Gaussian 16 GINC-TETIS ERICK_004 OAc EM64L-G16RevC.01 31-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 7 7 16 16 71 (5D, 7F) def2SVP 15 15 C1[X(C2H3O2)] C1[X(C2H3O2)] RM06L def2SVP FOpt #p opt freq scrf=(smd,solvent=acetonitrile) def2svp gfinput iop(6/7=3)m06l scf=(tight,save) 56.0202 -1 1 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/CRV:2.3,3.1,4.1/rA:7C3O1O1CHHH/rB:s1;s1;s1;s4;s4;s4;/rC:;;;;;;; /usr/local/gaussian16_gaussview6/g16/g16 Output=OAc.log chk=OAc.chk mem=14GB nprocshared=8 #p opt freq scrf=(smd,solvent=acetonitrile) def2svp gfinput iop(6/7=3) 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=10,25=1,30=1,70=32201,71=1,72=2,74=-53/1,2,3 4//1 5/5=2,32=2,36=1,38=5,53=2/2 6/7=3,8=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=32205,71=1,72=2,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,36=1,38=5,53=2/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=3,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 OAc 1 2 3 4 5 6 7 12 16 16 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian16_gaussview6/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 1 1 1 4 4 4 2 3 4 5 6 7 1.2584 1.43 1.54 1.07 1.07 1.07 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 2 2 3 1 1 1 5 5 6 1 1 1 4 4 4 4 4 4 3 4 4 5 6 7 6 7 7 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 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 D1 D2 D3 D4 D5 D6 2 2 2 3 3 3 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 5 6 7 90.0 -150.0 -30.0 -90.0 30.0 150.0 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 75 A 71 A 121 75 108.0310914214 7 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 9 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.06165 0.07097 0.08229 0.15053 0.15791 0.16363 0.22964 0.26369 0.26973 0.37146 0.37237 0.40494 0.65616 0.84033 -4.95093139e-08 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 2.36800 2.36803 2.92242 2.08460 2.08097 2.08095 2.23753 2.02333 2.02176 1.90992 1.96012 1.96191 1.86035 1.86110 1.90508 1.56424 -2.65661 -0.50013 -1.54435 0.51799 2.67447 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00031 0.00002 -0.00000 -0.00004 -0.00002 -0.00010 0.00005 0.00005 -0.00010 0.00005 0.00008 -0.00008 0.00003 0.00001 0.00015 0.00002 0.00012 0.00006 -0.00007 0.00004 0.00000 -0.00030 -0.00006 0.00009 0.00004 -0.00001 -0.00001 -0.00003 0.00004 -0.00015 0.00029 0.00004 -0.00019 -0.00003 0.00001 0.00003 -0.00013 0.00014 0.00032 0.00016 0.00043 -0.00001 0.00001 -0.00004 0.00009 0.00001 -0.00003 -0.00011 0.00001 0.00009 -0.00025 0.00034 0.00012 -0.00027 0.00000 0.00002 0.00018 -0.00011 0.00027 0.00038 0.00009 0.00047 2.36799 2.36804 2.92238 2.08469 2.08098 2.08093 2.23742 2.02334 2.02185 1.90966 1.96046 1.96202 1.86009 1.86110 1.90510 1.56442 -2.65672 -0.49987 -1.54397 0.51808 2.67494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000018 0.000549 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.475736e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 1 4 4 4 2 3 4 5 6 7 1.2531 1.2531 1.5465 1.1031 1.1012 1.1012 -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 2 2 3 1 1 1 5 5 6 1 1 1 4 4 4 4 4 4 3 4 4 5 6 7 6 7 7 128.2012 115.9282 115.8385 109.4302 112.3066 112.4089 106.5904 106.633 109.153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 1 1 1 1 1 4 4 4 4 4 5 6 7 5 6 89.6243 -152.2127 -28.6554 -88.4845 29.6785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/CRV:2.3,3.1,4.1/rA:7C3O1O1CHHH/rB:s1;s1;s1;s4;s4;s4;/rC:;;;;;;; 0.000000 1.258400 0.000000 1.430000 2.329803 0.000000 1.540000 2.427572 2.572683 0.000000 2.148263 2.930080 3.061399 1.070000 0.000000 2.148263 3.238764 2.684824 1.070000 1.747303 0.000000 2.148263 2.584792 3.396477 1.070000 1.747303 1.747303 0.000000 C2H3O2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/CRV:2.3,3.1,4.1/rA:7C3O1O1CHHH/rB:s1;s1;s1;s4;s4;s4;/rC:;;;;;;; 11.1313894 8.9659672 5.1208392 -18.86338 -18.83315 -10.09291 -10.02147 -0.89897 -0.77486 -0.64731 -0.41831 -0.36367 -0.35397 -0.32195 -0.27404 -0.26327 -0.15147 -0.14190 -0.11383 0.05753 0.11947 0.16045 0.17669 0.22709 0.31470 0.34800 0.49098 0.50425 0.54461 0.57854 0.59402 0.64830 0.66290 0.68856 0.69915 0.71965 0.88307 0.95970 1.00199 1.06936 1.07836 1.19165 1.20351 1.26748 1.31313 1.49248 1.54612 1.63460 1.65763 1.71934 1.74543 1.80072 1.82350 1.89726 2.02718 2.08512 2.18558 2.28570 2.47723 2.55935 2.57536 2.74076 2.77086 2.78383 2.81272 2.87545 2.90612 2.96543 3.03600 3.08062 3.21839 3.34164 3.60160 3.66300 1-A. 5.1342 0.0314 0.1165 5.1356 -30.1691 -33.4951 -23.9568 -1.7216 0.1822 -0.0348 -0.9621 -4.2881 5.2502 -1.7216 0.1822 -0.0348 0.8875 -1.1029 0.6845 5.7331 3.7740 0.3304 -0.3470 0.5798 -0.2873 -0.1230 -187.6193 -136.7823 -27.0571 -1.4600 0.7410 -0.7692 0.3507 1.2195 -0.2248 -54.8305 -32.9945 -25.1354 -0.4095 -0.5971 -0.1752 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/CRV:2.3,3.1,4.1/rA:7C3O1O1CHHH/rB:s1;s1;s1;s4;s4;s4;/rC:;;;;;;; 0.000000 1.253094 0.000000 1.253108 2.254485 0.000000 1.546479 2.378340 2.377203 0.000000 2.177952 2.897434 2.888207 1.103122 0.000000 2.212923 3.263654 2.572253 1.101203 1.767265 0.000000 2.214186 2.571769 3.266648 1.101193 1.767747 1.794711 0.000000 C2H3O2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/CRV:2.3,3.1,4.1/rA:7C3O1O1CHHH/rB:s1;s1;s1;s4;s4;s4;/rC:;;;;;;; 11.5301005 10.0092793 5.5412448 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= 75 75 75 75 75 MxSgAt= 7 MxSgA2= 7. 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= 75 75 75 75 75 MxSgAt= 7 MxSgA2= 7. 1 2.01996162e+00 1.23497354e-02 4.58180000e-02 1 2 3 4 5 6 7 6 8 8 6 1 1 1 -0.099168067 -0.063466604 -0.002212420 0.025011491 -0.017608239 -0.001782668 0.088646373 0.085728551 0.003758496 -0.041107704 -0.001513306 -0.003064210 0.009906801 -0.002809976 0.018492965 0.007033567 -0.017040716 -0.008769476 0.009677539 0.016710290 -0.006422686 0.099168067 0.039646147 (Enter /usr/local/gaussian16_gaussview6/g16/l716.exe) Closed 1 1 1 -228.401043461379 -228.401044492797 -0.000001031417 -228.401044368725 0.000000124071 -228.401044666031 -0.000000297305 -228.401044680284 -0.000000014254 -228.401044680823 -0.000000000539 -228.401044680913 -0.000000000090 -228.401044680918 -0.000000000005 -228.401044680918 -0.000000000000 -228.401044681 9 2.266338967881e+02 -7.685019518749e+02 2.015449850812e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1879048192 LenX= 1875767398 LenY= 1875761332 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. (Enter /usr/local/gaussian16_gaussview6/g16/l716.exe) alpha 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845396 -18.845263 -10.080337 -10.015630 -0.916965 -0.833739 -0.628402 -0.408333 -0.352792 -0.341475 -0.330054 -0.289233 -0.273689 -0.162645 -0.144675 -0.134875 0.085788 0.116508 0.160586 0.180473 0.254425 0.314210 0.392234 0.484129 0.556269 0.584705 0.585749 0.592899 0.647933 0.679166 0.695502 0.707572 0.707897 0.858751 0.967902 0.974458 1.067251 1.099671 1.167089 1.199731 1.278867 1.328115 1.485249 1.546804 1.622673 1.651359 1.692060 1.750795 1.816904 1.824337 1.930728 2.075245 2.104209 2.204071 2.229972 2.472423 2.521607 2.523877 2.739259 2.760289 2.763698 2.779549 2.859394 2.901084 2.964197 3.091483 3.264153 3.360821 3.458481 3.699201 3.794492 28.775142 28.784100 15.766119 15.758669 2.759785 3.075905 1.516228 1.964101 1.039175 1.279120 2.042922 2.074278 1.550529 2.302305 2.214001 2.414568 1.921841 0.818898 0.859861 1.163995 1.720532 1.466305 1.524367 1.429725 1.315926 1.701423 2.858756 3.789131 2.287757 2.190125 2.471485 3.147097 2.233466 1.884016 3.396783 3.370207 3.692747 2.823438 3.408330 3.340826 2.827469 2.606715 4.078903 2.238586 2.528645 2.962875 3.277614 3.083260 2.765775 3.138753 3.944424 3.171126 3.332178 4.128835 4.036565 4.019566 3.569649 3.607513 4.203568 4.323219 4.222587 4.415312 4.380136 4.586608 4.609632 4.625327 5.116464 4.896132 5.371099 5.781623 5.907498 2.266338967881D+02 PT1102.800S 2023-01-31T12:32:32.000 Mulliken charges: 1 1 2 3 4 5 6 7 C O O C H H H 0.146337 -0.487827 -0.678539 -0.091871 0.055282 0.027411 0.029206 -1.00000 -18.84540 -18.84526 -10.08034 -10.01563 -0.91696 -0.83374 -0.62840 -0.40833 -0.35279 -0.34148 -0.33005 -0.28923 -0.27369 -0.16264 -0.14468 -0.13487 0.08579 0.11651 0.16059 0.18047 0.25443 0.31421 0.39223 0.48413 0.55627 0.58470 0.58575 0.59290 0.64793 0.67917 0.69550 0.70757 0.70790 0.85875 0.96790 0.97446 1.06725 1.09967 1.16709 1.19973 1.27887 1.32812 1.48525 1.54680 1.62267 1.65136 1.69206 1.75080 1.81690 1.82434 1.93073 2.07524 2.10421 2.20407 2.22997 2.47242 2.52161 2.52388 2.73926 2.76029 2.76370 2.77955 2.85939 2.90108 2.96420 3.09148 3.26415 3.36082 3.45848 3.69920 3.79449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 C O O C H H H 0.143184 -0.524428 -0.524762 -0.175344 0.044916 0.018463 0.017971 -1.00000 1.53136234e+00 2.14765862e-03 5.12965223e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8923 0.0055 0.1304 3.8945 -29.8974 -33.4476 -23.9896 0.0050 0.2497 0.0004 -0.7859 -4.3361 5.1220 0.0050 0.2497 0.0004 -4.2134 0.0332 0.7243 5.2061 -0.0427 0.3667 -1.3691 -0.0145 -0.2141 0.0008 -178.5943 -131.4539 -27.6427 -0.0208 0.8130 -0.0050 -0.0004 1.2022 -0.0015 -52.2136 -31.9929 -24.5872 0.0027 -0.5703 -0.0294 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -228.4010447 4.795E-9 2.565E-5 -0.5699288,-3.1462256,3.7161544,-0.3230262,0.4568047,-0.567851 C01 [X(C2H3O2)] 1.5223558 -0.1608598 -0.0652964 0.000035441 0.000001248 -0.000015165 -0.000017472 -0.000019250 -0.000005392 -0.000011471 0.000001694 -0.000002139 -0.000046208 0.000034359 -0.000060306 -0.000003934 -0.000013705 0.000039340 0.000041574 0.000000554 0.000027794 0.000002071 -0.000004900 0.000015868 56.0202 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/CRV:2.3,3.1,4.1/rA:7C3O1O1CHHH/rB:s1;s1;s1;s4;s4;s4;/rC:;;;;;;; Gaussian 16 GINC-TETIS ERICK_004 OAc EM64L-G16RevC.01 15 C1[X(C2H3O2)] RM06L def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM06L/def2SVP Freq 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/CRV:2.3,3.1,4.1/rA:7C3O1O1CHHH/rB:s1;s1;s1;s4;s4;s4;/rC:;;;;;;; OAc Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 12 16 16 12 1 1 1 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian16_gaussview6/g16/l101.exe) Structure from the checkpoint file: "OAc.chk" Berny optimization. R1 R2 R3 R4 R5 R6 1 1 1 4 4 4 2 3 4 5 6 7 1.2531 1.2531 1.5465 1.1031 1.1012 1.1012 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 2 2 3 1 1 1 5 5 6 1 1 1 4 4 4 4 4 4 3 4 4 5 6 7 6 7 7 128.2012 115.9282 115.8385 109.4302 112.3066 112.4089 106.5904 106.633 109.153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 5 6 7 89.6243 -152.2127 -28.6554 -88.4845 29.6785 153.2358 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 0.04828 0.05282 0.07741 0.10467 0.10796 0.12475 0.19901 0.22944 0.33507 0.33793 0.34337 0.34998 0.61390 0.78710 Angle between quadratic step and forces= 38.40 degrees. 1 2 0.00024509 0.00000006 0.00000007 0.00000004 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 2.36800 2.36803 2.92242 2.08460 2.08097 2.08095 2.23753 2.02333 2.02176 1.90992 1.96012 1.96191 1.86035 1.86110 1.90508 1.56424 -2.65661 -0.50013 -1.54435 0.51799 2.67447 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00010 0.00011 0.00002 -0.00004 -0.00008 -0.00003 0.00010 -0.00031 0.00044 0.00015 -0.00035 0.00001 0.00001 0.00012 -0.00025 0.00022 0.00036 -0.00000 0.00046 -0.00000 0.00001 -0.00010 0.00011 0.00002 -0.00004 -0.00008 -0.00003 0.00010 -0.00031 0.00044 0.00015 -0.00035 0.00001 0.00001 0.00012 -0.00025 0.00022 0.00036 -0.00000 0.00046 2.36800 2.36804 2.92232 2.08471 2.08099 2.08092 2.23745 2.02330 2.02186 1.90960 1.96056 1.96206 1.86001 1.86110 1.90509 1.56436 -2.65686 -0.49991 -1.54399 0.51798 2.67493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000018 0.000685 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.105355e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 1 1 4 4 4 2 3 4 5 6 7 1.2531 1.2531 1.5465 1.1031 1.1012 1.1012 -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 2 2 3 1 1 1 5 5 6 1 1 1 4 4 4 4 4 4 3 4 4 5 6 7 6 7 7 128.2012 115.9282 115.8385 109.4302 112.3066 112.4089 106.5904 106.633 109.153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 1 1 1 1 1 4 4 4 4 4 5 6 7 5 6 89.6243 -152.2127 -28.6554 -88.4845 29.6785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 75 A 71 A 71 121 75 16 16 111.9228342276 7 7 7 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.253094 0.000000 1.253108 2.254485 0.000000 1.546479 2.378340 2.377203 0.000000 2.177952 2.897434 2.888207 1.103122 0.000000 2.212923 3.263654 2.572253 1.101203 1.767265 0.000000 2.214186 2.571769 3.266648 1.101193 1.767747 1.794711 0.000000 C2H3O2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 56.0202 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/CRV:2.3,3.1,4.1/rA:7C3O1O1CHHH/rB:s1;s1;s1;s4;s4;s4;/rC:;;;;;;; 11.5301005 10.0092793 5.5412448 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= 75 75 75 75 75 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -228.401044680916 -228.401044681 1 2.266338967814e+02 -7.685019526101e+02 2.015449858231e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1879048192 LenX= 1875767398 LenY= 1875761332 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. Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111 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. 2045 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=10435144. 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= 2556 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1879048192 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 3.67D-15 4.17D-09 XBig12= 4.28D+01 4.86D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.67D-15 4.17D-09 XBig12= 2.48D+01 1.65D+00. 21 vectors produced by pass 2 Test12= 3.67D-15 4.17D-09 XBig12= 5.30D-01 2.11D-01. 21 vectors produced by pass 3 Test12= 3.67D-15 4.17D-09 XBig12= 3.15D-03 1.20D-02. 21 vectors produced by pass 4 Test12= 3.67D-15 4.17D-09 XBig12= 1.60D-06 2.58D-04. 13 vectors produced by pass 5 Test12= 3.67D-15 4.17D-09 XBig12= 9.46D-10 6.35D-06. 4 vectors produced by pass 6 Test12= 3.67D-15 4.17D-09 XBig12= 6.66D-13 1.62D-07. 1 vectors produced by pass 7 Test12= 3.67D-15 4.17D-09 XBig12= 4.01D-16 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 123 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 33.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 35.529 -0.020 39.590 -0.141 0.001 26.068 40.352 -0.074 63.408 -0.212 -0.000 30.116 (Enter /usr/local/gaussian16_gaussview6/g16/l716.exe) PT342.900S 2023-01-31T12:34:00.000 -18.84540 -18.84526 -10.08034 -10.01563 -0.91696 -0.83374 -0.62840 -0.40833 -0.35279 -0.34148 -0.33005 -0.28923 -0.27369 -0.16264 -0.14468 -0.13487 0.08579 0.11651 0.16059 0.18047 0.25443 0.31421 0.39223 0.48413 0.55627 0.58470 0.58575 0.59290 0.64793 0.67917 0.69550 0.70757 0.70790 0.85875 0.96790 0.97446 1.06725 1.09967 1.16709 1.19973 1.27887 1.32812 1.48525 1.54680 1.62267 1.65136 1.69206 1.75080 1.81690 1.82434 1.93073 2.07524 2.10421 2.20407 2.22997 2.47242 2.52161 2.52388 2.73926 2.76029 2.76370 2.77955 2.85939 2.90108 2.96420 3.09148 3.26415 3.36082 3.45848 3.69920 3.79449 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 C O O C H H H 0.143184 -0.524428 -0.524763 -0.175344 0.044916 0.018463 0.017971 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 C O O C 0.143184 -0.524428 -0.524763 -0.093994 -1.00000 1.53136237e+00 2.14785573e-03 5.12964817e-02 3.55289336e+01 -2.02858779e-02 3.95899437e+01 -1.41333072e-01 7.70360378e-04 2.60683837e+01 -97.4039 -74.8742 -11.5210 0.0011 0.0013 0.0015 32.0890 437.6985 595.5350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9042 437.3844 595.5349 651.8636 901.4247 986.1748 1014.6784 1301.6855 1406.2147 1408.2891 1433.2420 1768.2842 3011.1301 3119.8801 3133.7847 1.0914 2.7900 2.2938 4.5832 6.4571 1.5041 2.1570 1.2914 3.5649 1.0598 1.3026 11.1934 1.0374 1.1017 1.1058 0.0002 0.3145 0.4793 1.1475 3.0913 0.8618 1.3085 1.2892 4.1534 1.2384 1.5766 20.6214 5.5417 6.3184 6.3984 0.8638 0.5627 7.4476 16.7292 73.2054 6.6654 10.9846 4.8082 347.7476 26.7478 85.9737 627.8451 42.5802 46.1824 70.4627 0.00 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-0.18 -0.04 -0.30 0.55 -0.16 0.26 0.37 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.00 -0.06 -0.00 0.02 0.71 -0.01 -0.27 0.04 -0.38 0.26 0.07 0.44 -0.11 -0.00 -0.02 0.03 -0.05 0.00 0.03 0.05 0.00 0.04 0.00 -0.05 0.29 0.00 -0.12 -0.26 -0.41 0.45 -0.26 0.40 0.46 -0.00 0.81 0.00 0.13 -0.29 -0.00 -0.13 -0.29 0.00 0.00 -0.05 0.00 0.00 -0.11 -0.00 0.23 0.04 0.10 -0.23 0.05 -0.10 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.01 0.18 -0.01 0.57 0.20 -0.46 -0.26 0.20 0.47 -0.25 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 0.26 -0.01 0.75 -0.16 0.35 0.17 -0.16 -0.35 0.17 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 -0.00 0.00 -0.01 0.00 -0.26 0.57 0.32 0.26 0.57 -0.31 6 8 8 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 6 8 8 6 1 1 1 12.00000 15.99491 15.99491 12.00000 1.00783 1.00783 1.00783 59.01330 156.52433 180.30681 325.69238 1.0 0.00197 0.00133 -0.00197 1.0 1.0E-5 -0.00133 -1.0E-5 1.0 asymmetric 1 0.55336 0.48037 0.26594 11.53010 10.00928 5.54124 126717.3 22.88 629.30 856.84 937.89 1296.95 1418.89 1459.90 1872.84 2023.23 2026.21 2062.12 2544.17 4332.34 4488.81 4508.82 0.048264 0.052737 0.053681 0.019929 -228.352781 -228.348308 -228.347364 -228.381116 33.093 13.031 71.037 0.000 0.000 0.000 0.889 2.981 38.146 0.889 2.981 23.734 31.315 7.070 9.157 1 0.593 1.986 7.089 2 0.798 1.389 0.835 3 0.953 1.041 0.457 0.681384e-09 -9.166608 -21.106895 0.107969e+14 13.033301 30.010284 0.111421e-20 -20.953033 -48.246142 1 0.130263e+02 1.114822 2.566972 2 0.396059e+00 -0.402240 -0.926191 3 0.251882e+00 -0.598802 -1.378793 0.176553e+02 1.246876 2.871037 1 0.135359e+02 1.131488 2.605346 2 0.113786e+01 0.056088 0.129148 3 0.105986e+01 0.025249 0.058138 0.100000e+01 0.000000 0.000000 0.178188e+08 7.250879 16.695765 0.343199e+05 4.535546 10.443481 OAc ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8923 0.0055 0.1304 3.8945 -29.8974 -33.4476 -23.9896 0.0050 0.2497 0.0004 -0.7859 -4.3361 5.1220 0.0050 0.2497 0.0004 -4.2134 0.0332 0.7243 5.2061 -0.0427 0.3667 -1.3691 -0.0145 -0.2141 0.0008 -178.5943 -131.4539 -27.6427 -0.0208 0.8130 -0.0050 -0.0004 1.2022 -0.0015 -52.2136 -31.9929 -24.5872 0.0027 -0.5703 -0.0294 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -228.4010447 7.808E-10 2.565E-5 0.0482641 0.0527368 -228.3483079 -228.3473637 -228.3811159 -0.5699289,-3.1462255,3.7161544,-0.3230265,0.4568046,-0.567851 C01 [X(C2H3O2)] 1.5223558 -0.1608597 -0.0652965 1.9535093 0.0239488 -0.1064787 0.023356 2.093846 0.1578516 -0.0985571 0.1568966 0.1498903 -1.0963409 0.4121036 0.08305 0.2767439 -1.6109252 -0.1005262 0.063122 -0.1200139 -0.564555 -1.2646666 -0.4975159 0.0182558 -0.3612584 -1.4504559 -0.0569514 0.0229848 -0.0356711 -0.5572479 -0.5602005 0.0821052 -0.0070894 0.086796 0.1627659 0.0064381 -0.0595665 0.0123724 0.0950624 0.0054098 0.0135695 -0.0603697 0.0192289 0.0818077 0.0268508 -0.1288552 0.0338787 -0.1451772 0.0008506 0.0298482 0.0275112 0.1031711 -0.1392511 -0.1324471 0.0999497 -0.1254236 -0.0067572 -0.0385616 -0.0640594 0.0451207 -0.1480376 -0.1377875 0.0987842 0.1009223 0.0779609 0.0287846 35.5107098|0.4851316|39.4578537|-0.7441222|1.0814805|26.2186975 0.000035451 0.000001291 -0.000015163 -0.000017469 -0.000019270 -0.000005393 -0.000011481 0.000001676 -0.000002139 -0.000046210 0.000034355 -0.000060307 -0.000003934 -0.000013705 0.000039340 0.000041574 0.000000555 0.000027794 0.000002069 -0.000004902 0.000015869 56.0202 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/CRV:2.3,3.1,4.1/rA:7C3O1O1CHHH/rB:s1;s1;s1;s4;s4;s4;/rC:;;;;;;;