Gaussian 16 GINC-C11-25 MAHIKAL TFE-an-CO2-new ES64L-G16RevC.01 3-Jun-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 11 11 (5D, 7F) def2SVP UTPSSh def2SVP FOpt #putpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) opt scrf=(smd,solvent=acetonitrile) empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) 141.0255096 -1 1 AuxInfo=1/0/N:5,9,1,2,3,4,10,11,8/E:(4,5,6)(7,8)/CRV:2.3,7.1,8.1/rA:11CFFFCHHOC3O1O1/rB:s1;s1;s1;s1;s5;s5;s5;s8;s9;s9;/rC:;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/users/mahikal/TFE-an-CO2-new/Gau-34954.inp" -scrdir="/cluster/work/users/mahikal/TFE-an-CO2-new/" LindaWorkers=c11-25-ib NProcShared=40 mem=25GB chk=/cluster/work/users/mahikal/chkfile/TFE-an-CO2-new.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) opt scrf=(smd,s 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=3,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3 4//1 5/5=2,7=128,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=3/2 99//99 2/9=110,15=3/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=128,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TFE-an-CO2-new 1 2 3 4 5 6 7 8 9 10 11 12 19 19 19 12 1 1 16 12 16 16 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 15.9949146 0 1 1 1 0 1 1 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 5 5 5 8 9 9 2 3 4 5 6 7 8 9 10 11 1.3449 1.3482 1.3462 1.5178 1.0982 1.0969 1.4238 1.3479 1.2076 1.3318 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 2 2 2 3 3 4 1 1 1 6 6 7 5 8 8 10 1 1 1 1 1 1 5 5 5 5 5 5 8 9 9 9 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 11 107.9301 107.7344 110.2167 107.0265 111.6536 112.0854 108.9234 108.8105 109.1601 110.644 111.517 107.7346 116.6135 126.1169 107.4703 126.4079 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 2 2 2 3 3 3 4 4 4 1 6 7 5 5 8 1 1 1 1 1 1 1 1 1 5 5 5 8 8 9 5 5 5 5 5 5 5 5 5 8 8 8 9 9 10 6 7 8 6 7 8 6 7 8 9 9 9 10 11 11 -56.0658 64.6323 -178.0437 63.8799 -175.422 -58.0979 -176.0482 -55.3501 61.9739 98.0841 -22.3155 -143.9141 4.1703 -176.5938 179.0943 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 11 1.00e+00 60 F IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 9 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.01167 0.01681 0.04043 0.05281 0.05740 0.08320 0.08426 0.10873 0.13762 0.14765 0.22304 0.24936 0.25107 0.25231 0.27986 0.29297 0.30791 0.33700 0.34091 0.41520 0.47925 0.55802 0.55851 0.56901 0.70258 0.94297 -3.59622325e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.56066 2.55315 2.55670 2.86350 2.08342 2.08600 2.63453 2.78906 2.34346 2.33049 1.86826 1.86275 1.94167 1.85828 1.96133 1.96520 1.87578 1.86836 1.92562 1.91786 1.94243 1.93154 2.03788 2.02136 1.93706 2.32467 -1.00092 1.05863 -3.12166 1.09367 -3.12997 -1.02707 -3.09111 -1.03156 1.07134 1.79328 -0.28742 -2.42533 0.11404 -3.04048 3.12504 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00006 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -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 0.00000 0.00004 -0.00000 0.00000 0.00002 -0.00003 -0.00004 -0.00007 0.00005 -0.00010 0.00004 -0.00002 -0.00003 0.00009 0.00000 -0.00008 -0.00001 0.00002 -0.00002 0.00010 0.00003 -0.00012 -0.00039 -0.00013 0.00002 0.00011 0.00019 0.00031 0.00017 0.00023 0.00035 0.00021 0.00029 0.00041 0.00027 0.00017 0.00017 0.00011 -0.00033 -0.00042 -0.00011 -0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00003 0.00005 0.00014 -0.00001 0.00013 -0.00007 0.00001 0.00001 -0.00007 0.00003 0.00009 -0.00000 -0.00005 -0.00002 -0.00002 -0.00005 0.00013 0.00035 0.00010 -0.00000 -0.00010 -0.00004 -0.00009 0.00003 -0.00011 -0.00015 -0.00003 -0.00012 -0.00017 -0.00004 0.00024 0.00029 0.00025 -0.00021 -0.00030 -0.00012 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00007 0.00004 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00003 0.00008 -0.00003 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00015 0.00022 0.00021 0.00012 0.00020 0.00018 0.00017 0.00024 0.00023 0.00041 0.00046 0.00036 -0.00054 -0.00072 -0.00023 2.56065 2.55315 2.55671 2.86352 2.08340 2.08600 2.63453 2.78913 2.34351 2.33052 1.86823 1.86274 1.94165 1.85829 1.96136 1.96521 1.87577 1.86833 1.92559 1.91794 1.94240 1.93156 2.03785 2.02134 1.93707 2.32468 -1.00077 1.05885 -3.12145 1.09379 -3.12977 -1.02689 -3.09094 -1.03132 1.07156 1.79369 -0.28696 -2.42497 0.11350 -3.04120 3.12481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.001200 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.745856e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 5 5 5 8 9 9 2 3 4 5 6 7 8 9 10 11 1.355 1.3511 1.3529 1.5153 1.1025 1.1039 1.3941 1.4759 1.2401 1.2332 -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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 2 3 3 4 1 1 1 6 6 7 5 8 8 10 1 1 1 1 1 1 5 5 5 5 5 5 8 9 9 9 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 11 107.0434 106.7277 111.2492 106.4716 112.3757 112.5979 107.4742 107.0493 110.3301 109.8852 111.2931 110.6692 116.7617 115.8157 110.9852 133.1937 -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 2 2 2 3 3 3 4 4 4 1 6 7 5 5 1 1 1 1 1 1 1 1 1 5 5 5 8 8 5 5 5 5 5 5 5 5 5 8 8 8 9 9 6 7 8 6 7 8 6 7 8 9 9 9 10 11 -57.3486 60.6548 -178.8579 62.6624 -179.3341 -58.8468 -177.1077 -59.1042 61.3831 102.7473 -16.4679 -138.9613 6.5338 -174.2066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0060318253 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 141.0255096 AuxInfo=1/0/N:5,9,1,2,3,4,10,11,8/E:(4,5,6)(7,8)/CRV:2.3,7.1,8.1/rA:11CFFFCHHOC3O1O1/rB:s1;s1;s1;s1;s5;s5;s5;s8;s9;s9;/rC:;;;;;;;;;;; 0.000000 1.344887 0.000000 1.348187 2.177777 0.000000 1.346156 2.173428 2.166237 0.000000 1.517843 2.350195 2.373105 2.377491 0.000000 2.142653 2.584151 2.669633 3.299323 1.098171 0.000000 2.140279 2.646940 3.294595 2.610487 1.096926 1.805166 0.000000 2.397879 3.577232 2.785910 2.827524 1.423847 2.092924 2.045018 0.000000 3.220844 4.353083 3.085701 3.873719 2.358764 2.474919 3.187019 1.347926 0.000000 3.502411 4.391104 3.160760 4.465205 2.715143 2.325452 3.649723 2.279080 1.207623 0.000000 4.239483 5.485395 4.023037 4.583854 3.486296 3.772275 4.166795 2.160697 1.331845 2.267463 0.000000 3.4589594 1.0012033 0.9422296 -18.92550 -10.35104 -10.19401 -10.17187 -1.25875 -1.17121 -1.16775 -1.02597 -0.92298 -0.82534 -0.72420 -0.62959 -0.56316 -0.55913 -0.53705 -0.49181 -0.44020 -0.43281 -0.42630 -0.39867 -0.38991 -0.38559 -0.38269 -0.37461 -0.34475 -0.33082 -0.29218 -0.24390 -0.20933 -0.16926 -0.14467 0.09973 0.11583 0.12154 0.12839 0.18595 0.20401 0.22821 0.24125 0.25713 0.37083 0.38738 0.42131 0.45992 0.48123 0.50003 0.52884 0.53454 0.56987 0.59547 0.63869 0.66577 0.67329 0.70583 0.74267 0.80652 0.94469 0.99241 1.01458 1.03914 1.05590 1.08046 1.10689 1.11399 1.14490 1.15347 1.18596 1.20488 1.26516 1.29553 1.32775 1.35150 1.41751 1.42216 1.46776 1.49102 1.55345 1.56198 1.58654 1.62045 1.62866 1.69243 1.71645 1.75816 1.77478 1.82767 1.85657 1.90531 1.92813 1.93547 1.96619 2.00161 2.05722 2.08755 2.12680 2.22689 2.33627 2.34431 2.45494 2.67560 2.73438 2.74851 2.77208 2.81003 2.82743 2.84173 2.94551 2.95314 2.99933 3.03955 3.04101 3.04606 3.05025 3.05267 3.08404 3.10691 3.13807 3.18968 3.20704 3.28069 3.33002 3.37867 3.41540 3.52154 3.55621 3.56765 3.65752 3.76538 3.80955 3.85086 3.85678 -24.62987 -24.62702 -24.62674 -19.05567 -18.96879 -18.92550 -10.35104 -10.19401 -10.17187 -1.25875 -1.17121 -1.16775 -1.02597 -0.92298 -0.82534 -0.72420 -0.62959 -0.56316 -0.55913 -0.53705 -0.49181 -0.44020 -0.43281 -0.42630 -0.39867 -0.38991 -0.38559 -0.38269 -0.37461 -0.34475 -0.33082 -0.29218 -0.24390 -0.20933 -0.16926 -0.14467 0.09973 0.11583 0.12154 0.12839 0.18595 0.20401 0.22821 0.24125 0.25713 0.37083 0.38738 0.42131 0.45992 0.48123 0.50003 0.52884 0.53454 0.56987 0.59547 0.63869 0.66577 0.67329 0.70583 0.74267 0.80652 0.94469 0.99241 1.01458 1.03914 1.05590 1.08046 1.10689 1.11399 1.14490 1.15347 1.18596 1.20488 1.26516 1.29553 1.32775 1.35150 1.41751 1.42216 1.46776 1.49102 1.55345 1.56198 1.58654 1.62045 1.62866 1.69243 1.71645 1.75816 1.77478 1.82767 1.85657 1.90531 1.92813 1.93547 1.96619 2.00161 2.05722 2.08755 2.12680 2.22689 2.33627 2.34431 2.45494 2.67560 2.73438 2.74851 2.77208 2.81003 2.82743 2.84173 2.94551 2.95314 2.99933 3.03955 3.04101 3.04606 3.05025 3.05267 3.08404 3.10691 3.13807 3.18968 3.20704 3.28069 3.33002 3.37867 3.41540 3.52154 3.55621 3.56765 3.65752 3.76538 3.80955 3.85086 3.85678 -5.7002 6.1522 -9.3738 12.5781 -59.1210 -62.9269 -74.3162 3.2078 -16.0723 17.2045 6.3337 2.5278 -8.8615 3.2078 -16.0723 17.2045 4.4965 -5.0380 -219.6052 -3.1094 -4.2695 -71.9279 -29.5109 29.9768 -81.7481 7.3557 -406.3913 -485.2413 -972.4395 99.9738 -155.7268 130.6250 178.9613 -195.5257 200.4659 -147.8200 -253.5953 -285.6062 51.1066 -68.9523 56.4255 0 0 0 0 0 0 0 0 0 0 0 141.0255096 AuxInfo=1/0/N:5,9,1,2,3,4,10,11,8/E:(4,5,6)(7,8)/CRV:2.3,7.1,8.1/rA:11CFFFCHHOC3O1O1/rB:s1;s1;s1;s1;s5;s5;s5;s8;s9;s9;/rC:;;;;;;;;;;; 0.000000 1.355041 0.000000 1.351067 2.175935 0.000000 1.352948 2.173003 2.166201 0.000000 1.515300 2.370781 2.383320 2.387922 0.000000 2.124837 2.594507 2.651951 3.299841 1.102499 0.000000 2.120258 2.613713 3.293829 2.623795 1.103865 1.806078 0.000000 2.389066 3.578991 2.810713 2.837806 1.394131 2.067708 2.061193 0.000000 3.356342 4.484981 3.248389 4.040804 2.444365 2.498501 3.294073 1.475909 0.000000 3.534792 4.391889 3.303688 4.542882 2.650226 2.164515 3.560137 2.304402 1.240107 0.000000 4.287673 5.526545 4.077652 4.703116 3.493706 3.709293 4.242923 2.236711 1.233240 2.269873 0.000000 3.4535411 0.9687487 0.9144453 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= 145 145 145 145 145 MxSgAt= 11 MxSgA2= 11. 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. 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= 145 144 145 145 145 MxSgAt= 11 MxSgA2= 11. 1 -0.0000 1 2 3 4 5 6 7 8 9 10 11 C F F F C H H O C O O 13 19 19 19 13 1 1 17 13 17 17 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 1 2 3 4 5 6 7 8 9 10 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 F 19 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 F 19 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 F 19 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 8 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 10 O 17 -2.24261653e+00 2.42045974e+00 -3.68794291e+00 1 2 3 4 5 6 7 8 9 10 11 6 9 9 9 6 1 1 8 6 8 8 0.001920285 -0.000903867 0.011072125 -0.001058360 0.004130963 -0.004822796 0.000096148 0.000532310 -0.002568491 -0.001652971 -0.000824758 -0.002702777 -0.000314911 -0.009648769 0.000893420 0.001778990 0.000432387 -0.000514402 -0.001899155 0.002750353 -0.001385961 -0.039104369 0.035759938 -0.015166452 0.026551784 -0.147217263 0.031150332 0.017218956 0.050633980 -0.003830005 -0.003536397 0.064354726 -0.012124992 0.147217263 0.032031743 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 1 1 -640.401516586980 -640.401519059400 -0.000002472419 -640.401519066268 -0.000000006868 -640.401519070578 -0.000000004310 -640.401519074072 -0.000000003494 -640.401519074213 -0.000000000141 -640.401519074220 -0.000000000007 -640.401519074 7 -0.0000 6.362358744280e+02 -2.508586931714e+03 7.418469251316e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3268596693 LenY= 3268575227 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. -0.0000 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 C F F F C H H O C O O 13 19 19 19 13 1 1 17 13 17 17 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 1 2 3 4 5 6 7 8 9 10 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2 F 19 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 F 19 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4 F 19 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 8 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 10 O 17 PT2675.700S Thu Jun 3 21:35:07 2021 -18.96407 -10.34347 -10.20304 -10.16226 -1.25056 -1.16251 -1.16067 -0.99914 -0.91769 -0.87931 -0.71162 -0.61848 -0.55373 -0.55216 -0.51923 -0.47876 -0.43227 -0.42702 -0.41873 -0.39558 -0.38666 -0.38026 -0.37598 -0.36906 -0.34808 -0.34358 -0.28990 -0.23171 -0.21608 -0.20146 -0.18018 0.10388 0.11437 0.12243 0.13495 0.18256 0.20861 0.21955 0.24689 0.27474 0.32891 0.37177 0.42276 0.46198 0.48713 0.50484 0.53262 0.55196 0.58340 0.59421 0.63599 0.66960 0.67412 0.70592 0.73417 0.81680 0.94565 0.96351 1.01875 1.03529 1.05438 1.07398 1.09234 1.11844 1.13585 1.14633 1.17892 1.22382 1.25974 1.29875 1.32865 1.34995 1.42084 1.44218 1.47397 1.49251 1.55073 1.56107 1.59430 1.62574 1.65153 1.67400 1.70110 1.76732 1.78350 1.82712 1.85462 1.86449 1.90906 1.93105 1.96380 2.00398 2.03935 2.10346 2.15282 2.23536 2.31105 2.35564 2.44499 2.66991 2.70117 2.72302 2.76612 2.80042 2.82994 2.84594 2.95568 3.00112 3.00608 3.04655 3.04780 3.05302 3.05542 3.05604 3.06120 3.09015 3.15675 3.18001 3.18464 3.27254 3.35653 3.41246 3.42471 3.49685 3.54603 3.56185 3.64511 3.68649 3.82621 3.85019 3.85669 -24.62364 -24.62216 -24.62097 -19.03322 -18.97097 -18.96407 -10.34347 -10.20304 -10.16226 -1.25056 -1.16251 -1.16067 -0.99914 -0.91769 -0.87931 -0.71162 -0.61848 -0.55373 -0.55216 -0.51923 -0.47876 -0.43227 -0.42702 -0.41873 -0.39558 -0.38666 -0.38026 -0.37598 -0.36906 -0.34808 -0.34358 -0.28990 -0.23171 -0.21608 -0.20146 -0.18018 0.10388 0.11437 0.12243 0.13495 0.18256 0.20861 0.21955 0.24689 0.27474 0.32891 0.37177 0.42276 0.46198 0.48713 0.50484 0.53262 0.55196 0.58340 0.59421 0.63599 0.66960 0.67412 0.70592 0.73417 0.81680 0.94565 0.96351 1.01875 1.03529 1.05438 1.07398 1.09234 1.11844 1.13585 1.14633 1.17892 1.22382 1.25974 1.29875 1.32865 1.34995 1.42084 1.44218 1.47397 1.49251 1.55073 1.56107 1.59430 1.62574 1.65153 1.67400 1.70110 1.76732 1.78350 1.82712 1.85462 1.86449 1.90906 1.93105 1.96380 2.00398 2.03935 2.10346 2.15282 2.23536 2.31105 2.35564 2.44499 2.66991 2.70117 2.72302 2.76612 2.80042 2.82994 2.84594 2.95568 3.00112 3.00608 3.04655 3.04780 3.05302 3.05542 3.05604 3.06120 3.09015 3.15675 3.18001 3.18464 3.27254 3.35653 3.41246 3.42471 3.49685 3.54603 3.56185 3.64511 3.68649 3.82621 3.85019 3.85669 -1.78566478e+00 1.74116437e+00 -3.48262513e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5387 4.4256 -8.8519 10.8877 -59.0723 -61.2565 -73.3994 2.3745 -14.5487 13.2165 5.5038 3.3196 -8.8233 2.3745 -14.5487 13.2165 10.1835 -13.0321 -217.0313 -0.3831 -6.1126 -71.6659 -26.2945 18.4279 -76.4171 4.5615 -413.5160 -480.7127 -986.2322 103.1255 -157.7050 132.4751 165.4544 -198.8554 170.5758 -149.2196 -260.0182 -275.5824 48.4695 -67.4482 50.4352 0 -640.4015191 0. 0. 0. 7.277E-9 1.904E-5 4.0919253,2.4680045,-6.5599298,1.7653636,-10.8166244,9.8261484 Unknown -2.193549 2.2408374 -1.7262572 0.000019857 -0.000012905 -0.000005400 0.000004317 -0.000012254 -0.000011576 -0.000006037 -0.000001793 0.000001145 -0.000003822 -0.000016663 -0.000011075 -0.000008846 0.000001780 0.000028218 0.000000054 -0.000001495 -0.000011271 -0.000005271 0.000007295 -0.000011143 -0.000008513 0.000018252 -0.000021657 -0.000028949 -0.000008053 -0.000012371 0.000029210 0.000060041 0.000016236 0.000008001 -0.000034204 0.000038895 141.0255096 AuxInfo=1/0/N:5,9,1,2,3,4,10,11,8/E:(4,5,6)(7,8)/CRV:2.3,7.1,8.1/rA:11CFFFCHHOC3O1O1/rB:s1;s1;s1;s1;s5;s5;s5;s8;s9;s9;/rC:;;;;;;;;;;; Gaussian 16 GINC-C11-25 MAHIKAL TFE-an-CO2-new ES64L-G16RevC.01 3-Jun-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UTPSSh def2SVP Freq #putpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) freq scrf=(smd,solvent=acetonitrile) geom=check guess=read empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) 0 0 0 0 0 0 0 0 0 0 0 141.0255096 AuxInfo=1/0/N:5,9,1,2,3,4,10,11,8/E:(4,5,6)(7,8)/CRV:2.3,7.1,8.1/rA:11CFFFCHHOC3O1O1/rB:s1;s1;s1;s1;s5;s5;s5;s8;s9;s9;/rC:;;;;;;;;;;; NProcShared=40 LindaWorkers=c11-25-ib mem=25GB chk=/cluster/work/users/mahikal/chkfile/TFE-an-CO2-new.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) freq scrf=(smd, 1/10=4,29=2,30=1,38=1/1,3 2/12=2,15=3,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,71=2,72=2,74=-35,116=2,124=31,140=1,175=1219000,176=1223000/1,2,3 4/5=1/1 5/5=2,7=128,8=3,13=1,38=6,53=2,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/10=4,30=1/3 99//99 TFE-an-CO2-new Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 19 19 19 12 1 1 16 12 16 16 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 15.9949146 0 1 1 1 0 1 1 0 0 0 0 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 5.6000000 5.6000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 1 5 5 5 8 9 9 2 3 4 5 6 7 8 9 10 11 1.355 1.3511 1.3529 1.5153 1.1025 1.1039 1.3941 1.4759 1.2401 1.2332 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 2 2 2 3 3 4 1 1 1 6 6 7 5 8 8 10 1 1 1 1 1 1 5 5 5 5 5 5 8 9 9 9 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 11 107.0434 106.7277 111.2492 106.4716 112.3757 112.5979 107.4742 107.0493 110.3301 109.8852 111.2931 110.6692 116.7617 115.8157 110.9852 133.1937 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 2 2 2 3 3 3 4 4 4 1 6 7 5 5 8 1 1 1 1 1 1 1 1 1 5 5 5 8 8 9 5 5 5 5 5 5 5 5 5 8 8 8 9 9 10 6 7 8 6 7 8 6 7 8 9 9 9 10 11 11 -57.3486 60.6548 -178.8579 62.6624 -179.3341 -58.8468 -177.1077 -59.1042 61.3831 102.7473 -16.4679 -138.9613 6.5338 -174.2066 179.0517 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. 0.00257 0.00398 0.01236 0.04316 0.05707 0.06896 0.09187 0.09488 0.10224 0.12283 0.13109 0.17934 0.23319 0.23670 0.25143 0.26186 0.31780 0.32957 0.33043 0.33835 0.34230 0.35577 0.40736 0.48884 0.51469 0.66280 0.83042 Angle between quadratic step and forces= 77.91 degrees. 1 2 0.00091017 0.00000081 0.00000041 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.56066 2.55315 2.55670 2.86350 2.08342 2.08600 2.63453 2.78906 2.34346 2.33049 1.86826 1.86275 1.94167 1.85828 1.96133 1.96520 1.87578 1.86836 1.92562 1.91786 1.94243 1.93154 2.03788 2.02136 1.93706 2.32467 -1.00092 1.05863 -3.12166 1.09367 -3.12997 -1.02707 -3.09111 -1.03156 1.07134 1.79328 -0.28742 -2.42533 0.11404 -3.04048 3.12504 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00006 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00009 0.00004 -0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00005 -0.00004 0.00002 -0.00008 0.00005 -0.00013 0.00019 0.00003 -0.00000 0.00004 -0.00004 -0.00038 -0.00034 -0.00015 -0.00042 -0.00038 -0.00019 -0.00037 -0.00033 -0.00013 0.00192 0.00210 0.00200 -0.00144 -0.00149 -0.00006 0.00001 -0.00004 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00009 0.00004 -0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00005 -0.00004 0.00002 -0.00008 0.00005 -0.00013 0.00019 0.00003 -0.00000 0.00004 -0.00004 -0.00038 -0.00034 -0.00015 -0.00042 -0.00038 -0.00019 -0.00037 -0.00033 -0.00013 0.00192 0.00210 0.00200 -0.00144 -0.00149 -0.00006 2.56066 2.55311 2.55674 2.86349 2.08341 2.08602 2.63451 2.78909 2.34355 2.33053 1.86825 1.86273 1.94163 1.85829 1.96133 1.96526 1.87574 1.86838 1.92555 1.91790 1.94230 1.93173 2.03790 2.02136 1.93709 2.32463 -1.00131 1.05828 -3.12181 1.09325 -3.13035 -1.02726 -3.09148 -1.03189 1.07120 1.79519 -0.28532 -2.42333 0.11260 -3.04197 3.12498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.002781 0.000910 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.830927e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 11 11 11 1.00e+00 60 F IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0058419974 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.355041 0.000000 1.351067 2.175935 0.000000 1.352948 2.173003 2.166201 0.000000 1.515300 2.370781 2.383320 2.387922 0.000000 2.124837 2.594507 2.651951 3.299841 1.102499 0.000000 2.120258 2.613713 3.293829 2.623795 1.103865 1.806078 0.000000 2.389066 3.578991 2.810713 2.837806 1.394131 2.067708 2.061193 0.000000 3.356342 4.484981 3.248389 4.040804 2.444365 2.498501 3.294073 1.475909 0.000000 3.534792 4.391889 3.303688 4.542882 2.650226 2.164515 3.560137 2.304402 1.240107 0.000000 4.287673 5.526545 4.077652 4.703116 3.493706 3.709293 4.242923 2.236711 1.233240 2.269873 0.000000 3.4535411 0.9687487 0.9144453 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. 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= 145 144 145 145 145 MxSgAt= 11 MxSgA2= 11. 1 open 1 1 1 -640.401519074220 -640.401519074 1 -0.0000 6.362358744365e+02 -2.508586933198e+03 7.418469266070e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3268596693 LenY= 3268575227 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. -0.0000 Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111 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. 3272 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=125592829. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3355443200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.00D-14 2.78D-09 XBig12= 8.17D+01 3.04D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.00D-14 2.78D-09 XBig12= 3.17D+01 1.17D+00. 33 vectors produced by pass 2 Test12= 2.00D-14 2.78D-09 XBig12= 1.40D-01 3.81D-02. 33 vectors produced by pass 3 Test12= 2.00D-14 2.78D-09 XBig12= 4.30D-04 2.36D-03. 33 vectors produced by pass 4 Test12= 2.00D-14 2.78D-09 XBig12= 6.13D-07 8.61D-05. 29 vectors produced by pass 5 Test12= 2.00D-14 2.78D-09 XBig12= 4.64D-10 2.18D-06. 5 vectors produced by pass 6 Test12= 2.00D-14 2.78D-09 XBig12= 3.35D-13 5.11D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 199 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.14 Bohr**3. 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745.43 748.66 852.20 919.04 965.92 1134.47 1138.94 1197.92 1395.13 1600.60 1637.46 1670.65 1819.98 1866.71 1907.01 2036.95 2089.41 2676.50 4363.57 4462.71 0.059042 0.067191 0.068135 0.024350 -640.342477 -640.334328 -640.333384 -640.377169 42.163 27.511 92.154 0.000 0.000 0.000 0.889 2.981 40.784 0.889 2.981 29.042 40.386 21.550 22.328 1 0.595 1.977 4.787 2 0.596 1.974 4.500 3 0.599 1.966 4.018 4 0.653 1.791 1.859 5 0.673 1.733 1.612 6 0.734 1.557 1.127 7 0.756 1.497 1.011 8 0.873 1.210 0.614 9 0.875 1.205 0.609 10 0.950 1.048 0.463 0.630734e-11 -11.200154 -25.789308 0.906050e+16 15.957152 36.742701 0.189128e-24 -24.723243 -56.927371 1 0.407189e+01 0.609796 1.404107 2 0.351846e+01 0.546353 1.258023 3 0.274867e+01 0.439123 1.011118 4 0.845663e+00 -0.072803 -0.167634 5 0.723013e+00 -0.140854 -0.324328 6 0.511239e+00 -0.291376 -0.670917 7 0.464474e+00 -0.333038 -0.766849 8 0.312093e+00 -0.505716 -1.164454 9 0.310106e+00 -0.508489 -1.170840 10 0.254087e+00 -0.595017 -1.370077 0.271683e+03 2.434063 5.604638 1 0.460247e+01 0.662991 1.526593 2 0.405381e+01 0.607863 1.399657 3 0.329378e+01 0.517694 1.192035 4 0.148242e+01 0.170971 0.393675 5 0.137906e+01 0.139583 0.321403 6 0.121510e+01 0.084611 0.194825 7 0.118245e+01 0.072782 0.167588 8 0.108941e+01 0.037191 0.085635 9 0.108836e+01 0.036772 0.084671 10 0.106086e+01 0.025657 0.059077 0.100000e+01 0.000000 0.000000 0.672106e+08 7.827438 18.023342 0.496194e+06 5.695651 13.114722 TFE-an-CO2-new ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5387 4.4256 -8.8520 10.8877 -59.0723 -61.2565 -73.3994 2.3745 -14.5487 13.2165 5.5038 3.3195 -8.8233 2.3745 -14.5487 13.2165 10.1835 -13.0321 -217.0313 -0.3831 -6.1126 -71.6659 -26.2945 18.4279 -76.4171 4.5615 -413.5160 -480.7127 -986.2322 103.1255 -157.7050 132.4752 165.4544 -198.8554 170.5758 -149.2196 -260.0182 -275.5825 48.4695 -67.4482 50.4352 0 -640.4015191 0. 0. 0. 4.901E-9 1.905E-5 0.0590418 0.0671911 -640.3343279 -640.3333837 -640.3771692 4.0919264,2.4680014,-6.5599279,1.7653668,-10.8166302,9.826151 Unknown -2.1935503 2.2408376 -1.7262574 1.9506992 0.0084471 0.0528625 0.0053642 1.9675996 -0.0142696 0.0967227 0.0323529 1.8192185 -0.4139158 0.145884 -0.0530544 0.1875294 -1.0746883 0.2122615 -0.1253001 0.3291071 -0.5645589 -0.8993227 0.1729759 0.2449983 0.1617501 -0.4181334 -0.0613523 0.3573632 -0.0947859 -0.6569382 -0.7595303 -0.2958864 -0.2236691 -0.2945421 -0.5992153 -0.1653958 -0.3218487 -0.2125955 -0.6437559 0.3295964 -0.0732139 -0.0277653 -0.4101846 0.7138962 -0.212818 0.0114081 -0.1469829 0.2136741 0.1316278 -0.1816913 0.0269192 -0.0118021 0.0029676 0.0158127 0.0224529 -0.0367062 0.0376623 -0.1550018 0.1342253 0.0451214 0.109319 0.0063306 0.0461287 0.039719 0.0193678 0.0181132 -1.4439905 0.5375245 -0.4588525 0.4051287 -1.0702499 0.240163 -0.4182869 0.2754851 -0.6318082 2.2780266 -0.4254791 0.765781 -0.0847968 2.5406341 -0.282105 0.6725128 -0.3808487 0.5738522 -1.1774216 -0.2783728 -0.2190503 -0.3084554 -1.2937101 -0.0125981 -0.1936748 -0.0090397 -0.571753 -0.8407673 0.2555867 -0.1532906 0.2406896 -1.7754312 0.234173 -0.1410682 0.2246461 -0.5937061 50.4385806|-5.8329736|57.2572863|4.768492|-3.9117584|39.7237405 0.000019827 -0.000012880 -0.000005444 0.000004322 -0.000012264 -0.000011572 -0.000006036 -0.000001794 0.000001151 -0.000003807 -0.000016655 -0.000011061 -0.000008816 0.000001675 0.000028274 0.000000054 -0.000001471 -0.000011272 -0.000005277 0.000007306 -0.000011147 -0.000008347 0.000018236 -0.000021626 -0.000029234 -0.000007850 -0.000012481 0.000029260 0.000060008 0.000016252 0.000008053 -0.000034311 0.000038927 141.0255096 AuxInfo=1/0/N:5,9,1,2,3,4,10,11,8/E:(4,5,6)(7,8)/CRV:2.3,7.1,8.1/rA:11CFFFCHHOC3O1O1/rB:s1;s1;s1;s1;s5;s5;s5;s8;s9;s9;/rC:;;;;;;;;;;; Gaussian 16 3-Jun-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UTPSSh def2SVP Stability #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) scrf=(smd,solvent=acetonitrile) stable=opt geom=check guess=read empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) 0 0 0 0 0 0 0 0 0 0 0 141.0255096 AuxInfo=1/0/N:5,9,1,2,3,4,10,11,8/E:(4,5,6)(7,8)/CRV:2.3,7.1,8.1/rA:11CFFFCHHOC3O1O1/rB:s1;s1;s1;s1;s5;s5;s5;s8;s9;s9;/rC:;;;;;;;;;;; NProcShared=40 LindaWorkers=c11-25-ib mem=25GB chk=/cluster/work/users/mahikal/chkfile/TFE-an-CO2-new.chk #p utpssh/def2svp symmetry=none scf=(maxcycle=128,xqc) scrf=(smd,solve 1/29=2,38=1,172=1/1 2/12=2,15=3,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3 4/5=1/1 5/5=2,7=128,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,7=128,8=3,17=40,38=6,53=2/8(-2) 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 TFE-an-CO2-new Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 19 19 19 12 1 1 16 12 16 16 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 15.9949146 0 1 1 1 0 1 1 0 0 0 0 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 5.6000000 5.6000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 11 11 11 1.00e+00 60 F IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0058419974 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.355041 0.000000 1.351067 2.175935 0.000000 1.352948 2.173003 2.166201 0.000000 1.515300 2.370781 2.383320 2.387922 0.000000 2.124837 2.594507 2.651951 3.299841 1.102499 0.000000 2.120258 2.613713 3.293829 2.623795 1.103865 1.806078 0.000000 2.389066 3.578991 2.810713 2.837806 1.394131 2.067708 2.061193 0.000000 3.356342 4.484981 3.248389 4.040804 2.444365 2.498501 3.294073 1.475909 0.000000 3.534792 4.391889 3.303688 4.542882 2.650226 2.164515 3.560137 2.304402 1.240107 0.000000 4.287673 5.526545 4.077652 4.703116 3.493706 3.709293 4.242923 2.236711 1.233240 2.269873 0.000000 3.4535411 0.9687487 0.9144453 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. 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= 145 144 145 145 145 MxSgAt= 11 MxSgA2= 11. -18.96407 -10.34347 -10.20304 -10.16226 -1.25056 -1.16251 -1.16067 -0.99914 -0.91769 -0.87931 -0.71162 -0.61848 -0.55373 -0.55216 -0.51923 -0.47876 -0.43227 -0.42702 -0.41873 -0.39558 -0.38666 -0.38026 -0.37598 -0.36906 -0.34808 -0.34358 -0.28990 -0.23171 -0.21608 -0.20146 -0.18018 0.10388 0.11437 0.12243 0.13495 0.18256 0.20861 0.21955 0.24689 0.27474 0.32891 0.37177 0.42276 0.46198 0.48713 0.50484 0.53262 0.55196 0.58340 0.59421 0.63599 0.66960 0.67412 0.70592 0.73417 0.81680 0.94565 0.96351 1.01875 1.03529 1.05438 1.07398 1.09234 1.11844 1.13585 1.14633 1.17892 1.22382 1.25974 1.29875 1.32865 1.34995 1.42084 1.44218 1.47397 1.49251 1.55073 1.56107 1.59430 1.62574 1.65153 1.67400 1.70110 1.76732 1.78350 1.82712 1.85462 1.86449 1.90906 1.93105 1.96380 2.00398 2.03935 2.10346 2.15282 2.23536 2.31105 2.35564 2.44499 2.66991 2.70117 2.72302 2.76612 2.80042 2.82994 2.84594 2.95568 3.00112 3.00608 3.04655 3.04780 3.05302 3.05542 3.05604 3.06120 3.09015 3.15675 3.18001 3.18464 3.27254 3.35653 3.41246 3.42471 3.49685 3.54603 3.56185 3.64511 3.68649 3.82621 3.85019 3.85669 -24.62364 -24.62216 -24.62097 -19.03322 -18.97097 -18.96407 -10.34347 -10.20304 -10.16226 -1.25056 -1.16251 -1.16067 -0.99914 -0.91769 -0.87931 -0.71162 -0.61848 -0.55373 -0.55216 -0.51923 -0.47876 -0.43227 -0.42702 -0.41873 -0.39558 -0.38666 -0.38026 -0.37598 -0.36906 -0.34808 -0.34358 -0.28990 -0.23171 -0.21608 -0.20146 -0.18018 0.10388 0.11437 0.12243 0.13495 0.18256 0.20861 0.21955 0.24689 0.27474 0.32891 0.37177 0.42276 0.46198 0.48713 0.50484 0.53262 0.55196 0.58340 0.59421 0.63599 0.66960 0.67412 0.70592 0.73417 0.81680 0.94565 0.96351 1.01875 1.03529 1.05438 1.07398 1.09234 1.11844 1.13585 1.14633 1.17892 1.22382 1.25974 1.29875 1.32865 1.34995 1.42084 1.44218 1.47397 1.49251 1.55073 1.56107 1.59430 1.62574 1.65153 1.67400 1.70110 1.76732 1.78350 1.82712 1.85462 1.86449 1.90906 1.93105 1.96380 2.00398 2.03935 2.10346 2.15282 2.23536 2.31105 2.35564 2.44499 2.66991 2.70117 2.72302 2.76612 2.80042 2.82994 2.84594 2.95568 3.00112 3.00608 3.04655 3.04780 3.05302 3.05542 3.05604 3.06120 3.09015 3.15675 3.18001 3.18464 3.27254 3.35653 3.41246 3.42471 3.49685 3.54603 3.56185 3.64511 3.68649 3.82621 3.85019 3.85669 -4.5387 4.4256 -8.8519 10.8877 -59.0723 -61.2565 -73.3994 2.3745 -14.5487 13.2165 5.5038 3.3196 -8.8233 2.3745 -14.5487 13.2165 10.1835 -13.0321 -217.0313 -0.3831 -6.1126 -71.6659 -26.2945 18.4278 -76.4171 4.5615 -413.5160 -480.7126 -986.2322 103.1255 -157.7050 132.4751 165.4543 -198.8554 170.5757 -149.2196 -260.0182 -275.5823 48.4695 -67.4482 50.4351 1 open 1 1 1 -640.401519074217 -640.401519074 1 -0.0000 6.362358741448e+02 -2.508586931048e+03 7.418469247494e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3268596693 LenY= 3268575227 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. -0.0000 1 2 3 4 5 6 7 8 9 10 11 C F F F C H H O C O O 13 19 19 19 13 1 1 17 13 17 17 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 1 2 3 4 5 6 7 8 9 10 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 2 3 4 5 6 7 8 9 10 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.0 0.0 9 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 10 O 17 PT888.500S Thu Jun 3 21:36:09 2021 -18.96407 -10.34347 -10.20304 -10.16226 -1.25056 -1.16251 -1.16067 -0.99914 -0.91769 -0.87931 -0.71162 -0.61848 -0.55373 -0.55216 -0.51923 -0.47876 -0.43227 -0.42702 -0.41873 -0.39558 -0.38666 -0.38026 -0.37598 -0.36906 -0.34808 -0.34358 -0.28990 -0.23171 -0.21608 -0.20146 -0.18018 0.10388 0.11437 0.12243 0.13495 0.18256 0.20861 0.21955 0.24689 0.27474 0.32891 0.37177 0.42276 0.46198 0.48713 0.50484 0.53262 0.55196 0.58340 0.59421 0.63599 0.66960 0.67412 0.70592 0.73417 0.81680 0.94565 0.96351 1.01875 1.03529 1.05438 1.07398 1.09234 1.11844 1.13585 1.14633 1.17892 1.22382 1.25974 1.29875 1.32865 1.34995 1.42084 1.44218 1.47397 1.49251 1.55073 1.56107 1.59430 1.62574 1.65153 1.67400 1.70110 1.76732 1.78350 1.82712 1.85462 1.86449 1.90906 1.93105 1.96380 2.00398 2.03935 2.10346 2.15282 2.23536 2.31105 2.35564 2.44499 2.66991 2.70117 2.72302 2.76612 2.80042 2.82994 2.84594 2.95568 3.00112 3.00608 3.04655 3.04780 3.05302 3.05542 3.05604 3.06120 3.09015 3.15675 3.18001 3.18464 3.27254 3.35653 3.41246 3.42471 3.49685 3.54603 3.56185 3.64511 3.68649 3.82621 3.85019 3.85669 -24.62364 -24.62216 -24.62097 -19.03322 -18.97097 -18.96407 -10.34347 -10.20304 -10.16226 -1.25056 -1.16251 -1.16067 -0.99914 -0.91769 -0.87931 -0.71162 -0.61848 -0.55373 -0.55216 -0.51923 -0.47876 -0.43227 -0.42702 -0.41873 -0.39558 -0.38666 -0.38026 -0.37598 -0.36906 -0.34808 -0.34358 -0.28990 -0.23171 -0.21608 -0.20146 -0.18018 0.10388 0.11437 0.12243 0.13495 0.18256 0.20861 0.21955 0.24689 0.27474 0.32891 0.37177 0.42276 0.46198 0.48713 0.50484 0.53262 0.55196 0.58340 0.59421 0.63599 0.66960 0.67412 0.70592 0.73417 0.81680 0.94565 0.96351 1.01875 1.03529 1.05438 1.07398 1.09234 1.11844 1.13585 1.14633 1.17892 1.22382 1.25974 1.29875 1.32865 1.34995 1.42084 1.44218 1.47397 1.49251 1.55073 1.56107 1.59430 1.62574 1.65153 1.67400 1.70110 1.76732 1.78350 1.82712 1.85462 1.86449 1.90906 1.93105 1.96380 2.00398 2.03935 2.10346 2.15282 2.23536 2.31105 2.35564 2.44499 2.66991 2.70117 2.72302 2.76612 2.80042 2.82994 2.84594 2.95568 3.00112 3.00608 3.04655 3.04780 3.05302 3.05542 3.05604 3.06120 3.09015 3.15675 3.18001 3.18464 3.27254 3.35653 3.41246 3.42471 3.49685 3.54603 3.56185 3.64511 3.68649 3.82621 3.85019 3.85669 -4.5387 4.4256 -8.8519 10.8877 -59.0723 -61.2565 -73.3994 2.3745 -14.5487 13.2165 5.5038 3.3196 -8.8233 2.3745 -14.5487 13.2165 10.1835 -13.0321 -217.0313 -0.3831 -6.1126 -71.6659 -26.2945 18.4278 -76.4171 4.5615 -413.5160 -480.7126 -986.2322 103.1255 -157.7050 132.4751 165.4543 -198.8554 170.5757 -149.2196 -260.0182 -275.5823 48.4695 -67.4482 50.4351 GINC-C11-25 MAHIKAL 2021-06-03T00:00:00.000 0 TFE-an-CO2-new -1 1 Version=ES64L-G16RevC.01 HF=-640.4015191 S2=0. S2-1=0. S2A=0. RMSD=9.714e-09 Dipole=-2.1935478,2.2408371,-1.7262569 Quadrupole=4.0919238,2.4680074,-6.5599312,1.7653598,-10.8166185,9.8261451 PG=Unknown 0 -0.8865649497 0.9645095104 -0.0210848281 0 -1.1479753768 2.2400070081 -0.3964621133 0 0.2798226351 0.6112352687 -0.6042819969 0 -1.8448810052 0.1899720509 -0.579824757 0 -0.8395120283 0.8348199757 1.4879216688 0 -0.0718077938 1.5349739957 1.85659301 0 -1.8321088183 1.131120768 1.8693335436 0 -0.5441687679 -0.4780514591 1.8522597818 0 0.8382362341 -0.7509183286 2.2913597195 0 1.571810631 0.2414331429 2.4137256528 0 1.0127842399 -1.9576299328 2.4764563187 Gaussian 16 3-Jun-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UTPSSh Gen SP #p utpssh/gen symmetry=none scf=(maxcycle=128,xqc) scrf=(smd,solvent=acetonitrile) geom=check guess=read empiricaldispersion=gd3 iop(3/175=1219000,3/176=1223000) 0 0 0 0 0 0 0 0 0 0 0 141.0255096 AuxInfo=1/0/N:5,9,1,2,3,4,10,11,8/E:(4,5,6)(7,8)/CRV:2.3,7.1,8.1/rA:11CFFFCHHOC3O1O1/rB:s1;s1;s1;s1;s5;s5;s5;s8;s9;s9;/rC:;;;;;;;;;;; NProcShared=40 LindaWorkers=c11-25-ib mem=25GB chk=/cluster/work/users/mahikal/chkfile/TFE-an-CO2-new.chk #p utpssh/gen symmetry=none scf=(maxcycle=128,xqc) scrf=(smd,solvent=a 1/29=2,38=1,172=1/1 2/12=2,15=3,40=1/2 3/5=7,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-35,116=2,124=31,175=1219000,176=1223000/1,2,3 4/5=1/1 5/5=2,7=128,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 TFE-an-CO2-new Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 19 19 19 12 1 1 16 12 16 16 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 15.9949146 0 1 1 1 0 1 1 0 0 0 0 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 5.6000000 5.6000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) (5D, 7F) 6 7 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 8.0000000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 1 5 9 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 8 10 11 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 2 3 4 S 6 1.00 3.5479100441e+04 5.3184728983e+03 1.2104810975e+03 3.4285518140e+02 1.1201943181e+02 4.0714740248e+01 2.1545014888e-04 1.6700686527e-03 8.6733211476e-03 3.5049933175e-02 1.1165320133e-01 2.5988506647e-01 S 2 1.00 1.6039678111e+01 6.5038186740e+00 3.9422966880e-01 2.4998238551e-01 S 1 1.00 1.5440477509e+00 1.0000000000e+00 S 1 1.00 6.1223452862e-01 1.0000000000e+00 S 1 1.00 2.4027979698e-01 1.0000000000e+00 S 1 1.00 9.0918446478e-02 1.0000000000e+00 P 4 1.00 8.0233900483e+01 1.8594010743e+01 5.6867902653e+00 1.9511006294e+00 6.3685999134e-03 4.4303143530e-02 1.6867248708e-01 3.6166346255e-01 P 1 1.00 6.6970211298e-01 4.4202901491e-01 P 1 1.00 2.1651300410e-01 2.4319875730e-01 P 1 1.00 5.9613282472e-02 1.0000000000e+00 D 1 1.00 3.1070000000e+00 1.0000000000e+00 D 1 1.00 8.5500000000e-01 1.0000000000e+00 D 1 1.00 1.8608388111e-01 1.0000000000e+00 F 1 1.00 1.9170000000e+00 1.0000000000e+00 0.10000e-02 0.10000e-05 F IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 11 11 11 1.00e+00 60 F Grimme-D3 -0.0058419974 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.355041 0.000000 1.351067 2.175935 0.000000 1.352948 2.173003 2.166201 0.000000 1.515300 2.370781 2.383320 2.387922 0.000000 2.124837 2.594507 2.651951 3.299841 1.102499 0.000000 2.120258 2.613713 3.293829 2.623795 1.103865 1.806078 0.000000 2.389066 3.578991 2.810713 2.837806 1.394131 2.067708 2.061193 0.000000 3.356342 4.484981 3.248389 4.040804 2.444365 2.498501 3.294073 1.475909 0.000000 3.534792 4.391889 3.303688 4.542882 2.650226 2.164515 3.560137 2.304402 1.240107 0.000000 4.287673 5.526545 4.077652 4.703116 3.493706 3.709293 4.242923 2.236711 1.233240 2.269873 0.000000 3.4535411 0.9687487 0.9144453 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. NBasis= 369 RedAO= T EigKep= 1.12D-05 NBF= 369 NBsUse= 369 1.00D-06 EigRej= -1.00D+00 NBFU= 369 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= 421 421 421 421 421 MxSgAt= 11 MxSgA2= 11. 1 open 1 1 1 -640.821233051892 -640.999384150053 -0.178151098161 -641.178353543622 -0.178969393569 -641.179355153330 -0.001001609708 -641.179389892515 -0.000034739185 -641.179411053160 -0.000021160645 -641.179412293557 -0.000001240397 -641.179412445972 -0.000000152414 -641.179412510086 -0.000000064114 -641.179412512114 -0.000000002028 -641.179412512376 -0.000000000262 -641.179412512379 -0.000000000004 -641.179412512 12 -0.0000 6.387807310164e+02 -2.511188287887e+03 7.411255312788e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3355443200 LenX= 3355065547 LenY= 3354886177 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 1 2 3 4 5 6 7 8 9 10 11 C F F F C H H O C O O 13 19 19 19 13 1 1 17 13 17 17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 1 2 3 4 5 6 7 8 9 10 11 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 1 2 3 4 5 6 7 8 9 10 11 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.9046 0.4263 0.0079 -0.4125 0.8704 0.2689 0.1077 -0.2465 0.9631 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 1 C 13 0.557 0.064 0.828 -0.2797 0.9532 0.1145 0.782 0.2954 -0.5489 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 2 F 19 -0.4316 -0.6165 0.6585 0.6358 0.3099 0.7069 -0.6399 0.7238 0.2583 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 3 F 19 0.7193 -0.389 0.5756 -0.5561 0.174 0.8127 0.4163 0.9046 0.0912 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 4 F 19 -0.1659 0.5813 0.7966 -0.0048 0.8073 -0.5901 0.9861 0.1017 0.1311 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 5 C 13 0.799 0.5703 0.1906 -0.5519 0.8214 -0.144 -0.2387 0.0099 0.971 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 6 H 1 0.9845 0.1269 0.1208 -0.1534 0.9575 0.2444 -0.0846 -0.2592 0.9621 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 7 H 1 0.0584 -0.3182 0.9462 0.9911 0.1317 -0.0168 -0.1193 0.9388 0.3231 -0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 8 O 17 -0.2878 0.9562 -0.0535 0.8873 0.2873 0.3609 -0.3605 -0.0564 0.9311 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 9 C 13 0.7786 0.4355 -0.4518 -0.6143 0.6757 -0.4074 0.1279 0.5948 0.7937 -0.0 -0.0 0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 10 O 17 PT2164.800S Thu Jun 3 21:37:05 2021 -18.98265 -10.34426 -10.21216 -10.15998 -1.27766 -1.19359 -1.19198 -1.03266 -0.95238 -0.91829 -0.73188 -0.63587 -0.56597 -0.56379 -0.53377 -0.49375 -0.44583 -0.43985 -0.43244 -0.42339 -0.40195 -0.39618 -0.39260 -0.38230 -0.37062 -0.36147 -0.31008 -0.25229 -0.24130 -0.23011 -0.20800 0.01030 0.02853 0.03966 0.04350 0.05811 0.06536 0.06938 0.07716 0.08465 0.08634 0.09954 0.10902 0.11270 0.11701 0.12639 0.12830 0.14284 0.14664 0.15600 0.16128 0.16553 0.18000 0.18635 0.19162 0.19378 0.20427 0.20988 0.22028 0.22661 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