -0.00026 -0.00013 -0.00025 0.00015 0.00017 0.00046 0.00043 0.00034 0.00031 -0.00001 -0.00004 0.00020 0.00020 0.00017 -0.00058 -0.00043 -0.00053 2.77441 2.28535 2.52407 2.06120 2.77440 2.28535 2.52406 2.68654 2.68656 2.07722 2.06851 2.07718 2.07718 2.07721 2.06851 2.20446 1.92044 2.15827 2.06203 2.15911 2.06204 2.20446 1.92045 2.15827 2.03572 2.03573 1.93172 1.85379 1.93183 1.92237 1.90161 1.92240 1.93183 1.93171 1.85378 1.90162 1.92241 1.92236 3.09208 -0.04959 -0.04520 3.09632 3.13980 0.00238 -0.04942 3.09650 3.09209 -0.04517 3.13972 0.00232 1.05341 3.13985 -1.05679 -1.05672 1.05349 3.13992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.001495 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.821607e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 4 4 7 8 9 9 9 13 13 13 2 5 8 3 4 6 7 9 13 10 11 12 14 15 16 1.4682 1.2093 1.3357 1.0907 1.4681 1.2093 1.3357 1.4217 1.4217 1.0992 1.0946 1.0992 1.0992 1.0992 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 1 1 1 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 5 8 8 3 4 4 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 126.3066 110.0341 123.6589 118.1437 123.7086 118.1477 126.3041 110.034 123.6614 116.6429 116.6396 110.6785 106.2156 110.686 110.1427 108.9532 110.1461 110.6845 110.6774 106.214 108.9492 110.1487 110.1486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 8 2 5 1 1 3 3 2 6 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 4 4 7 7 7 8 8 2 2 2 2 8 8 4 4 4 4 7 7 9 9 9 13 13 3 4 3 4 13 13 6 7 6 7 9 9 10 11 12 14 15 177.1716 -2.826 -2.5822 177.4202 179.8886 0.127 -2.858 177.3919 177.1444 -2.6057 179.8935 0.1354 60.3447 179.8885 -60.5594 -60.5123 60.385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0058544384 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:1;2;4;9;13;5;6;7;8;3;10;11;12;14;15;16/rA:16nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.0653,.3973,0;-1.552,1.1233,1.2574;-1.9086,.6189,2.1311;-.012,1.1233,1.2574;-1.5886,1.0714,-1.1676;.4647,1.7974,.0898;.4647,1.7974,2.425;-3.4953,.3973,0;1.8947,1.7974,2.425;2.2514,2.5984,1.8118;2.2514,1.9278,3.4253;2.2514,.8658,2.0378;-3.972,1.7456,0;-3.8631,2.1623,.9795;-3.405,2.3243,-.6989;-5.0044,1.7588,-.2806; 0.000000 1.540000 0.000000 2.148263 1.070000 0.000000 2.514809 1.540000 2.148263 0.000000 1.430000 2.425827 3.344887 2.892951 0.000000 2.892950 2.425826 3.344887 1.430000 2.514808 0.000000 3.773817 2.425826 2.666084 1.430000 4.201174 2.335180 0.000000 1.430000 2.425826 2.666083 3.773817 2.335180 4.201173 4.849989 0.000000 4.849989 3.700973 3.992576 2.335180 5.056408 2.738235 1.430000 6.073952 0.000000 5.173131 4.116896 4.618034 2.757935 5.094532 2.607522 2.051796 6.414969 1.070000 0.000000 5.719186 4.451136 4.549094 3.235727 6.047640 3.786132 2.051796 6.862919 1.070000 1.747303 0.000000 4.796448 3.891107 4.168374 2.407909 5.006254 2.802623 2.051796 6.115268 1.070000 1.747303 1.747303 0.000000 2.335180 2.797261 3.173027 4.201174 2.738242 4.437879 5.056411 1.430000 6.348309 6.537578 7.106051 6.607308 0.000000 2.703112 2.549195 2.743806 3.998554 3.312598 4.433388 4.577443 2.051796 5.947731 6.186292 6.589724 6.339424 1.070000 0.000000 2.448763 2.950119 3.627139 4.096593 2.255763 3.984231 5.001071 2.051796 6.174369 6.194589 7.011456 6.450658 1.070000 1.747303 0.000000 3.251294 3.832602 4.086491 5.262515 3.595418 5.481804 6.101891 2.051796 7.410781 7.598008 8.149171 7.669364 1.070000 1.747303 1.747303 0.000000 C5H7O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:1;2;4;9;13;5;6;7;8;3;10;11;12;14;15;16/rA:16nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.3068,.2458,-.73;-.2053,-.6795,-.1804;-.2082,-1.6003,-.7254;1.1654,.0051,-.3365;-1.3029,1.4764,-.0016;1.1693,1.2357,.3918;2.1882,-.8541,.1738;-2.5795,-.3898,-.585;3.4609,-.2184,.0288;3.6167,.4578,.8433;4.2321,-.9601,.0285;3.4862,.3228,-.8939;-2.8254,-.6541,.7987;-2.2461,-1.4985,1.109;-2.5492,.2009,1.3797;-3.865,-.8625,.9427; 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5.6704443 0.7347216 0.6562133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:1;2;4;9;13;5;6;7;8;3;10;11;12;14;15;16/rA:16nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.1788,1.5697,.2569;-1.2438,1.3332,1.3638;-1.6511,.999,2.3188;.2083,1.5222,1.258;-1.8959,1.9855,-.843;.8186,1.8393,.2632;.7875,1.2859,2.438;-3.4223,1.2617,.6348;2.201,1.428,2.494;2.4986,2.454,2.2352;2.4905,1.2002,3.5248;2.6892,.7289,1.8003;-4.4465,1.4432,-.3345;-4.5024,2.4953,-.6478;-4.2593,.8173,-1.2186;-5.3815,1.1434,.1492; 0.000000 1.468150 0.000000 2.203577 1.090741 0.000000 2.588974 1.468146 2.203769 0.000000 1.209408 2.391810 3.321189 3.009427 0.000000 3.009466 2.391756 3.321260 1.209314 2.934892 0.000000 3.692858 2.298363 2.458369 1.335623 4.296014 2.244314 0.000000 1.335693 2.298405 2.458066 3.692939 2.244503 4.296142 4.579875 0.000000 4.920095 3.626659 3.879860 2.346779 5.313306 2.656429 1.421659 5.925022 0.000000 5.154993 4.002612 4.398196 2.658716 5.385816 2.662548 2.081641 6.248234 1.099228 0.000000 5.711188 4.316479 4.318264 3.232684 6.239765 3.720392 2.021945 6.581544 1.094604 1.798619 0.000000 5.175579 4.002996 4.379514 2.660480 5.439630 2.663618 2.081657 6.244444 1.099193 1.789241 1.798707 0.000000 2.346928 3.626790 3.879619 4.920294 2.656685 5.313638 5.925086 1.421753 7.224219 7.473911 7.941918 7.482347 0.000000 2.659790 4.001997 4.378353 5.173996 2.663058 5.438131 6.242515 2.081748 7.479711 7.571536 8.245510 7.799560 1.099226 0.000000 2.659262 4.003548 4.398750 5.156552 2.662958 5.387509 6.249918 2.081596 7.476089 7.763843 8.258676 7.576532 1.099216 1.788979 0.000000 3.232715 4.316471 4.317843 5.711275 3.720569 6.240007 6.581486 2.021898 7.941839 8.256204 8.565346 8.248265 1.094556 1.798802 1.798950 0.000000 C5H7O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:1;2;4;9;13;5;6;7;8;3;10;11;12;14;15;16/rA:16nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.2944,.1003,.0165;0,-.5923,-.0014;-.0002,-1.6831,-.0018;1.2944,.1003,-.0178;-1.4658,1.2964,.0676;1.466,1.2963,-.0682;2.2897,-.7892,.0261;-2.2898,-.7892,-.0271;3.612,-.2671,.0154;3.7791,.3847,.8846;4.2823,-1.1314,.058;3.7946,.3087,-.903;-3.6122,-.2671,-.0123;-3.7921,.3084,.9068;-3.7815,.3854,-.8805;-4.2823,-1.1315,-.0534; 5.6697882 0.7345763 0.6560759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:1;2;4;9;13;5;6;7;8;3;10;11;12;14;15;16/rA:16nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.179,1.5709,.2571;-1.2439,1.3347,1.3641;-1.6511,1.0003,2.3191;.2083,1.5233,1.2582;-1.8963,1.9865,-.8428;.8185,1.8406,.2635;.7876,1.2866,2.4382;-3.4225,1.2627,.635;2.2013,1.4271,2.4939;2.4998,2.4529,2.2353;2.4907,1.1988,3.5246;2.6887,.7277,1.8;-4.4465,1.4424,-.3348;-4.5035,2.4943,-.6488;-4.2586,.8159,-1.2182;-5.3814,1.142,.1486; 0.000000 1.468169 0.000000 2.203619 1.090739 0.000000 2.589102 1.468149 2.203646 0.000000 1.209344 2.391783 3.321173 3.009621 0.000000 3.009574 2.391728 3.321155 1.209331 2.935111 0.000000 3.693084 2.298513 2.458335 1.335702 4.296300 2.244384 0.000000 1.335688 2.298519 2.458269 3.693077 2.244356 4.296249 4.580125 0.000000 4.920433 3.626858 3.879828 2.346982 5.313797 2.656700 1.421673 5.925328 0.000000 5.155840 4.003097 4.398518 2.659003 5.386836 2.662729 2.081611 6.249147 1.099216 0.000000 5.711493 4.316672 4.318222 3.232875 6.240218 3.720653 2.021994 6.581817 1.094610 1.798644 0.000000 5.175488 4.002923 4.379148 2.660612 5.439737 2.664044 2.081687 6.244198 1.099196 1.789240 1.798666 0.000000 2.346956 3.626873 3.879794 4.920421 2.656593 5.313726 5.925332 1.421704 7.224543 7.475122 7.942212 7.481858 0.000000 2.660227 4.002686 4.379130 5.174992 2.663333 5.439045 6.243765 2.081700 7.481297 7.574098 8.247125 7.800337 1.099202 0.000000 2.659235 4.003266 4.398422 5.156176 2.663072 5.387218 6.249468 2.081623 7.475554 7.764246 8.258016 7.575128 1.099215 1.789200 0.000000 3.232832 4.316676 4.318166 5.711487 3.720537 6.240166 6.581822 2.021989 7.942214 8.257542 8.565692 8.247726 1.094596 1.798687 1.798697 0.000000 C5H7O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:1;2;4;9;13;5;6;7;8;3;10;11;12;14;15;16/rA:16nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.2944,.1003,.0171;0,-.5922,-.0003;0,-1.683,-.0005;1.2944,.1003,-.0173;-1.466,1.2964,.0677;1.466,1.2964,-.0678;2.2899,-.7891,.0264;-2.2899,-.7892,-.0264;3.6123,-.2672,.0141;3.7802,.385,.8828;4.2825,-1.1316,.0565;3.7941,.3081,-.9047;-3.6122,-.2672,-.0137;-3.7935,.3087,.9049;-3.7807,.3846,-.8826;-4.2825,-1.1316,-.0552; 5.6699816 0.7344986 0.6560157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:1;2;4;9;13;5;6;7;8;3;10;11;12;14;15;16/rA:16nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.179,1.5709,.2571;-1.2439,1.3347,1.3641;-1.6511,1.0003,2.3191;.2083,1.5233,1.2582;-1.8963,1.9865,-.8428;.8185,1.8406,.2635;.7876,1.2866,2.4382;-3.4225,1.2627,.635;2.2013,1.4271,2.4939;2.4998,2.4529,2.2353;2.4907,1.1988,3.5246;2.6887,.7277,1.8;-4.4465,1.4424,-.3348;-4.5035,2.4943,-.6488;-4.2586,.8159,-1.2182;-5.3814,1.142,.1486; 0.000000 1.468169 0.000000 2.203619 1.090739 0.000000 2.589102 1.468149 2.203646 0.000000 1.209344 2.391783 3.321173 3.009621 0.000000 3.009574 2.391728 3.321155 1.209331 2.935111 0.000000 3.693084 2.298513 2.458335 1.335702 4.296300 2.244384 0.000000 1.335688 2.298519 2.458269 3.693077 2.244356 4.296249 4.580125 0.000000 4.920433 3.626858 3.879828 2.346982 5.313797 2.656700 1.421673 5.925328 0.000000 5.155840 4.003097 4.398518 2.659003 5.386836 2.662729 2.081611 6.249147 1.099216 0.000000 5.711493 4.316672 4.318222 3.232875 6.240218 3.720653 2.021994 6.581817 1.094610 1.798644 0.000000 5.175488 4.002923 4.379148 2.660612 5.439737 2.664044 2.081687 6.244198 1.099196 1.789240 1.798666 0.000000 2.346956 3.626873 3.879794 4.920421 2.656593 5.313726 5.925332 1.421704 7.224543 7.475122 7.942212 7.481858 0.000000 2.660227 4.002686 4.379130 5.174992 2.663333 5.439045 6.243765 2.081700 7.481297 7.574098 8.247125 7.800337 1.099202 0.000000 2.659235 4.003266 4.398422 5.156176 2.663072 5.387218 6.249468 2.081623 7.475554 7.764246 8.258016 7.575128 1.099215 1.789200 0.000000 3.232832 4.316676 4.318166 5.711487 3.720537 6.240166 6.581822 2.021989 7.942214 8.257542 8.565692 8.247726 1.094596 1.798687 1.798697 0.000000 C5H7O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:1;2;4;9;13;5;6;7;8;3;10;11;12;14;15;16/rA:16nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.2944,.1003,.0171;0,-.5922,-.0003;0,-1.683,-.0005;1.2944,.1003,-.0173;-1.466,1.2964,.0677;1.466,1.2964,-.0678;2.2899,-.7891,.0264;-2.2899,-.7892,-.0264;3.6123,-.2672,.0141;3.7802,.385,.8828;4.2825,-1.1316,.0565;3.7941,.3081,-.9047;-3.6122,-.2672,-.0137;-3.7935,.3087,.9049;-3.7807,.3846,-.8826;-4.2825,-1.1316,-.0552; 5.6699816 0.7344986 0.6560157 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= 170 170 170 170 170 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 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= 170 170 170 170 170 MxSgAt= 16 MxSgA2= 16. 1 0.7742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C O O O O C H H H C H H H 13 13 1 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.35314 0.55108 0.00260 -0.25471 0.20239 0.16960 -0.02855 -0.10171 -0.00631 -0.00103 -0.00028 0.00039 -0.01514 0.00221 0.00053 0.00013 -397.00060 619.52345 11.62656 -286.34102 -122.69096 -102.81338 17.30419 61.65487 -7.09834 -4.61594 -1.25031 1.75293 -17.02427 9.87797 2.36102 0.58004 -141.65969 221.06137 4.14864 -102.17360 -43.77918 -36.68637 6.17456 21.99999 -2.53287 -1.64708 -0.44614 0.62549 -6.07468 3.52471 0.84247 0.20697 -132.42514 206.65078 3.87820 -95.51308 -40.92530 -34.29485 5.77206 20.56585 -2.36775 -1.53971 -0.41706 0.58471 -5.67869 3.29494 0.78755 0.19348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.203422 -0.284816 -0.044671 0.149020 -1.004602 -0.590059 0.178690 0.067119 -0.003028 0.006899 -0.000518 -0.001509 0.018071 0.009681 0.008791 0.003161 0.203075 -0.321115 0.036060 0.150383 -0.247320 -0.286265 0.178491 0.003535 0.001659 -0.002369 0.001048 0.000336 0.015607 -0.001103 0.000356 0.000575 -0.406497 0.605931 0.008612 -0.299403 1.251921 0.876324 -0.357181 -0.070654 0.001370 -0.004531 -0.000530 0.001174 -0.033678 -0.008577 -0.009146 -0.003736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.012568 -0.006668 0.003813 -0.022909 -0.392866 0.483218 -0.025627 0.012660 -0.003916 -0.004691 -0.001148 -0.004264 -0.007478 0.006382 0.005447 0.002047 0.074304 -0.162597 -0.005730 0.078884 0.800298 -0.851801 0.009837 0.019179 -0.006977 -0.000765 -0.000834 -0.003093 0.011617 -0.005191 -0.009186 -0.000219 0.138227 0.002973 0.035766 0.121545 -1.479131 -1.178763 0.021881 0.081176 -0.000524 -0.001696 0.000344 0.002257 0.015417 -0.001842 -0.006300 0.000281 -0.1153 -0.2093 0.971 0.981 -0.1776 0.0782 0.1561 0.9616 0.2258 -0.4451 0.2116 0.2335 -59.73 28.397 31.333 -21.313 10.133 11.18 -19.924 9.472 10.451 1 C 13 0.4779 0.8747 0.0807 0.861 -0.4847 0.1544 -0.1742 0.0043 0.9847 -0.3245 -0.3102 0.6347 -43.543 -41.628 85.171 -15.537 -14.854 30.391 -14.524 -13.886 28.41 2 C 13 0.9751 -0.1248 0.1833 -0.2217 -0.5526 0.8034 -0.001 0.824 0.5665 -0.0462 -0.0144 0.0606 -24.669 -7.688 32.357 -8.803 -2.743 11.546 -8.229 -2.564 10.793 3 H 1 -0.1643 -0.2428 0.9561 0.9755 0.1039 0.194 -0.1464 0.9645 0.2197 -0.3438 0.1623 0.1816 -46.138 21.775 24.362 -16.463 7.77 8.693 -15.39 7.263 8.126 4 C 13 0.8226 -0.3389 -0.4567 0.5093 0.7962 0.3266 0.2529 -0.5013 0.8275 -1.2871 -1.1055 2.3926 93.132 79.992 -173.124 33.232 28.543 -61.775 31.066 26.682 -57.748 5 O 17 0.4136 0.6814 0.6038 0.8381 -0.544 0.0399 -0.3557 -0.4896 0.7961 -1.0375 -0.9443 1.9817 75.07 68.326 -143.396 26.787 24.38 -51.167 25.04 22.791 -47.832 6 O 17 -0.0203 -0.0417 0.9989 0.7103 0.7026 0.0437 -0.7036 0.7104 0.0154 -0.3583 0.1539 0.2043 25.926 -11.139 -14.786 9.251 -3.975 -5.276 8.648 -3.716 -4.932 7 O 17 -0.0494 -0.535 0.8434 -0.6023 0.6896 0.4022 0.7968 0.4881 0.3563 -0.1233 0.0398 0.0835 8.92 -2.881 -6.038 3.183 -1.028 -2.155 2.975 -0.961 -2.014 8 O 17 0.7885 0.3081 0.5323 -0.0204 0.8781 -0.4781 -0.6147 0.3661 0.6986 -0.0093 0.002 0.0072 -1.244 0.273 0.971 -0.444 0.097 0.346 -0.415 0.091 0.324 9 C 13 0.2674 0.6335 0.726 -0.277 -0.6711 0.6876 0.9229 -0.385 -0.004 -0.0063 -0.0026 0.0089 -3.358 -1.37 4.727 -1.198 -0.489 1.687 -1.12 -0.457 1.577 10 H 1 0.7804 0.2734 0.5623 -0.3808 -0.5054 0.7743 -0.4959 0.8184 0.2903 -0.0015 -3.0E-4 0.0019 -0.811 -0.184 0.995 -0.29 -0.065 0.355 -0.271 -0.061 0.332 11 H 1 0.812 0.5478 0.2015 0.1976 -0.5828 0.7882 -0.5492 0.6002 0.5815 -0.0052 -0.0013 0.0064 -2.75 -0.678 3.428 -0.981 -0.242 1.223 -0.917 -0.226 1.144 12 H 1 -0.2192 -0.2829 0.9338 0.6427 0.6782 0.3563 0.7341 -0.6782 -0.0332 -0.0411 0.0166 0.0245 -5.512 2.23 3.282 -1.967 0.796 1.171 -1.839 0.744 1.095 13 C 13 0.2488 0.0221 0.9683 -0.3955 0.9149 0.0808 0.8841 0.403 -0.2364 -0.01 -0.004 0.014 -5.311 -2.147 7.458 -1.895 -0.766 2.661 -1.771 -0.716 2.488 14 H 1 0.2977 0.2846 0.9112 -0.5096 0.8545 -0.1004 0.8072 0.4345 -0.3995 -0.0141 -0.0022 0.0163 -7.532 -1.149 8.68 -2.687 -0.41 3.097 -2.512 -0.383 2.895 15 H 1 7.19576392e-01 -1.52320026e+00 -2.63211334e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 1 6 8 8 8 8 6 1 1 1 6 1 1 1 -0.032626328 0.174292986 -0.074462846 0.075787856 -0.118916964 -0.046914655 -0.021259737 0.011623165 0.026129486 -0.010896857 0.202347598 -0.067641195 -0.035242660 -0.091978202 0.086687291 -0.017625827 -0.091037763 0.105199515 -0.002469730 -0.068177605 -0.032397460 0.044118199 -0.023824351 0.000660932 -0.014602326 0.007401503 0.001298128 0.008285201 0.014899185 -0.011876281 0.002049336 0.002322123 0.019323489 0.010025273 -0.016349511 -0.005720988 0.003276550 -0.020158849 -0.003386393 0.001542863 0.010040141 0.021742637 0.008324380 0.011778735 -0.014139074 -0.018686191 -0.004262191 -0.004502589 0.202347598 0.056709645 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 0.8909 0.7711 0.7648 0.7622 0.7621 0.7635 0.7635 0.7599 0.7577 0.7591 0.7587 0.7588 0.7587 0.7587 0.7587 0.7587 0.7587 open 1 1 1 -495.085123438527 -495.085125055896 -0.000001617369 -495.085125160271 -0.000000104375 -495.085125162786 -0.000000002515 -495.085125163750 -0.000000000963 -495.085125163848 -0.000000000098 -495.085125163877 -0.000000000030 -495.085125163885 -0.000000000007 -495.085125163885 -0.000000000001 -495.085125164 9 0.7587 4.909105257715e+02 -2.045703664951e+03 6.166419027694e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145663834 LenY= 3145634493 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. 0.7587 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C O O O O C H H H C H H H 13 13 1 13 17 17 17 17 13 1 1 1 13 1 1 1 -0.05359 0.16251 -0.01224 -0.05358 0.04137 0.04137 0.00201 0.00201 -0.00204 0.00121 0.00002 0.00123 -0.00204 0.00123 0.00121 0.00002 -60.23994 182.69645 -54.69011 -60.23900 -25.07856 -25.08005 -1.21800 -1.21663 -2.29466 5.42536 0.08779 5.49446 -2.29503 5.49008 5.43004 0.08793 -21.49511 65.19064 -19.51479 -21.49477 -8.94866 -8.94919 -0.43461 -0.43412 -0.81879 1.93590 0.03133 1.96056 -0.81892 1.95900 1.93757 0.03138 -20.09388 60.94098 -18.24266 -20.09357 -8.36531 -8.36580 -0.40628 -0.40582 -0.76542 1.80971 0.02929 1.83275 -0.76554 1.83129 1.81127 0.02933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.029247 -0.477827 -0.060395 0.029247 -0.244588 -0.244597 -0.050876 -0.050884 0.003022 0.003583 0.003285 0.003614 0.003021 0.003614 0.003583 0.003285 0.027461 -0.469431 0.066520 0.027462 -0.235666 -0.235679 -0.069327 -0.069326 -0.003207 -0.001596 -0.001470 -0.001700 -0.003207 -0.001700 -0.001596 -0.001470 -0.056708 0.947258 -0.006125 -0.056709 0.480254 0.480277 0.120203 0.120210 0.000185 -0.001987 -0.001815 -0.001914 0.000186 -0.001915 -0.001987 -0.001815 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.014163 -0.000006 0.000003 0.014164 -0.002164 0.002173 -0.001062 0.001062 -0.000609 0.000674 -0.001117 0.000478 0.000609 -0.000478 -0.000674 0.001117 -0.000203 0.016953 0.000518 -0.000180 0.015383 0.015537 -0.006678 -0.006589 -0.000338 0.001752 0.000062 -0.001685 -0.000336 -0.001686 0.001751 0.000060 0.003427 -0.000391 0.000021 -0.003411 -0.036718 0.036738 0.004369 -0.004442 0.000076 0.000482 -0.000036 -0.000494 -0.000076 0.000495 -0.000481 0.000035 -0.0044 -0.0414 0.9991 0.6862 0.7266 0.0331 0.7274 -0.6858 -0.0252 -0.0568 0.0142 0.0426 -7.629 1.911 5.718 -2.722 0.682 2.04 -2.545 0.637 1.907 1 C 13 0.9999 1.0E-4 -0.0119 -1.0E-4 1.0 3.0E-4 0.0119 -3.0E-4 0.9999 -0.478 -0.4694 0.9475 -64.147 -62.993 127.14 -22.889 -22.478 45.367 -21.397 -21.012 42.409 2 C 13 1.0 -0.0 -0.0095 0.0095 -3.0E-4 1.0 0.0 1.0 3.0E-4 -0.0604 -0.0061 0.0665 -32.227 -3.265 35.492 -11.499 -1.165 12.664 -10.75 -1.089 11.839 3 H 1 -0.0047 0.0412 0.9991 -0.6862 0.7266 -0.0332 0.7274 0.6858 -0.0249 -0.0568 0.0142 0.0426 -7.629 1.911 5.718 -2.722 0.682 2.04 -2.545 0.637 1.907 4 C 13 0.9839 0.1784 -0.0118 -0.1776 0.9826 0.0541 0.0213 -0.0511 0.9985 -0.2452 -0.2373 0.4825 17.74 17.171 -34.911 6.33 6.127 -12.457 5.917 5.727 -11.645 5 O 17 0.9839 -0.1785 -0.012 0.1776 0.9826 -0.0542 0.0215 0.0511 0.9985 -0.2452 -0.2373 0.4825 17.741 17.172 -34.913 6.33 6.127 -12.458 5.918 5.728 -11.646 6 O 17 0.0494 0.9986 -0.0213 0.998 -0.0485 0.0401 -0.0391 0.0232 0.999 -0.0695 -0.0511 0.1206 5.027 3.697 -8.724 1.794 1.319 -3.113 1.677 1.233 -2.91 7 O 17 -0.0494 0.9985 0.0217 0.998 0.0485 0.0396 -0.0385 -0.0236 0.999 -0.0695 -0.0511 0.1206 5.027 3.697 -8.724 1.794 1.319 -3.113 1.677 1.233 -2.91 8 O 17 0.0957 0.9953 -0.0126 0.117 0.0014 0.9931 0.9885 -0.0966 -0.1163 -0.0033 1.0E-4 0.0031 -0.438 0.019 0.419 -0.156 0.007 0.149 -0.146 0.006 0.14 9 C 13 -0.2312 -0.2958 0.9268 -0.207 0.9458 0.2502 0.9506 0.134 0.2799 -0.0026 -0.0016 0.0042 -1.375 -0.862 2.238 -0.491 -0.308 0.798 -0.459 -0.288 0.746 10 H 1 0.0325 0.2032 0.9786 0.2158 0.9546 -0.2054 0.9759 -0.2179 0.0128 -0.0018 -0.0017 0.0035 -0.971 -0.915 1.886 -0.347 -0.326 0.673 -0.324 -0.305 0.629 11 H 1 0.2124 0.403 0.8902 -0.2007 0.9096 -0.3639 0.9564 0.1014 -0.2741 -0.0025 -0.0016 0.0041 -1.355 -0.858 2.213 -0.484 -0.306 0.79 -0.452 -0.286 0.738 12 H 1 -0.0958 0.9953 0.0126 0.1163 -0.0014 0.9932 0.9886 0.0966 -0.1157 -0.0033 1.0E-4 0.0031 -0.438 0.02 0.419 -0.156 0.007 0.149 -0.146 0.007 0.14 13 C 13 0.2127 -0.4025 0.8904 0.2007 0.9098 0.3633 0.9563 -0.1014 -0.2743 -0.0025 -0.0016 0.0041 -1.356 -0.858 2.214 -0.484 -0.306 0.79 -0.452 -0.286 0.738 14 H 1 -0.231 0.2962 0.9268 0.207 0.9457 -0.2507 0.9507 -0.134 0.2798 -0.0026 -0.0016 0.0042 -1.375 -0.862 2.237 -0.491 -0.308 0.798 -0.459 -0.288 0.746 15 H 1 PT15455.400S 2026-01-16T15:45:08.000 -19.31403 -19.31399 -19.26099 -19.26096 -10.44443 -10.44443 -10.36197 -10.35543 -10.35542 -1.21963 -1.21495 -1.12721 -1.12070 -0.90765 -0.84368 -0.79569 -0.69201 -0.65616 -0.62322 -0.61109 -0.59732 -0.58360 -0.57156 -0.56049 -0.52576 -0.51282 -0.50862 -0.49053 -0.45397 -0.45002 -0.40720 -0.40421 -0.39214 -0.37453 -0.35620 0.06480 0.14754 0.16115 0.16373 0.18383 0.19565 0.21153 0.21544 0.21930 0.22367 0.22569 0.29978 0.30020 0.33855 0.36907 0.40420 0.47560 0.49611 0.51564 0.53054 0.53558 0.55084 0.55315 0.55428 0.58052 0.62878 0.65337 0.67340 0.68047 0.69644 0.71233 0.73011 0.73162 0.73802 0.73816 0.74035 0.74824 0.75847 0.77917 0.79603 0.82900 0.86128 0.88909 0.95194 1.03286 1.04387 1.06555 1.07507 1.13627 1.13798 1.14240 1.15503 1.21101 1.30432 1.30590 1.32675 1.34007 1.37414 1.38154 1.39619 1.50809 1.50842 1.59452 1.59520 1.59528 1.64926 1.65032 1.66717 1.72032 1.74013 1.78354 1.80306 1.80591 1.83460 1.84437 1.85800 1.86176 1.91559 1.91888 1.93670 1.97785 1.97790 2.01565 2.03884 2.05438 2.09273 2.14873 2.22222 2.23351 2.24057 2.27815 2.34866 2.37480 2.39769 2.39951 2.45606 2.46762 2.61484 2.66240 2.70293 2.70566 2.74215 2.74450 2.76116 2.76959 2.82005 2.88004 2.88100 2.96546 2.97041 2.97414 3.00701 3.04902 3.05744 3.11534 3.13315 3.22957 3.28057 3.30001 3.30805 3.48635 3.54036 3.66167 3.69745 3.77105 3.79838 -19.31330 -19.31326 -19.25808 -19.25804 -10.44565 -10.44564 -10.35546 -10.35545 -10.35174 -1.21699 -1.21291 -1.12237 -1.11562 -0.88576 -0.84262 -0.78563 -0.68855 -0.65498 -0.62064 -0.60245 -0.58832 -0.57996 -0.56832 -0.55564 -0.52231 -0.50623 -0.49790 -0.48245 -0.45247 -0.44864 -0.39457 -0.39280 -0.38677 -0.36970 -0.08142 0.07823 0.16174 0.16380 0.17778 0.18825 0.19921 0.21162 0.21588 0.21967 0.22385 0.22734 0.30063 0.30359 0.34252 0.36969 0.42265 0.47551 0.49828 0.51973 0.53086 0.53543 0.55539 0.55626 0.56602 0.58121 0.62646 0.67547 0.67916 0.68444 0.69947 0.71469 0.73043 0.73226 0.73827 0.73850 0.74774 0.74909 0.76119 0.78077 0.79855 0.83123 0.86315 0.88875 0.95269 1.03451 1.04794 1.06889 1.07907 1.13991 1.14299 1.15295 1.15764 1.21202 1.30622 1.31291 1.32848 1.34344 1.38160 1.38922 1.41680 1.50914 1.51016 1.59528 1.59546 1.59552 1.64877 1.65039 1.66828 1.72713 1.74251 1.78509 1.80359 1.80655 1.84775 1.84785 1.86234 1.86777 1.91638 1.91931 1.95483 1.97823 1.97848 2.01572 2.03914 2.05348 2.09349 2.15374 2.22565 2.27209 2.27448 2.27994 2.34969 2.38129 2.39832 2.40073 2.46007 2.46832 2.62998 2.66817 2.71143 2.71424 2.74330 2.74493 2.76835 2.77753 2.82931 2.88132 2.88236 2.96831 2.97312 2.97724 3.01012 3.05247 3.06065 3.11697 3.13588 3.23161 3.28580 3.30286 3.31422 3.48803 3.54237 3.66295 3.69929 3.77314 3.80108 2-A. 4.14277765e-05 -1.61042496e+00 1.14933302e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -4.0933 0.0003 4.0933 -30.9003 -59.4113 -49.6696 0.0001 0.2831 0.0002 15.7601 -12.7510 -3.0092 0.0001 0.2831 0.0002 0.0011 -10.9962 -0.0004 -0.0005 -10.3888 0.0087 0.0007 2.4109 0.0007 0.7744 -1345.9637 -243.3245 -56.2134 0.0006 2.3916 0.0007 0.0012 -0.7842 0.0002 -346.4283 -294.9585 -48.9284 -0.0119 1.3555 -0.0009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -495.0851252 0.758716 0. 0.750061 6.519E-9 1.046E-5 8.5356051,-2.9187656,-5.6168395,-0.7178408,7.4293121,1.9892869 C01 [X(C5H7O4)] -0.6011713 -0.4932512 1.4102358 -0.000004525 -0.000013490 0.000004493 -0.000014864 0.000001059 0.000000781 0.000002186 0.000000752 0.000001670 -0.000002051 -0.000009548 0.000028449 0.000005949 0.000010088 -0.000006514 0.000020523 0.000005259 -0.000020234 -0.000005282 -0.000007938 -0.000007446 -0.000011926 0.000013836 -0.000003603 -0.000010540 0.000003870 -0.000010530 0.000003056 -0.000006881 -0.000001862 -0.000001851 -0.000008872 -0.000003358 -0.000000176 -0.000009991 -0.000003029 0.000037331 0.000013156 0.000006546 -0.000004297 0.000005385 0.000009335 -0.000006976 0.000000897 0.000003728 -0.000006556 0.000002420 0.000001574 124.05109999999999 AuxInfo=1/0/N:1;2;4;9;13;5;6;7;8;3;10;11;12;14;15;16/rA:16nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.179,1.5709,.2571;-1.2439,1.3347,1.3641;-1.6511,1.0003,2.3191;.2083,1.5233,1.2582;-1.8963,1.9865,-.8428;.8185,1.8406,.2635;.7876,1.2866,2.4382;-3.4225,1.2627,.635;2.2013,1.4271,2.4939;2.4998,2.4529,2.2353;2.4907,1.1988,3.5246;2.6887,.7277,1.8;-4.4465,1.4424,-.3348;-4.5035,2.4943,-.6488;-4.2586,.8159,-1.2182;-5.3814,1.142,.1486; Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.02 42 C1[X(C5H7O4)] 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 0 124.05109999999999 AuxInfo=1/0/N:1;2;4;9;13;5;6;7;8;3;10;11;12;14;15;16/rA:16nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-2.179,1.5709,.2571;-1.2439,1.3347,1.3641;-1.6511,1.0003,2.3191;.2083,1.5233,1.2582;-1.8963,1.9865,-.8428;.8185,1.8406,.2635;.7876,1.2866,2.4382;-3.4225,1.2627,.635;2.2013,1.4271,2.4939;2.4998,2.4529,2.2353;2.4907,1.1988,3.5246;2.6887,.7277,1.8;-4.4465,1.4424,-.3348;-4.5035,2.4943,-.6488;-4.2586,.8159,-1.2182;-5.3814,1.142,.1486; 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 12 12 1 12 16 16 16 16 12 1 1 1 12 1 1 1 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "S2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 2 4 4 7 8 9 9 9 13 13 13 2 5 8 3 4 6 7 9 13 10 11 12 14 15 16 1.4682 1.2093 1.3357 1.0907 1.4681 1.2093 1.3357 1.4217 1.4217 1.0992 1.0946 1.0992 1.0992 1.0992 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 6 4 1 7 7 7 10 10 11 8 8 8 14 14 15 1 1 1 2 2 2 4 4 4 7 8 9 9 9 9 9 9 13 13 13 13 13 13 5 8 8 3 4 4 6 7 7 9 13 10 11 12 11 12 12 14 15 16 15 16 16 126.3066 110.0341 123.6589 118.1437 123.7086 118.1477 126.3041 110.034 123.6614 116.6429 116.6396 110.6785 106.2156 110.686 110.1427 108.9532 110.1461 110.6845 110.6774 106.214 108.9492 110.1487 110.1486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 8 8 2 5 1 1 3 3 2 6 4 4 4 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 7 7 7 8 8 8 2 2 2 2 8 8 4 4 4 4 7 7 9 9 9 13 13 13 3 4 3 4 13 13 6 7 6 7 9 9 10 11 12 14 15 16 177.1716 -2.826 -2.5822 177.4202 179.8886 0.127 -2.858 177.3919 177.1444 -2.6057 179.8935 0.1354 60.3447 179.8885 -60.5594 -60.5123 60.385 179.9344 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00245 0.00249 0.00269 0.00300 0.01339 0.01945 0.02094 0.06417 0.06589 0.08061 0.08062 0.08320 0.08323 0.10249 0.13144 0.13244 0.16890 0.18611 0.18812 0.18814 0.19025 0.19034 0.22142 0.24294 0.24979 0.25033 0.27278 0.34558 0.34564 0.34693 0.34696 0.35819 0.35868 0.36838 0.37139 0.38811 0.38963 0.39781 0.49223 0.50504 0.88869 0.90209 Angle between quadratic step and forces= 80.27 degrees. 1 2 0.00054377 0.00000024 0.00000021 0.00000000 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 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.77444 2.28533 2.52409 2.06120 2.77440 2.28530 2.52411 2.68657 2.68663 2.07722 2.06851 2.07718 2.07719 2.07722 2.06849 2.20447 1.92046 2.15825 2.06200 2.15912 2.06207 2.20442 1.92046 2.15830 2.03580 2.03575 1.93170 1.85381 1.93184 1.92235 1.90159 1.92241 1.93181 1.93169 1.85378 1.90152 1.92246 1.92246 3.09223 -0.04932 -0.04507 3.09657 3.13965 0.00222 -0.04988 3.09607 3.09175 -0.04548 3.13973 0.00236 1.05321 3.13965 -1.05696 -1.05614 1.05392 3.14045 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 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 -0.00000 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 -0.00004 0.00001 -0.00001 -0.00000 0.00000 0.00004 -0.00004 -0.00002 -0.00008 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00001 -0.00002 -0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00005 0.00001 0.00008 -0.00007 -0.00008 -0.00020 -0.00024 -0.00014 -0.00019 0.00013 0.00018 0.00030 0.00030 0.00026 0.00025 0.00004 0.00003 -0.00041 -0.00037 -0.00042 -0.00122 -0.00108 -0.00114 -0.00004 0.00001 -0.00001 -0.00000 0.00000 0.00004 -0.00004 -0.00002 -0.00008 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00001 -0.00002 -0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00005 0.00001 0.00008 -0.00007 -0.00008 -0.00020 -0.00024 -0.00014 -0.00019 0.00013 0.00018 0.00030 0.00030 0.00026 0.00025 0.00004 0.00003 -0.00041 -0.00037 -0.00042 -0.00122 -0.00108 -0.00114 2.77440 2.28534 2.52407 2.06120 2.77440 2.28534 2.52407 2.68655 2.68655 2.07721 2.06851 2.07719 2.07719 2.07721 2.06851 2.20446 1.92044 2.15828 2.06204 2.15911 2.06204 2.20446 1.92044 2.15828 2.03573 2.03573 1.93173 1.85379 1.93182 1.92238 1.90160 1.92239 1.93182 1.93173 1.85379 1.90160 1.92239 1.92238 3.09203 -0.04956 -0.04521 3.09638 3.13978 0.00240 -0.04958 3.09637 3.09201 -0.04523 3.13977 0.00240 1.05281 3.13928 -1.05738 -1.05736 1.05284 3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.002043 0.000544 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.184636e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 170 A 161 A 161 274 170 35 34 443.0715982167 16 16 16 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 -0.0054869708 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.468169 0.000000 2.203619 1.090739 0.000000 2.589102 1.468149 2.203646 0.000000 1.209344 2.391783 3.321173 3.009621 0.000000 3.009574 2.391728 3.321155 1.209331 2.935111 0.000000 3.693084 2.298513 2.458335 1.335702 4.296300 2.244384 0.000000 1.335688 2.298519 2.458269 3.693077 2.244356 4.296249 4.580125 0.000000 4.920433 3.626858 3.879828 2.346982 5.313797 2.656700 1.421673 5.925328 0.000000 5.155840 4.003097 4.398518 2.659003 5.386836 2.662729 2.081611 6.249147 1.099216 0.000000 5.711493 4.316672 4.318222 3.232875 6.240218 3.720653 2.021994 6.581817 1.094610 1.798644 0.000000 5.175488 4.002923 4.379148 2.660612 5.439737 2.664044 2.081687 6.244198 1.099196 1.789240 1.798666 0.000000 2.346956 3.626873 3.879794 4.920421 2.656593 5.313726 5.925332 1.421704 7.224543 7.475122 7.942212 7.481858 0.000000 2.660227 4.002686 4.379130 5.174992 2.663333 5.439045 6.243765 2.081700 7.481297 7.574098 8.247125 7.800337 1.099202 0.000000 2.659235 4.003266 4.398422 5.156176 2.663072 5.387218 6.249468 2.081623 7.475554 7.764246 8.258016 7.575128 1.099215 1.789200 0.000000 3.232832 4.316676 4.318166 5.711487 3.720537 6.240166 6.581822 2.021989 7.942214 8.257542 8.565692 8.247726 1.094596 1.798687 1.798697 0.000000 C5H7O4(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:1;2;4;9;13;5;6;7;8;3;10;11;12;14;15;16/rA:16nC0C0H0C0O0O0O0O0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-1.2944,.1003,.0171;0,-.5922,-.0003;0,-1.683,-.0005;1.2944,.1003,-.0173;-1.466,1.2964,.0677;1.466,1.2964,-.0678;2.2899,-.7891,.0264;-2.2899,-.7892,-.0264;3.6123,-.2672,.0141;3.7802,.385,.8828;4.2825,-1.1316,.0565;3.7941,.3081,-.9047;-3.6122,-.2672,-.0137;-3.7935,.3087,.9049;-3.7807,.3846,-.8826;-4.2825,-1.1316,-.0552; 5.6699816 0.7344986 0.6560157 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= 170 170 170 170 170 MxSgAt= 16 MxSgA2= 16. 1 open 1 1 1 -495.085125163887 -495.085125164 1 0.7587 4.909105259529e+02 -2.045703665358e+03 6.166419029952e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145663834 LenY= 3145634493 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. 0.7587 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: UHF open shell wavefunction. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 4832 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=366159703. 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 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= 1.71D-14 1.96D-09 XBig12= 5.92D+01 3.32D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.71D-14 1.96D-09 XBig12= 1.38D+01 7.35D-01. 48 vectors produced by pass 2 Test12= 1.71D-14 1.96D-09 XBig12= 7.11D-01 3.76D-01. 48 vectors produced by pass 3 Test12= 1.71D-14 1.96D-09 XBig12= 1.83D-02 4.71D-02. 48 vectors produced by pass 4 Test12= 1.71D-14 1.96D-09 XBig12= 3.23D-04 5.05D-03. 48 vectors produced by pass 5 Test12= 1.71D-14 1.96D-09 XBig12= 5.01D-06 4.80D-04. 48 vectors produced by pass 6 Test12= 1.71D-14 1.96D-09 XBig12= 3.43D-08 2.29D-05. 28 vectors produced by pass 7 Test12= 1.71D-14 1.96D-09 XBig12= 2.14D-10 2.21D-06. 8 vectors produced by pass 8 Test12= 1.71D-14 1.96D-09 XBig12= 1.52D-12 1.35D-07. 3 vectors produced by pass 9 Test12= 1.71D-14 1.96D-09 XBig12= 1.12D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 375 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.82 Bohr**3. 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