Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevC.01 14-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 16 16 30 30 152 (5D, 7F) def2SVP 42 42 C1[X(C6H8O2)] C1[X(C6H8O2)] RM062X def2SVP FOpt # opt=(GDIIS,tight) freq M062X/def2SVP SCRF(SMD,solvent=n-pentane) 104.063 0 1 AuxInfo=1/0/N:1;4;8;9;11;13;2;3;5;6;7;10;12;14;15;16/rA:16nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.4327,-.3995,-.0251;3.0818,-1.0955,-.76;2.8731,.7406,.5086;4.1961,1.1202,.149;4.4001,2.0582,.6748;4.9142,.3476,.4548;4.2749,1.2668,-.9368;1.0424,-.7016,.3886;.0657,.2469,.9297;-.6927,-.1301,1.631;-.1517,-.1947,-.5083;.1331,.3956,-1.3773;.1804,-1.6536,-.3318;-.5543,-2.2239,.2502;.6366,-2.1811,-1.1724;.4077,1.2688,1.1062; /home/kwy/g16/g16 Output=/home/kwy/Working/PTSSI/BCB.log mem=110GB chk=BCB.chk # opt=(GDIIS,tight) freq M062X/def2SVP SCRF(SMD,solvent=n-pentane) 1/7=10,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=152,74=-55/1,2,3 4//1 5/5=2,38=5,53=152/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/7=10,18=20,19=11,26=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=32205,71=1,72=152,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=152/2 7//1,2,3,16 1/7=10,18=20,19=11,26=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 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 13 13 2 3 8 4 5 6 7 9 11 13 10 11 16 12 13 14 15 1.2024 1.3336 1.4817 1.4226 1.0945 1.0982 1.0985 1.465 1.5771 1.4725 1.0996 1.52 1.0919 1.0884 1.5065 1.0971 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 3 3 3 5 5 6 1 1 1 9 8 8 10 10 11 8 9 9 12 8 8 11 11 14 1 1 1 3 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 11 11 11 11 13 13 13 13 13 3 8 8 4 5 6 7 6 7 7 9 11 13 13 10 16 11 16 16 12 12 13 13 14 15 14 15 15 124.1334 124.0022 111.8631 115.729 106.2979 110.484 110.6221 110.3192 110.3139 108.7946 126.633 119.0841 122.9882 102.0656 118.2552 117.1821 113.8995 115.7078 118.0071 115.4855 124.0813 97.9872 124.1288 117.9392 116.375 114.7034 118.003 115.9073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 8 2 2 2 3 3 3 1 1 1 1 1 13 13 1 1 1 9 9 10 10 16 16 9 9 12 12 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 11 13 13 13 13 11 11 11 11 13 13 13 13 4 4 9 11 13 9 11 13 5 6 7 10 16 10 16 12 14 15 14 15 12 13 12 13 14 15 14 15 0.4655 -179.1284 -160.3931 -88.0488 -17.9069 19.2014 91.5457 161.6876 -179.3848 -59.6866 60.8473 -150.0887 -4.0316 61.3991 -152.5439 -2.4139 147.8419 3.2545 -62.1387 153.2739 148.9236 -69.9099 8.2918 149.4583 69.6305 -148.2465 -149.2289 -7.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 160 A 152 A 256 160 372.4032348728 16 1.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00737 0.01357 0.01423 0.02563 0.03127 0.03294 0.03451 0.04159 0.05136 0.05585 0.06812 0.07552 0.10224 0.10589 0.10630 0.10937 0.15824 0.16022 0.16124 0.16249 0.17806 0.20927 0.24904 0.25415 0.25742 0.26716 0.31300 0.32781 0.33594 0.33839 0.33864 0.33916 0.34263 0.34310 0.34570 0.34787 0.35057 0.39572 0.42617 0.58553 1.04639 1 2 0.00001012 0.00000000 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 2.27482 2.53074 2.77854 2.68298 2.06908 2.07594 2.07663 2.82415 2.82220 2.82035 2.07268 2.80951 2.06453 2.05481 2.80955 2.07234 2.06539 2.15334 2.17732 1.95234 2.01758 1.85654 1.93207 1.93446 1.92306 1.92279 1.89506 2.27353 2.16743 2.20752 1.73000 2.05261 2.03294 2.07473 2.01466 2.04431 2.19706 2.24453 1.74066 2.24365 2.05588 2.02578 2.07580 2.04317 2.01665 0.01079 -3.11043 -2.89385 -1.54945 -0.23725 0.22704 1.57143 2.88364 -3.12619 -1.03707 1.06687 -2.44162 0.05960 1.08939 -2.69258 -0.03996 2.42013 -0.07884 -1.09005 2.69417 2.42452 -1.04706 -0.13181 2.67979 1.04994 -2.67289 -2.42141 0.13895 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -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 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 2.27482 2.53074 2.77854 2.68298 2.06908 2.07594 2.07663 2.82415 2.82219 2.82035 2.07268 2.80951 2.06453 2.05481 2.80955 2.07234 2.06539 2.15334 2.17731 1.95234 2.01758 1.85654 1.93207 1.93446 1.92306 1.92279 1.89506 2.27353 2.16743 2.20751 1.73000 2.05260 2.03295 2.07473 2.01466 2.04432 2.19706 2.24454 1.74065 2.24365 2.05588 2.02578 2.07579 2.04317 2.01665 0.01079 -3.11043 -2.89386 -1.54947 -0.23726 0.22702 1.57142 2.88363 -3.12618 -1.03706 1.06688 -2.44163 0.05959 1.08938 -2.69259 -0.03996 2.42014 -0.07883 -1.09004 2.69417 2.42453 -1.04706 -0.13181 2.67979 1.04994 -2.67290 -2.42140 0.13894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000033 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.732715e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 13 13 2 3 8 4 5 6 7 9 11 13 10 11 16 12 13 14 15 1.2038 1.3392 1.4703 1.4198 1.0949 1.0985 1.0989 1.4945 1.4934 1.4925 1.0968 1.4867 1.0925 1.0874 1.4867 1.0966 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 3 3 3 5 5 6 1 1 1 9 8 8 10 10 11 8 9 9 12 8 8 11 11 14 1 1 1 3 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 11 11 11 11 13 13 13 13 13 3 8 8 4 5 6 7 6 7 7 9 11 13 13 10 16 11 16 16 12 12 13 13 14 15 14 15 15 123.3771 124.7511 111.8606 115.5987 106.3718 110.6994 110.8364 110.1833 110.1678 108.5789 130.2637 124.1845 126.4814 99.1215 117.6059 116.4789 118.8733 115.4316 117.1304 125.8821 128.6024 99.7323 128.5516 117.7931 116.0687 118.9345 117.0648 115.5453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 8 2 2 2 3 3 3 1 1 1 1 1 13 13 1 1 1 9 9 10 10 16 16 9 9 12 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 11 13 13 13 13 11 11 11 11 13 13 13 4 4 9 11 13 9 11 13 5 6 7 10 16 10 16 12 14 15 14 15 12 13 12 13 14 15 14 0.6182 -178.2146 -165.8056 -88.7772 -13.5934 13.0082 90.0366 165.2204 -179.1175 -59.4196 61.1271 -139.8946 3.4147 62.4172 -154.2734 -2.2898 138.6633 -4.5169 -62.4554 154.3644 138.915 -59.9923 -7.552 153.5406 60.1569 -153.1454 -138.7366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:1;4;8;9;11;13;2;3;5;6;7;10;12;14;15;16/rA:16nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.4327,-.3995,-.0251;3.0818,-1.0955,-.76;2.8731,.7405,.5086;4.1961,1.1202,.149;4.4001,2.0582,.6748;4.9142,.3476,.4548;4.2749,1.2668,-.9369;1.0424,-.7016,.3886;.0657,.2469,.9297;-.6927,-.1301,1.631;-.1516,-.1947,-.5083;.1331,.3956,-1.3773;.1804,-1.6536,-.3318;-.5543,-2.2239,.2502;.6366,-2.1811,-1.1724;.4077,1.2688,1.1062; 0.000000 1.202420 0.000000 1.333644 2.241439 0.000000 2.334416 2.641476 1.422564 0.000000 3.225025 3.707054 2.023700 1.094452 0.000000 2.635602 2.629824 2.079254 1.098248 1.799653 0.000000 2.646064 2.652411 2.081182 1.098550 1.799842 1.786157 0.000000 1.481687 2.373573 2.333607 3.649959 4.355714 4.012000 4.010067 0.000000 2.632887 3.708645 2.881385 4.293236 4.704474 4.872700 4.716075 1.465010 0.000000 3.547344 4.571241 3.838361 5.259275 5.624885 5.748841 5.763906 2.209242 1.099642 0.000000 2.637084 3.366016 3.325358 4.589531 5.214730 5.185020 4.681234 1.577057 1.519962 2.207666 0.000000 2.783602 3.361406 3.344110 4.400247 5.018180 5.120288 4.255259 2.269108 2.312782 3.163595 1.088399 0.000000 2.596043 2.985466 3.699823 4.904150 5.709273 5.199246 5.065531 1.472493 2.283932 2.633615 1.506549 2.300926 0.000000 3.510840 3.938899 4.538886 5.810251 6.562138 6.046362 6.075761 2.210385 2.636448 2.511909 2.203396 3.159538 1.097136 0.000000 2.777770 2.706926 4.045188 5.031340 5.962126 5.228728 5.018003 2.188690 3.261909 3.719280 2.237867 2.633351 1.092288 1.855800 0.000000 2.857226 4.027841 2.591235 3.910268 4.092488 4.645592 4.373718 2.190890 1.091900 1.855571 2.249713 2.646778 3.264870 3.722427 4.140750 0.000000 C6H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:1;4;8;9;11;13;2;3;5;6;7;10;12;14;15;16/rA:16nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.524,.3875,-.1663;.8837,1.5245,-.0123;1.3386,-.6675,-.1229;2.708,-.3803,.1339;3.2305,-1.3419,.1248;3.114,.2817,-.6426;2.8243,.1077,1.1112;-.881,-.0102,-.4177;-1.4612,-1.3411,-.2219;-2.2978,-1.6444,-.8678;-1.8305,-.2883,.8104;-1.3647,-.2055,1.7906;-2.0266,.8699,-.1328;-2.9093,.7903,-.7794;-1.7897,1.8726,.2301;-.7829,-2.1412,.0817; 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0.000000 1.203783 0.000000 1.339211 2.239729 0.000000 2.335010 2.629369 1.419771 0.000000 3.228286 3.696883 2.022603 1.094911 0.000000 2.635936 2.613408 2.079692 1.098539 1.798781 0.000000 2.650326 2.645168 2.081650 1.098906 1.798913 1.784273 0.000000 1.470341 2.372511 2.328471 3.639378 4.349769 4.006879 3.997737 0.000000 2.689930 3.770300 2.949035 4.362241 4.775547 4.926746 4.804197 1.494474 0.000000 3.548522 4.574582 3.849736 5.266008 5.639326 5.721303 5.804717 2.226114 1.096814 0.000000 2.619124 3.380252 3.310362 4.589119 5.214729 5.172980 4.711277 1.493442 1.486728 2.233422 0.000000 2.976127 3.597522 3.535676 4.633169 5.233774 5.351696 4.524116 2.305714 2.325928 3.183822 1.087357 0.000000 2.645527 3.062053 3.745398 4.955355 5.757496 5.245337 5.135111 1.492468 2.273345 2.608520 1.486749 2.325467 0.000000 3.513412 3.960642 4.540281 5.808433 6.560108 6.021946 6.105085 2.226294 2.610623 2.466437 2.233979 3.183406 1.096636 0.000000 2.855284 2.831345 4.118212 5.119720 6.044452 5.324525 5.118345 2.203560 3.261294 3.697211 2.209905 2.667532 1.092958 1.852264 0.000000 2.936081 4.111485 2.693881 4.021175 4.206376 4.742876 4.499667 2.209745 1.092504 1.850871 2.210272 2.668847 3.262589 3.699229 4.155206 0.000000 C6H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:1;4;8;9;11;13;2;3;5;6;7;10;12;14;15;16/rA:16nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.5417,.3903,-.1495;.9316,1.522,-.0216;1.3497,-.6768,-.1056;2.7235,-.3972,.1187;3.2403,-1.3624,.1102;3.1216,.2529,-.6723;2.8679,.1014,1.0873;-.864,.005,-.3429;-1.5227,-1.3322,-.235;-2.2885,-1.5831,-.979;-1.8175,-.2781,.7712;-1.5793,-.2673,1.8321;-2.0591,.8748,-.136;-2.8712,.8111,-.8702;-1.8633,1.8725,.2649;-.8891,-2.1628,.0847; 4.6052172 1.5367021 1.2482550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 8 8 6 1 1 1 6 6 1 6 1 6 1 1 1 -0.010111031 -0.004729445 0.002736383 0.003772861 -0.000296329 -0.002058019 0.003326600 0.003165491 0.000573219 -0.001645167 -0.000684754 0.000152961 0.000172374 0.000143291 0.000032639 0.000223716 0.000057666 -0.000119585 0.000305834 0.000065741 -0.000059278 0.003029847 0.007038655 -0.015350412 -0.021598068 0.000266879 -0.005068944 0.004467550 0.001277020 0.002964223 0.034431224 -0.004798322 0.018167697 -0.003053861 0.000657394 -0.001114289 -0.015597139 0.000946151 -0.000881737 0.003168719 -0.003282057 0.000613658 -0.000390375 -0.000230165 -0.000538245 -0.000503083 0.000402785 -0.000050272 0.034431224 0.007650028 5 -383.399683259 PT1776.800S 2024-10-14T01:20:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C O O C H H H C C H C H C H H H 0.295608 -0.272943 -0.358104 0.130469 0.062937 0.060021 0.057539 -0.234959 0.008769 0.057861 -0.101987 0.086043 -0.005401 0.058355 0.079827 0.075967 -0.00000 -19.67142 -19.61327 -10.68250 -10.60359 -10.58294 -10.57812 -10.57555 -10.57385 -1.21936 -1.12002 -1.03972 -0.82920 -0.78148 -0.71400 -0.66207 -0.63078 -0.61110 -0.56368 -0.55260 -0.52167 -0.50631 -0.49028 -0.46271 -0.43986 -0.43106 -0.41243 -0.38806 -0.36928 -0.34537 -0.31032 0.04794 0.10793 0.12804 0.13020 0.15074 0.15589 0.17058 0.18133 0.18925 0.19312 0.20109 0.22127 0.25085 0.27241 0.29693 0.33309 0.34975 0.37961 0.47220 0.48240 0.49098 0.50217 0.51633 0.52609 0.53876 0.58549 0.59756 0.61933 0.63637 0.66521 0.68185 0.69012 0.69472 0.70069 0.70699 0.71156 0.71749 0.73516 0.73575 0.74331 0.74748 0.75463 0.76871 0.78338 0.83393 0.85191 0.88191 0.93268 0.95726 1.06313 1.10908 1.14355 1.19058 1.24511 1.28682 1.31369 1.33504 1.34980 1.45667 1.48756 1.49933 1.53877 1.56147 1.56887 1.61378 1.64265 1.64744 1.64874 1.66669 1.72885 1.73629 1.76760 1.77959 1.78676 1.82889 1.83594 1.86295 1.88572 1.91851 1.92749 1.94271 1.95068 1.97876 2.01760 2.06205 2.08892 2.11165 2.12893 2.19892 2.22306 2.22671 2.26919 2.28362 2.34199 2.35076 2.38386 2.40392 2.45623 2.54645 2.56254 2.63483 2.66675 2.69345 2.71563 2.75698 2.78322 2.80228 2.84530 2.85719 2.91497 2.92213 2.95929 2.96680 2.98343 3.04418 3.12735 3.21188 3.26751 3.29204 3.50359 3.68882 3.72632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C O O C H H H C C H C H C H H H 0.300537 -0.270780 -0.361693 0.130362 0.061422 0.058328 0.055855 -0.260422 0.032546 0.057372 -0.095932 0.078604 0.013509 0.058569 0.073052 0.068672 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0606 -1.8872 0.7303 2.0245 -40.9583 -50.6742 -45.8650 -3.2938 0.9451 0.0071 4.8742 -4.8417 -0.0325 -3.2938 0.9451 0.0071 36.5776 -6.6417 4.2483 -2.2002 -2.2654 -4.0850 3.8461 1.2375 0.4618 -1.8356 -846.7871 -284.5096 -92.6816 -18.9492 20.1804 -14.4360 2.0817 -3.6224 -0.3086 -195.0088 -160.9615 -64.7568 1.6054 1.5427 2.6024 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -383.3996833 8.335E-9 2.159E-6 1.31125,-0.3274809,-0.9837691,3.8921404,1.2228723,-1.2224607 C01 [X(C6H8O2)] -0.244872 0.744059 0.1442362 -0.000000085 0.000003373 0.000003220 0.000001998 -0.000001830 0.000002799 -0.000002897 -0.000000504 -0.000001020 0.000001361 0.000002950 0.000000666 -0.000002339 0.000003208 -0.000000918 -0.000001152 0.000003302 0.000002751 -0.000000035 0.000000090 0.000000658 -0.000000245 -0.000001626 -0.000000463 -0.000001596 0.000001532 -0.000002979 -0.000001611 0.000000859 -0.000002574 0.000000785 -0.000001717 -0.000001698 0.000001251 -0.000004215 -0.000002921 0.000003315 -0.000002248 0.000001934 0.000000892 -0.000000885 0.000001413 0.000002805 -0.000003243 0.000002672 -0.000002448 0.000000955 -0.000003539 104.063 AuxInfo=1/0/N:1;4;8;9;11;13;2;3;5;6;7;10;12;14;15;16/rA:16nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.4588,-.3873,-.0416;3.1375,-1.0962,-.7386;2.8969,.7617,.4888;4.2336,1.1157,.1667;4.4367,2.0585,.6852;4.9331,.339,.5047;4.3529,1.2464,-.9178;1.0557,-.6523,.3092;.0239,.2465,.9099;-.6447,-.1817,1.6666;-.1124,-.1973,-.5024;-.0642,.4008,-1.4092;.1531,-1.6507,-.3359;-.5056,-2.2394,.3138;.5637,-2.1831,-1.1976;.321,1.2841,1.0796; Gaussian 16 GINC-LOCALHOST KWY TitleCard Required ES64L-G16RevC.01 42 C1[X(C6H8O2)] RM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:1;4;8;9;11;13;2;3;5;6;7;10;12;14;15;16/rA:16nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:2.4588,-.3873,-.0416;3.1375,-1.0962,-.7386;2.8969,.7617,.4888;4.2336,1.1157,.1668;4.4367,2.0585,.6852;4.9331,.339,.5047;4.3529,1.2464,-.9178;1.0557,-.6523,.3092;.0239,.2465,.9099;-.6447,-.1817,1.6666;-.1124,-.1973,-.5024;-.0642,.4008,-1.4092;.1531,-1.6507,-.3359;-.5056,-2.2394,.3138;.5637,-2.1831,-1.1976;.321,1.2841,1.0796; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 13 13 2 3 8 4 5 6 7 9 11 13 10 11 16 12 13 14 15 1.2038 1.3392 1.4703 1.4198 1.0949 1.0985 1.0989 1.4945 1.4934 1.4925 1.0968 1.4867 1.0925 1.0874 1.4867 1.0966 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 3 3 3 5 5 6 1 1 1 9 8 8 10 10 11 8 9 9 12 8 8 11 11 14 1 1 1 3 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 11 11 11 11 13 13 13 13 13 3 8 8 4 5 6 7 6 7 7 9 11 13 13 10 16 11 16 16 12 12 13 13 14 15 14 15 15 123.3771 124.7511 111.8606 115.5987 106.3718 110.6994 110.8364 110.1833 110.1678 108.5789 130.2637 124.1845 126.4814 99.1215 117.6059 116.4789 118.8733 115.4316 117.1304 125.8821 128.6024 99.7323 128.5516 117.7931 116.0687 118.9345 117.0648 115.5453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 8 2 2 2 3 3 3 1 1 1 1 1 13 13 1 1 1 9 9 10 10 16 16 9 9 12 12 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 11 13 13 13 13 11 11 11 11 13 13 13 13 4 4 9 11 13 9 11 13 5 6 7 10 16 10 16 12 14 15 14 15 12 13 12 13 14 15 14 15 0.6182 -178.2146 -165.8056 -88.7772 -13.5934 13.0082 90.0366 165.2204 -179.1175 -59.4196 61.1271 -139.8946 3.4147 62.4172 -154.2734 -2.2898 138.6633 -4.5169 -62.4554 154.3644 138.915 -59.9923 -7.552 153.5406 60.1569 -153.1454 -138.7366 7.9611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00264 0.00356 0.00709 0.01393 0.02109 0.02983 0.03041 0.03495 0.03730 0.03928 0.04077 0.05097 0.05220 0.06060 0.06073 0.08205 0.08424 0.10253 0.13326 0.16143 0.18976 0.18991 0.20480 0.20960 0.23268 0.24410 0.26263 0.28325 0.30187 0.31405 0.34765 0.34981 0.34992 0.35204 0.35833 0.36387 0.36510 0.37579 0.39768 0.40565 0.50926 0.94731 Angle between quadratic step and forces= 70.54 degrees. 1 2 0.00001420 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 2.27482 2.53074 2.77854 2.68298 2.06908 2.07594 2.07663 2.82415 2.82220 2.82035 2.07268 2.80951 2.06453 2.05481 2.80955 2.07234 2.06539 2.15334 2.17732 1.95234 2.01758 1.85654 1.93207 1.93446 1.92306 1.92279 1.89506 2.27353 2.16743 2.20752 1.73000 2.05261 2.03294 2.07473 2.01466 2.04431 2.19706 2.24453 1.74066 2.24365 2.05588 2.02578 2.07580 2.04317 2.01665 0.01079 -3.11043 -2.89385 -1.54945 -0.23725 0.22704 1.57143 2.88364 -3.12619 -1.03707 1.06687 -2.44162 0.05960 1.08939 -2.69258 -0.03996 2.42013 -0.07884 -1.09005 2.69417 2.42452 -1.04706 -0.13181 2.67979 1.04994 -2.67289 -2.42141 0.13895 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -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 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 2.27482 2.53074 2.77854 2.68298 2.06908 2.07594 2.07663 2.82415 2.82219 2.82035 2.07268 2.80951 2.06453 2.05481 2.80955 2.07234 2.06539 2.15334 2.17731 1.95234 2.01758 1.85654 1.93207 1.93446 1.92307 1.92279 1.89506 2.27353 2.16743 2.20751 1.73000 2.05260 2.03295 2.07473 2.01466 2.04432 2.19706 2.24454 1.74065 2.24365 2.05588 2.02578 2.07579 2.04317 2.01665 0.01079 -3.11043 -2.89387 -1.54948 -0.23727 0.22702 1.57141 2.88362 -3.12616 -1.03703 1.06690 -2.44163 0.05958 1.08938 -2.69259 -0.03996 2.42014 -0.07883 -1.09004 2.69417 2.42453 -1.04705 -0.13181 2.67979 1.04994 -2.67290 -2.42140 0.13894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000056 0.000014 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.104226e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 4 4 4 8 8 8 9 9 9 11 11 13 13 2 3 8 4 5 6 7 9 11 13 10 11 16 12 13 14 15 1.2038 1.3392 1.4703 1.4198 1.0949 1.0985 1.0989 1.4945 1.4934 1.4925 1.0968 1.4867 1.0925 1.0874 1.4867 1.0966 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 3 1 3 3 3 5 5 6 1 1 1 9 8 8 10 10 11 8 9 9 12 8 8 11 11 14 1 1 1 3 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 11 11 11 11 13 13 13 13 13 3 8 8 4 5 6 7 6 7 7 9 11 13 13 10 16 11 16 16 12 12 13 13 14 15 14 15 15 123.3771 124.7511 111.8606 115.5987 106.3718 110.6994 110.8364 110.1833 110.1678 108.5789 130.2637 124.1845 126.4814 99.1215 117.6059 116.4789 118.8733 115.4316 117.1304 125.8821 128.6024 99.7323 128.5516 117.7931 116.0687 118.9345 117.0648 115.5453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 8 2 2 2 3 3 3 1 1 1 1 1 13 13 1 1 1 9 9 10 10 16 16 9 9 12 1 1 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 3 3 8 8 8 8 8 8 4 4 4 9 9 9 9 11 13 13 13 13 11 11 11 11 13 13 13 4 4 9 11 13 9 11 13 5 6 7 10 16 10 16 12 14 15 14 15 12 13 12 13 14 15 14 0.6182 -178.2146 -165.8056 -88.7772 -13.5934 13.0082 90.0366 165.2204 -179.1175 -59.4196 61.1271 -139.8946 3.4147 62.4172 -154.2734 -2.2898 138.6633 -4.5169 -62.4554 154.3644 138.915 -59.9923 -7.552 153.5406 60.1569 -153.1454 -138.7366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 160 A 152 A 152 256 160 30 30 371.6558789574 16 16 16 1.00e+00 60 F 0.000000 1.203783 0.000000 1.339211 2.239729 0.000000 2.335010 2.629369 1.419771 0.000000 3.228286 3.696883 2.022603 1.094911 0.000000 2.635936 2.613408 2.079692 1.098539 1.798781 0.000000 2.650326 2.645168 2.081650 1.098906 1.798913 1.784273 0.000000 1.470341 2.372511 2.328471 3.639378 4.349769 4.006879 3.997737 0.000000 2.689930 3.770300 2.949035 4.362241 4.775547 4.926746 4.804197 1.494474 0.000000 3.548522 4.574582 3.849736 5.266008 5.639326 5.721303 5.804717 2.226114 1.096814 0.000000 2.619124 3.380252 3.310362 4.589119 5.214729 5.172980 4.711277 1.493442 1.486728 2.233422 0.000000 2.976127 3.597522 3.535676 4.633169 5.233774 5.351696 4.524116 2.305714 2.325928 3.183822 1.087357 0.000000 2.645527 3.062053 3.745398 4.955355 5.757496 5.245337 5.135111 1.492468 2.273345 2.608520 1.486749 2.325467 0.000000 3.513412 3.960642 4.540281 5.808433 6.560108 6.021946 6.105085 2.226294 2.610623 2.466437 2.233979 3.183406 1.096636 0.000000 2.855284 2.831345 4.118212 5.119720 6.044452 5.324525 5.118345 2.203560 3.261294 3.697211 2.209905 2.667532 1.092958 1.852264 0.000000 2.936081 4.111485 2.693881 4.021175 4.206376 4.742876 4.499667 2.209745 1.092504 1.850871 2.210272 2.668847 3.262589 3.699229 4.155206 0.000000 C6H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:1;4;8;9;11;13;2;3;5;6;7;10;12;14;15;16/rA:16nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.5417,.3903,-.1495;.9316,1.522,-.0216;1.3497,-.6768,-.1056;2.7235,-.3972,.1187;3.2403,-1.3624,.1102;3.1216,.2529,-.6723;2.8679,.1014,1.0873;-.864,.005,-.3429;-1.5227,-1.3322,-.235;-2.2885,-1.5831,-.979;-1.8175,-.2781,.7712;-1.5793,-.2673,1.8321;-2.0591,.8748,-.136;-2.8712,.8111,-.8702;-1.8633,1.8725,.2649;-.8891,-2.1628,.0847; 4.6052172 1.5367021 1.2482550 1 -383.399683259 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8371, EpsInf= 1.8428) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83409884. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.18D-15 1.96D-09 XBig12= 3.40D+01 3.58D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.18D-15 1.96D-09 XBig12= 5.49D+00 6.74D-01. 48 vectors produced by pass 2 Test12= 7.18D-15 1.96D-09 XBig12= 6.85D-02 4.37D-02. 48 vectors produced by pass 3 Test12= 7.18D-15 1.96D-09 XBig12= 4.38D-04 3.36D-03. 48 vectors produced by pass 4 Test12= 7.18D-15 1.96D-09 XBig12= 2.33D-06 2.30D-04. 48 vectors produced by pass 5 Test12= 7.18D-15 1.96D-09 XBig12= 6.99D-09 1.10D-05. 25 vectors produced by pass 6 Test12= 7.18D-15 1.96D-09 XBig12= 1.95D-11 6.08D-07. 4 vectors produced by pass 7 Test12= 7.18D-15 1.96D-09 XBig12= 4.64D-14 2.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 317 with 51 vectors. Isotropic polarizability for W= 0.000000 70.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT956.100S 2024-10-14T01:21:56.000 -19.67142 -19.61327 -10.68250 -10.60359 -10.58294 -10.57812 -10.57555 -10.57385 -1.21936 -1.12002 -1.03972 -0.82920 -0.78148 -0.71400 -0.66207 -0.63078 -0.61110 -0.56368 -0.55260 -0.52167 -0.50631 -0.49028 -0.46271 -0.43986 -0.43106 -0.41243 -0.38806 -0.36928 -0.34537 -0.31032 0.04794 0.10793 0.12804 0.13020 0.15074 0.15589 0.17058 0.18133 0.18925 0.19312 0.20109 0.22127 0.25085 0.27241 0.29693 0.33309 0.34975 0.37961 0.47220 0.48240 0.49098 0.50217 0.51633 0.52609 0.53876 0.58549 0.59756 0.61933 0.63637 0.66521 0.68185 0.69012 0.69472 0.70069 0.70699 0.71156 0.71749 0.73516 0.73575 0.74331 0.74748 0.75463 0.76871 0.78338 0.83393 0.85191 0.88191 0.93268 0.95726 1.06313 1.10908 1.14355 1.19058 1.24511 1.28682 1.31369 1.33504 1.34980 1.45667 1.48756 1.49933 1.53877 1.56147 1.56887 1.61378 1.64265 1.64744 1.64874 1.66669 1.72885 1.73629 1.76760 1.77959 1.78676 1.82889 1.83594 1.86295 1.88572 1.91851 1.92749 1.94271 1.95068 1.97876 2.01760 2.06205 2.08892 2.11165 2.12893 2.19892 2.22306 2.22671 2.26919 2.28362 2.34199 2.35076 2.38386 2.40392 2.45623 2.54645 2.56254 2.63483 2.66675 2.69345 2.71563 2.75698 2.78322 2.80228 2.84530 2.85719 2.91497 2.92213 2.95929 2.96680 2.98343 3.04418 3.12735 3.21188 3.26751 3.29204 3.50359 3.68882 3.72632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C O O C H H H C C H C H C H H H 0.300537 -0.270780 -0.361693 0.130362 0.061422 0.058328 0.055855 -0.260422 0.032546 0.057372 -0.095932 0.078604 0.013509 0.058569 0.073052 0.068672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 8 9 11 13 C O O C C C C C 0.300537 -0.270780 -0.361693 0.305967 -0.260422 0.158590 -0.017328 0.145130 -0.00000 84.262 -0.365 72.327 0.974 0.565 55.827 80.221 2.626 82.906 -2.191 0.137 64.846 -12.6604 -0.0011 -0.0008 0.0001 5.8744 8.8614 65.3116 121.9714 167.9596 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 65.2792 121.9655 167.9215 174.3900 237.9247 332.2283 411.5357 487.4396 545.8567 759.5133 796.6874 881.7386 897.9511 920.0568 943.8017 959.0864 1030.9851 1079.5467 1082.3694 1097.1835 1128.1681 1169.1224 1183.7297 1200.2726 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