Gaussian 16 GINC-NODO01 FUNES coments ES64L-G16RevC.02 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 12 12 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #pscrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 64.04220000000001 0 2 AuxInfo=1/0/N:9,2,4,6,8/CRV:2.3,4.3,5.1/rA:12nHC3HCHC3HO1CHHH/rB:;s2;s1s2;s4;s4;s6;s6;s2;s9;s9;s9;/rC:-2.4898,.0027,-3.4262;-.4022,-.5942,-3.5992;-.3737,-1.284,-4.4447;-1.508,.4108,-3.7292;-1.3498,1.2922,-3.0853;-1.7019,.906,-5.1409;-2.4728,1.7084,-5.2376;-1.1153,.4929,-6.1097;.9712,-.113,-3.2519;.9825,.6173,-2.4317;1.6514,-.9434,-3.0173;1.375,.3889,-4.1517; /usr/local/CompChem/Gaussian/g16/g16 Output=aldehyde_rad.log chk=aldehyde_rad.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 0 1 0 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 4 4 6 6 9 9 9 4 3 4 9 5 6 7 8 10 11 12 1.1056 1.0916 1.4999 1.4961 1.103 1.5086 1.1169 1.2055 1.0983 1.0987 1.1066 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 3 3 4 1 1 1 2 2 5 4 4 7 2 2 2 10 10 11 2 2 2 4 4 4 4 4 4 6 6 6 9 9 9 9 9 9 4 9 9 2 5 6 5 6 6 7 8 8 10 11 12 11 12 12 112.0551 111.0429 118.7772 112.5603 105.2053 105.2781 112.2793 113.3184 107.6032 113.9246 125.2395 120.8292 113.369 112.0108 106.9859 109.6759 107.5656 106.8927 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 3 3 3 9 9 9 3 3 3 4 4 4 1 1 2 2 5 5 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 6 6 1 5 6 1 5 6 10 11 12 10 11 12 7 8 7 8 7 8 80.461 -161.0404 -38.8662 -147.893 -29.3944 92.7798 177.5707 -57.6585 59.1624 45.4788 170.2496 -72.9295 60.7407 -118.3235 -175.8353 5.1005 -51.0928 129.843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 16 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00127 0.00254 0.00830 0.03976 0.05590 0.06379 0.06883 0.07188 0.10484 0.14054 0.14944 0.15240 0.15721 0.16218 0.17297 0.18977 0.21791 0.23265 0.31864 0.32372 0.32751 0.32814 0.33262 0.33735 0.33782 0.33878 0.37054 0.38562 1.01850 -4.29260113e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.08817 2.06939 2.81188 2.80995 2.09372 2.86105 2.11446 2.27775 2.08574 2.08029 2.09580 2.06139 2.07507 2.11417 1.96110 1.83880 1.84530 1.95371 2.01565 1.83541 1.98927 2.18883 2.10508 1.94833 1.95563 1.94065 1.89278 1.85485 1.86679 0.57779 2.64289 -1.54085 -2.83820 -0.77310 1.32635 -2.68239 -0.55547 1.53266 0.73569 2.86262 -1.33244 0.95298 -2.19054 3.13289 -0.01064 -0.98752 2.15214 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00003 0.00004 -0.00004 0.00002 -0.00005 -0.00001 0.00001 -0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00005 -0.00001 0.00030 0.00027 0.00019 0.00013 0.00009 0.00002 -0.00071 -0.00072 -0.00074 -0.00054 -0.00054 -0.00056 -0.00043 -0.00048 -0.00032 -0.00037 -0.00039 -0.00045 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00008 0.00003 0.00007 0.00010 0.00006 0.00010 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00006 0.00002 0.00007 0.00004 0.00009 0.00006 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00005 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00003 -0.00006 0.00006 -0.00007 0.00003 -0.00005 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00001 -0.00004 0.00002 0.00007 -0.00001 0.00038 0.00030 0.00026 0.00023 0.00015 0.00011 -0.00072 -0.00072 -0.00075 -0.00057 -0.00057 -0.00060 -0.00037 -0.00046 -0.00024 -0.00033 -0.00030 -0.00039 2.08817 2.06938 2.81189 2.80997 2.09374 2.86100 2.11446 2.27775 2.08572 2.08030 2.09580 2.06139 2.07510 2.11411 1.96117 1.83873 1.84533 1.95366 2.01568 1.83539 1.98925 2.18885 2.10509 1.94828 1.95565 1.94061 1.89280 1.85492 1.86678 0.57817 2.64318 -1.54059 -2.83797 -0.77295 1.32646 -2.68312 -0.55619 1.53190 0.73512 2.86205 -1.33304 0.95261 -2.19100 3.13265 -0.01097 -0.98781 2.15176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.000938 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.796563e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 4 4 6 6 9 9 9 4 3 4 9 5 6 7 8 10 11 12 1.105 1.0951 1.488 1.487 1.108 1.514 1.1189 1.2053 1.1037 1.1008 1.1091 -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 3 3 4 1 1 1 2 2 5 4 4 7 2 2 2 10 10 11 2 2 2 4 4 4 4 4 4 6 6 6 9 9 9 9 9 9 4 9 9 2 5 6 5 6 6 7 8 8 10 11 12 11 12 12 118.1088 118.8927 121.133 112.3628 105.3557 105.7281 111.9394 115.488 105.161 113.9766 125.411 120.6123 111.6309 112.0495 111.1912 108.4484 106.275 106.9591 -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 3 3 3 9 9 9 3 3 3 4 4 4 1 1 2 2 5 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 6 1 5 6 1 5 6 10 11 12 10 11 12 7 8 7 8 7 33.1048 151.4262 -88.2842 -162.6167 -44.2954 75.9943 -153.6899 -31.826 87.8148 42.1519 164.0159 -76.3433 54.602 -125.5088 179.5014 -0.6094 -56.5804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0045973217 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 0 64.04220000000001 AuxInfo=1/0/N:9,2,4,6,8/CRV:2.3,4.3,5.1/rA:12nHC3HCHC3HO1CHHH/rB:;s2;s1s2;s4;s4;s6;s6;s2;s9;s9;s9;/rC:-2.4898,.0027,-3.4262;-.4022,-.5942,-3.5992;-.3737,-1.284,-4.4447;-1.508,.4108,-3.7292;-1.3498,1.2922,-3.0853;-1.7018,.906,-5.1409;-2.4728,1.7084,-5.2376;-1.1153,.4929,-6.1097;.9712,-.113,-3.2519;.9825,.6173,-2.4317;1.6514,-.9434,-3.0173;1.375,.3889,-4.1517; 0.000000 2.178184 0.000000 2.677891 1.091623 0.000000 1.105628 1.499878 2.161222 0.000000 1.754609 2.172688 3.072103 1.102974 0.000000 2.092190 2.513325 2.654231 1.508586 2.121039 0.000000 2.488164 3.503422 3.740261 2.211347 2.463111 1.116944 0.000000 3.054635 2.827196 2.545488 2.414052 3.137038 1.205483 2.020104 0.000000 3.467353 1.496095 2.145408 2.578457 2.718375 3.428119 4.372851 3.589918 0.000000 3.663857 2.178986 3.083249 2.815769 2.514437 3.824778 4.582881 4.236004 1.098268 0.000000 4.267546 2.162787 2.500908 3.510281 3.742953 4.378848 5.382458 4.390948 1.098732 1.796105 0.000000 3.951238 2.104794 2.437752 2.913814 3.062278 3.273050 4.210196 3.169578 1.106595 1.778853 1.771544 0.000000 10.0165411 3.2879722 2.8044974 -1.13743 -0.88742 -0.80507 -0.69360 -0.62389 -0.56863 -0.54731 -0.52875 -0.49222 -0.48519 -0.46323 -0.42967 -0.42146 -0.34146 -0.28103 0.06221 0.15942 0.17767 0.19776 0.21387 0.21995 0.23093 0.24618 0.29354 0.33787 0.36870 0.38635 0.49899 0.52246 0.52363 0.56787 0.57800 0.61439 0.62287 0.67962 0.69242 0.71821 0.73288 0.74701 0.75553 0.76223 0.77895 0.78008 0.78433 0.80584 0.81763 0.86923 0.92599 0.97669 0.99139 1.11666 1.14399 1.21633 1.26471 1.36602 1.38101 1.42785 1.48358 1.57493 1.62615 1.66235 1.70892 1.72988 1.77175 1.78264 1.84624 1.87019 1.88961 1.90598 1.90952 1.92907 1.93538 1.97300 2.00951 2.06779 2.10235 2.14024 2.23118 2.25453 2.29845 2.40514 2.43662 2.48199 2.55097 2.59941 2.63547 2.66563 2.71129 2.76194 2.79825 2.85678 2.97232 2.98917 3.01595 3.07413 3.08692 3.11580 3.24915 3.51446 3.68674 -19.25380 -10.38355 -10.29855 -10.28885 -10.28644 -1.13721 -0.87250 -0.79932 -0.68006 -0.61387 -0.56027 -0.54259 -0.52341 -0.48797 -0.47240 -0.45815 -0.42469 -0.41508 -0.33712 0.02434 0.06386 0.15977 0.18016 0.19860 0.21492 0.22541 0.23318 0.24802 0.30281 0.34243 0.37764 0.39409 0.50220 0.52613 0.52950 0.57264 0.59921 0.61905 0.65132 0.68404 0.70556 0.72202 0.73818 0.75020 0.75827 0.76531 0.78232 0.78311 0.79366 0.81079 0.82252 0.87212 0.92943 0.98282 0.99294 1.11773 1.14536 1.22111 1.27313 1.37245 1.38440 1.43289 1.48544 1.58346 1.62977 1.67165 1.71326 1.73530 1.77790 1.79386 1.85996 1.87461 1.89351 1.91320 1.92089 1.93340 1.94170 1.98204 2.01332 2.08228 2.10476 2.14825 2.24420 2.26762 2.32164 2.41431 2.43936 2.49351 2.55639 2.60864 2.64105 2.67006 2.71641 2.77452 2.79949 2.86300 2.97761 2.99096 3.01868 3.08388 3.09103 3.12548 3.25013 3.51585 3.68710 -1.1038 1.3901 2.2572 2.8716 -25.6118 -29.3741 -56.6171 -2.6991 3.0605 -4.1252 11.5892 7.8269 -19.4161 -2.6991 3.0605 -4.1252 49.1375 -16.0301 613.1860 18.2057 -2.2077 109.8646 21.0390 2.8870 123.8756 10.7149 -312.1811 -109.7609 -5266.1779 39.8857 -268.7677 43.8044 100.5989 -424.2791 122.5824 -68.0553 -574.3090 -583.3207 16.1521 -94.4252 -24.1724 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:9,2,4,6,8/CRV:2.3,4.3,5.1/rA:12nHC3HCHC3HO1CHHH/rB:;s2;s1s2;s4;s4;s6;s6;s2;s9;s9;s9;/rC:-2.515,-.1535,-3.6135;-.3947,-.5896,-3.6018;-.5332,-1.633,-3.9041;-1.5407,.3454,-3.7643;-1.5135,1.1667,-3.0212;-1.6352,1.0323,-5.1102;-2.5105,1.7225,-5.208;-.8641,.8856,-6.0249;.9857,-.0828,-3.3808;1.0004,.7603,-2.6687;1.659,-.8683,-3.0046;1.4284,.2986,-4.3234; 0.000000 2.164787 0.000000 2.490190 1.095071 0.000000 1.105010 1.487982 2.224566 0.000000 1.759834 2.161846 3.094977 1.107951 0.000000 2.102439 2.538732 3.126178 1.514002 2.096943 0.000000 2.462040 3.521730 4.107201 2.218334 2.466811 1.118926 0.000000 3.101623 2.875479 3.309171 2.420708 3.085992 1.205331 2.019501 0.000000 3.509169 1.486962 2.232433 2.590959 2.817191 3.332255 4.338352 3.369158 0.000000 3.753155 2.153889 3.099365 2.798153 2.570796 3.603021 4.438488 3.841405 1.103724 0.000000 4.278376 2.156832 2.489899 3.505486 3.769127 4.347221 5.380722 4.308707 1.100842 1.788589 0.000000 4.032256 2.152510 2.784715 3.021629 3.332285 3.247081 4.280783 2.914719 1.109051 1.770395 1.775975 0.000000 9.1486340 3.5070800 2.8567039 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 1 0.7539 1 2 3 4 5 6 7 8 9 10 11 12 H C H C H C H O C H H H 1 13 1 13 1 13 1 17 13 1 1 1 0.01246 0.32476 -0.00724 -0.02192 0.00036 0.06233 0.00246 0.00080 -0.02365 0.00290 0.00684 0.02646 55.68798 365.09114 -32.36848 -24.64371 1.59674 70.06766 10.97899 -0.48714 -26.59015 12.97426 30.55544 118.29358 19.87086 130.27360 -11.54988 -8.79349 0.56976 25.00188 3.91758 -0.17382 -9.48803 4.62954 10.90294 42.21009 18.57551 121.78129 -10.79696 -8.22026 0.53262 23.37206 3.66220 -0.16249 -8.86952 4.32775 10.19220 39.45849 1 2 3 4 5 6 7 8 9 10 11 12 0.016617 -0.389877 -0.060611 -0.000642 -0.005066 -0.018836 0.000220 -0.002814 0.014545 0.001078 0.018193 0.007322 -0.006744 -0.023686 0.019704 0.013034 0.011838 -0.021854 0.001620 -0.013451 -0.004416 0.001373 -0.009543 -0.005677 -0.009873 0.413562 0.040908 -0.012392 -0.006773 0.040690 -0.001841 0.016265 -0.010128 -0.002451 -0.008649 -0.001645 1 2 3 4 5 6 7 8 9 10 11 12 -0.009830 0.240587 0.008716 -0.017247 -0.009710 -0.008545 -0.005936 -0.009598 0.023410 0.011225 -0.003899 0.010020 -0.000066 -0.332256 -0.013158 0.003353 -0.002307 0.028624 0.002404 0.007111 -0.007970 0.007680 0.004742 -0.003816 -0.000734 -0.659749 0.042641 -0.012638 0.003013 -0.024671 -0.002837 -0.002244 -0.010940 0.007210 -0.001191 -0.004873 0.2734 0.7601 0.5895 -0.2069 -0.552 0.8077 0.9394 -0.3428 0.0063 -0.0109 -0.0094 0.0202 -5.789 -4.991 10.78 -2.066 -1.781 3.846 -1.931 -1.665 3.596 1 H 1 0.9584 -0.2062 0.1974 0.0495 0.8011 0.5965 -0.2812 -0.5619 0.778 -0.5101 -0.5001 1.0102 -68.45 -67.104 135.554 -24.425 -23.944 48.369 -22.833 -22.383 45.216 2 C 13 0.9597 -0.1985 0.1989 0.2785 0.7668 -0.5783 -0.0377 0.6104 0.7912 -0.0651 -0.0093 0.0744 -34.756 -4.958 39.714 -12.402 -1.769 14.171 -11.593 -1.654 13.247 3 H 1 0.3205 0.4945 0.8079 0.7972 0.3199 -0.512 -0.5116 0.8082 -0.2916 -0.0188 -0.0097 0.0285 -2.522 -1.304 3.826 -0.9 -0.465 1.365 -0.841 -0.435 1.276 4 C 13 0.879 0.3497 0.3241 -0.2365 -0.2703 0.9333 -0.4139 0.897 0.1549 -0.0098 -0.0071 0.0168 -5.217 -3.767 8.985 -1.862 -1.344 3.206 -1.74 -1.257 2.997 5 H 1 -0.6144 0.6394 0.4623 0.706 0.7071 -0.0397 0.3522 -0.302 0.8859 -0.0315 -0.029 0.0605 -4.224 -3.892 8.116 -1.507 -1.389 2.896 -1.409 -1.298 2.707 6 C 13 0.7378 0.6737 0.0429 -0.2627 0.228 0.9375 -0.6218 0.7029 -0.3452 -0.0051 -0.0032 0.0083 -2.7 -1.71 4.41 -0.963 -0.61 1.574 -0.901 -0.57 1.471 7 H 1 0.5213 0.8519 -0.0506 0.7717 -0.4959 -0.3981 0.3643 -0.1685 0.9159 -0.0192 -3.0E-4 0.0195 1.389 0.023 -1.411 0.495 0.008 -0.504 0.463 0.008 -0.471 8 O 17 -0.4092 0.798 0.4424 0.4688 -0.2321 0.8523 0.7828 0.5562 -0.2791 -0.0225 -0.0115 0.034 -3.018 -1.548 4.565 -1.077 -0.552 1.629 -1.007 -0.516 1.523 9 C 13 0.7506 -0.6441 -0.1472 -0.2036 -0.4375 0.8759 0.6286 0.6275 0.4596 -0.0101 -0.0078 0.0179 -5.368 -4.182 9.55 -1.915 -1.492 3.408 -1.79 -1.395 3.185 10 H 1 0.036 0.8674 0.4963 -0.2156 -0.4782 0.8514 0.9758 -0.1377 0.1698 -0.0104 -0.0092 0.0196 -5.542 -4.899 10.44 -1.977 -1.748 3.725 -1.849 -1.634 3.483 11 H 1 -4.34279976e-01 5.46915673e-01 8.88054110e-01 1 2 3 4 5 6 7 8 9 10 11 12 1 6 1 6 1 6 1 8 6 1 1 1 -0.001665995 -0.000469832 -0.000188966 0.005538824 0.013169373 -0.010186416 -0.004726309 -0.011557557 0.002229040 0.004028628 -0.004599420 0.004756368 -0.000709048 0.000981667 0.000285897 -0.001511402 0.001296214 0.000203532 -0.000573112 0.000444002 -0.000870477 0.000023148 0.000891956 -0.000469876 -0.005229360 -0.001780930 0.000454318 0.000160279 0.000534299 0.002288612 0.001479683 -0.000660494 0.001030706 0.003184663 0.001750720 0.000467262 0.013169373 0.004058730 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7543 0.7546 0.7547 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 open 1 1 1 -231.556642733729 -231.556643673595 -0.000000939866 -231.556643741960 -0.000000068365 -231.556643744523 -0.000000002563 -231.556643744755 -0.000000000231 -231.556643744840 -0.000000000085 -231.556643744851 -0.000000000012 -231.556643744854 -0.000000000002 -231.556643745 8 0.7546 2.291419214205e+02 -8.695527848464e+02 2.434272198674e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7465225912 LenY= 7465213371 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7546 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 H C H C H C H O C H H H 1 13 1 13 1 13 1 17 13 1 1 1 0.00476 0.21118 -0.01296 -0.04105 0.00789 0.09196 0.00251 -0.00135 -0.04055 0.00866 0.00496 0.02826 21.28357 237.40389 -57.92109 -46.14674 35.28085 103.38358 11.20435 0.81900 -45.58502 38.69003 22.17313 126.30075 7.59451 84.71161 -20.66769 -16.46630 12.58909 36.88983 3.99799 0.29224 -16.26587 13.80556 7.91192 45.06725 7.09943 79.18942 -19.32040 -15.39290 11.76843 34.48505 3.73737 0.27319 -15.20553 12.90560 7.39616 42.12939 1 2 3 4 5 6 7 8 9 10 11 12 0.015590 -0.484861 -0.066436 0.003064 -0.001387 -0.035762 0.001944 -0.007544 0.008975 0.002826 0.015928 0.009129 -0.007985 -0.482016 0.064205 0.001776 0.009346 -0.000112 0.000735 -0.008688 -0.010159 0.002510 -0.009100 -0.006035 -0.007605 0.966877 0.002231 -0.004841 -0.007959 0.035874 -0.002679 0.016232 0.001184 -0.005335 -0.006828 -0.003094 1 2 3 4 5 6 7 8 9 10 11 12 -0.006897 0.052083 0.019508 -0.013214 -0.011612 -0.006238 -0.006704 -0.014267 0.010916 0.011422 -0.002904 0.009295 0.002046 -0.283990 -0.007025 0.003159 -0.002619 0.013925 0.002438 -0.003529 -0.004016 0.006302 0.005001 -0.005620 -0.000533 -0.269269 0.024745 -0.005688 0.003088 -0.050581 -0.003345 -0.016928 -0.004595 0.005667 -0.000464 -0.003850 0.2624 0.9649 -0.0102 -0.0779 0.0317 0.9965 0.9618 -0.2606 0.0834 -0.0099 -0.0078 0.0176 -5.258 -4.152 9.41 -1.876 -1.482 3.358 -1.754 -1.385 3.139 1 H 1 0.9762 -0.1489 0.1575 0.1167 0.9734 0.1972 -0.1827 -0.1741 0.9676 -0.5386 -0.5303 1.069 -72.279 -71.164 143.443 -25.791 -25.393 51.184 -24.11 -23.738 47.847 2 C 13 0.9742 -0.1682 0.1505 -0.1943 -0.2855 0.9385 0.1149 0.9435 0.3109 -0.0709 -0.0038 0.0747 -37.824 -2.051 39.875 -13.496 -0.732 14.228 -12.617 -0.684 13.301 3 H 1 0.5881 0.7317 0.3447 -0.4313 -0.0768 0.8989 0.6842 -0.6773 0.2704 -0.0115 -0.0059 0.0174 -1.546 -0.788 2.334 -0.552 -0.281 0.833 -0.516 -0.263 0.779 4 C 13 0.7044 0.336 0.6252 -0.4666 -0.4445 0.7647 -0.5348 0.8304 0.1563 -0.0093 -0.0082 0.0174 -4.936 -4.352 9.287 -1.761 -1.553 3.314 -1.646 -1.452 3.098 5 H 1 0.8071 -0.4116 -0.4232 0.5746 0.7125 0.4028 0.1357 -0.5683 0.8116 -0.0399 -0.0337 0.0736 -5.352 -4.527 9.879 -1.91 -1.615 3.525 -1.785 -1.51 3.295 6 C 13 0.5275 0.7504 0.3982 -0.4989 -0.1058 0.8602 0.6877 -0.6524 0.3186 -0.0058 -0.0037 0.0094 -3.07 -1.964 5.034 -1.095 -0.701 1.796 -1.024 -0.655 1.679 7 H 1 0.585 0.7396 0.3328 0.8025 -0.4687 -0.3691 0.117 -0.483 0.8677 -0.0276 0.0024 0.0252 1.996 -0.174 -1.822 0.712 -0.062 -0.65 0.666 -0.058 -0.608 8 O 17 -0.38 0.9112 0.1593 0.3887 0.001 0.9214 0.8393 0.4121 -0.3546 -0.0155 -5.0E-4 0.016 -2.082 -0.069 2.151 -0.743 -0.025 0.768 -0.694 -0.023 0.718 9 C 13 0.7136 -0.4384 -0.5464 0.2034 -0.6167 0.7605 0.6704 0.6538 0.3509 -0.009 -0.0082 0.0173 -4.812 -4.4 9.211 -1.717 -1.57 3.287 -1.605 -1.468 3.072 10 H 1 0.1263 0.9898 -0.066 -0.1943 0.09 0.9768 0.9728 -0.1106 0.2037 -0.0094 -0.0079 0.0173 -5.036 -4.197 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-0.56010 -0.54398 -0.51799 -0.49282 -0.47197 -0.45735 -0.42827 -0.41807 -0.33571 0.03357 0.06513 0.15881 0.18308 0.18704 0.21333 0.23512 0.24149 0.24656 0.30392 0.35386 0.36764 0.40640 0.48989 0.51859 0.54429 0.57285 0.58304 0.60540 0.66338 0.68889 0.69890 0.72870 0.73427 0.74651 0.75651 0.76984 0.77713 0.78942 0.79413 0.81168 0.81766 0.88690 0.91414 0.97107 0.99275 1.09915 1.13794 1.24256 1.26893 1.35642 1.42620 1.47195 1.48592 1.54467 1.63422 1.67985 1.70782 1.74730 1.78023 1.79159 1.84382 1.86880 1.88944 1.90547 1.91152 1.94266 1.95609 1.98349 2.02844 2.07725 2.12930 2.14945 2.23742 2.25297 2.30823 2.40298 2.43659 2.45943 2.57051 2.59796 2.63989 2.66950 2.70570 2.79423 2.80305 2.86800 2.96857 2.99122 3.00736 3.04305 3.08646 3.17505 3.26405 3.51267 3.68749 -6.50537670e-01 1.35413416e-01 9.41724902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6535 0.3442 2.3936 2.9295 -24.9398 -29.2301 -57.3614 -1.9886 6.3868 1.1874 12.2373 7.9470 -20.1843 -1.9886 6.3868 1.1874 44.8049 -25.9086 613.5741 16.2580 -4.7205 105.4045 -0.9571 -28.4376 126.5461 7.2637 -300.1838 -131.8348 -5205.5249 42.7905 -234.3974 48.6557 156.7760 -263.5416 332.0648 -69.3699 -538.6257 -612.7591 31.2520 -84.0010 -6.1349 0 -231.5566437 0.754637 0. 0.750016 7.545E-9 8.03E-6 9.0981227,5.9083981,-15.0065208,-1.4784777,4.7483937,0.8827695 C01 [X(C4H7O1)] -0.6505377 0.1354134 0.9417249 -0.000004502 0.000012444 0.000006393 -0.000003582 -0.000010996 0.000002584 -0.000005966 0.000001474 0.000006851 0.000008831 0.000012433 -0.000024425 0.000000870 0.000004672 0.000002214 -0.000006516 -0.000017541 0.000005044 0.000003056 -0.000000283 0.000000136 0.000004987 -0.000005164 -0.000001081 0.000013407 0.000013418 0.000007678 -0.000004329 -0.000001355 -0.000004242 -0.000002734 -0.000000100 0.000003089 -0.000003524 -0.000009001 -0.000004239 64.04220000000001 AuxInfo=1/0/N:9,2,4,6,8/CRV:2.3,4.3,5.1/rA:12nHC3HCHC3HO1CHHH/rB:;s2;s1s2;s4;s4;s6;s6;s2;s9;s9;s9;/rC:-2.515,-.1535,-3.6135;-.3947,-.5896,-3.6018;-.5332,-1.633,-3.9041;-1.5407,.3454,-3.7643;-1.5135,1.1667,-3.0212;-1.6352,1.0323,-5.1102;-2.5105,1.7225,-5.208;-.8641,.8856,-6.0249;.9857,-.0828,-3.3808;1.0004,.7603,-2.6687;1.659,-.8683,-3.0046;1.4284,.2986,-4.3234; Gaussian 16 GINC-NODO01 FUNES coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:9,2,4,6,8/CRV:2.3,4.3,5.1/rA:12nHC3HCHC3HO1CHHH/rB:;s2;s1s2;s4;s4;s6;s6;s2;s9;s9;s9;/rC:-2.515,-.1535,-3.6135;-.3947,-.5896,-3.6018;-.5332,-1.633,-3.9041;-1.5407,.3454,-3.7643;-1.5135,1.1667,-3.0212;-1.6352,1.0323,-5.1102;-2.5105,1.7225,-5.208;-.8641,.8856,-6.0249;.9857,-.0828,-3.3808;1.0004,.7603,-2.6687;1.659,-.8683,-3.0046;1.4284,.2986,-4.3234; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "aldehyde_rad.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 4 4 6 6 9 9 9 4 3 4 9 5 6 7 8 10 11 12 1.105 1.0951 1.488 1.487 1.108 1.514 1.1189 1.2053 1.1037 1.1008 1.1091 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 3 3 4 1 1 1 2 2 5 4 4 7 2 2 2 10 10 11 2 2 2 4 4 4 4 4 4 6 6 6 9 9 9 9 9 9 4 9 9 2 5 6 5 6 6 7 8 8 10 11 12 11 12 12 118.1088 118.8927 121.133 112.3628 105.3557 105.7281 111.9394 115.488 105.161 113.9766 125.411 120.6123 111.6309 112.0495 111.1912 108.4484 106.275 106.9591 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 3 3 3 9 9 9 3 3 3 4 4 4 1 1 2 2 5 5 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 6 6 1 5 6 1 5 6 10 11 12 10 11 12 7 8 7 8 7 8 33.1048 151.4262 -88.2842 -162.6167 -44.2954 75.9943 -153.6899 -31.826 87.8148 42.1519 164.0159 -76.3433 54.602 -125.5088 179.5014 -0.6094 -56.5804 123.3088 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. 0.00080 0.00103 0.00233 0.00644 0.03408 0.04445 0.05259 0.05369 0.05541 0.07858 0.10261 0.11258 0.11585 0.12896 0.13340 0.14018 0.17411 0.17724 0.21946 0.28085 0.30743 0.31628 0.32697 0.33339 0.33463 0.34194 0.34461 0.35496 0.35982 0.91554 Angle between quadratic step and forces= 78.31 degrees. 1 2 0.00028852 0.00000006 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.08817 2.06939 2.81188 2.80995 2.09372 2.86105 2.11446 2.27775 2.08574 2.08029 2.09580 2.06139 2.07507 2.11417 1.96110 1.83880 1.84530 1.95371 2.01565 1.83541 1.98927 2.18883 2.10508 1.94833 1.95563 1.94065 1.89278 1.85485 1.86679 0.57779 2.64289 -1.54085 -2.83820 -0.77310 1.32635 -2.68239 -0.55547 1.53266 0.73569 2.86262 -1.33244 0.95298 -2.19054 3.13289 -0.01064 -0.98752 2.15214 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00003 0.00001 -0.00008 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00004 -0.00008 0.00008 -0.00010 0.00002 -0.00006 0.00004 -0.00000 -0.00003 0.00001 0.00002 -0.00006 0.00001 -0.00005 0.00004 0.00008 -0.00001 0.00042 0.00030 0.00029 0.00029 0.00018 0.00016 -0.00070 -0.00069 -0.00073 -0.00057 -0.00056 -0.00059 -0.00037 -0.00049 -0.00022 -0.00034 -0.00027 -0.00039 0.00001 -0.00000 0.00001 0.00003 0.00001 -0.00008 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00004 -0.00008 0.00008 -0.00010 0.00002 -0.00006 0.00004 -0.00000 -0.00003 0.00001 0.00002 -0.00006 0.00001 -0.00005 0.00004 0.00008 -0.00001 0.00042 0.00030 0.00029 0.00029 0.00018 0.00016 -0.00070 -0.00069 -0.00073 -0.00057 -0.00056 -0.00059 -0.00037 -0.00049 -0.00022 -0.00034 -0.00027 -0.00039 2.08817 2.06938 2.81189 2.80998 2.09374 2.86097 2.11446 2.27775 2.08571 2.08029 2.09580 2.06140 2.07511 2.11409 1.96118 1.83870 1.84533 1.95365 2.01569 1.83540 1.98924 2.18884 2.10510 1.94826 1.95565 1.94060 1.89282 1.85493 1.86678 0.57820 2.64319 -1.54056 -2.83791 -0.77292 1.32651 -2.68309 -0.55616 1.53193 0.73512 2.86206 -1.33303 0.95261 -2.19103 3.13267 -0.01098 -0.98778 2.15175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.000926 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.457133e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 4 4 6 6 9 9 9 4 3 4 9 5 6 7 8 10 11 12 1.105 1.0951 1.488 1.487 1.108 1.514 1.1189 1.2053 1.1037 1.1008 1.1091 -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 3 3 4 1 1 1 2 2 5 4 4 7 2 2 2 10 10 11 2 2 2 4 4 4 4 4 4 6 6 6 9 9 9 9 9 9 4 9 9 2 5 6 5 6 6 7 8 8 10 11 12 11 12 12 118.1088 118.8927 121.133 112.3628 105.3557 105.7281 111.9394 115.488 105.161 113.9766 125.411 120.6123 111.6309 112.0495 111.1912 108.4484 106.275 106.9591 -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 3 3 3 9 9 9 3 3 3 4 4 4 1 1 2 2 5 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 6 6 6 6 6 1 5 6 1 5 6 10 11 12 10 11 12 7 8 7 8 7 33.1048 151.4262 -88.2842 -162.6167 -44.2954 75.9943 -153.6899 -31.826 87.8148 42.1519 164.0159 -76.3433 54.602 -125.5088 179.5014 -0.6094 -56.5804 -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) 0.10000e-02 0.10000e-05 F 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045965998 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 2.164787 0.000000 2.490190 1.095071 0.000000 1.105010 1.487982 2.224566 0.000000 1.759834 2.161846 3.094977 1.107951 0.000000 2.102439 2.538732 3.126178 1.514002 2.096943 0.000000 2.462040 3.521730 4.107201 2.218334 2.466811 1.118926 0.000000 3.101623 2.875479 3.309171 2.420708 3.085992 1.205331 2.019501 0.000000 3.509169 1.486962 2.232433 2.590959 2.817191 3.332255 4.338352 3.369158 0.000000 3.753155 2.153889 3.099365 2.798153 2.570796 3.603021 4.438488 3.841405 1.103724 0.000000 4.278376 2.156832 2.489899 3.505486 3.769127 4.347221 5.380722 4.308707 1.100842 1.788589 0.000000 4.032256 2.152510 2.784715 3.021629 3.332285 3.247081 4.280783 2.914719 1.109051 1.770395 1.775975 0.000000 9.1486340 3.5070800 2.8567039 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 1 open 1 1 1 -231.556643744852 -231.556643745 1 0.7546 2.291419213598e+02 -8.695527845269e+02 2.434272196086e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7465225912 LenY= 7465213371 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7546 Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111 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. 3549 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=77463766. 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 8.55D-15 2.56D-09 XBig12= 3.45D+01 1.60D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.55D-15 2.56D-09 XBig12= 2.85D+00 2.57D-01. 36 vectors produced by pass 2 Test12= 8.55D-15 2.56D-09 XBig12= 8.18D-02 7.68D-02. 36 vectors produced by pass 3 Test12= 8.55D-15 2.56D-09 XBig12= 7.71D-04 3.86D-03. 36 vectors produced by pass 4 Test12= 8.55D-15 2.56D-09 XBig12= 7.52D-06 4.57D-04. 36 vectors produced by pass 5 Test12= 8.55D-15 2.56D-09 XBig12= 7.13D-08 4.16D-05. 36 vectors produced by pass 6 Test12= 8.55D-15 2.56D-09 XBig12= 5.75D-10 3.64D-06. 15 vectors produced by pass 7 Test12= 8.55D-15 2.56D-09 XBig12= 4.23D-12 2.64D-07. 3 vectors produced by pass 8 Test12= 8.55D-15 2.56D-09 XBig12= 2.86D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 270 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.907 -5.187 54.681 -1.512 -1.448 54.338 48.829 -2.670 42.624 -4.760 -0.100 47.019 1 2 3 4 5 6 7 8 9 10 11 12 H C H C H C H O C H H H 1 13 1 13 1 13 1 17 13 1 1 1 0.00476 0.21118 -0.01296 -0.04105 0.00789 0.09196 0.00251 -0.00135 -0.04055 0.00866 0.00496 0.02826 21.28356 237.40389 -57.92110 -46.14674 35.28086 103.38359 11.20435 0.81901 -45.58502 38.69008 22.17308 126.30073 7.59450 84.71161 -20.66769 -16.46630 12.58909 36.88984 3.99799 0.29224 -16.26587 13.80558 7.91191 45.06724 7.09943 79.18941 -19.32040 -15.39290 11.76843 34.48505 3.73737 0.27319 -15.20553 12.90562 7.39614 42.12939 1 2 3 4 5 6 7 8 9 10 11 12 0.015590 -0.484861 -0.066436 0.003064 -0.001387 -0.035762 0.001944 -0.007545 0.008975 0.002826 0.015928 0.009129 -0.007985 -0.482016 0.064205 0.001776 0.009346 -0.000112 0.000735 -0.008688 -0.010159 0.002510 -0.009100 -0.006035 -0.007605 0.966877 0.002231 -0.004841 -0.007959 0.035874 -0.002679 0.016232 0.001184 -0.005335 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0.4197869 0.1556242 -0.4895104 0.0320589 0.3525475 0.0778472 -1.1482332 -0.0947578 0.0097754 -0.0175806 -0.0262116 -0.0131814 -0.0080611 0.0522939 -0.0078615 0.1148554 0.0418698 0.0045621 0.0067847 -0.0272502 -0.0557169 -0.1327595 -0.0402287 -0.1336944 -0.0051365 -0.052389 0.0873341 -0.0606496 0.1011917 -0.0293112 0.0586926 -0.0892303 0.0504151 0.0796321 0.0135271 -0.043249 0.0411146 -0.0780496 0.0774388 0.0576881 0.102285 0.063674 -0.0629998 62.9067622|-5.1871826|54.6806685|-1.5121821|-1.447527|54.3378495 -0.000004504 0.000012444 0.000006390 -0.000003577 -0.000011001 0.000002581 -0.000005966 0.000001482 0.000006853 0.000008844 0.000012433 -0.000024418 0.000000869 0.000004675 0.000002219 -0.000006514 -0.000017532 0.000005044 0.000003052 -0.000000288 0.000000133 0.000004983 -0.000005173 -0.000001088 0.000013401 0.000013413 0.000007677 -0.000004327 -0.000001354 -0.000004243 -0.000002735 -0.000000097 0.000003089 -0.000003525 -0.000009002 -0.000004237 64.04220000000001 AuxInfo=1/0/N:9,2,4,6,8/CRV:2.3,4.3,5.1/rA:12nHC3HCHC3HO1CHHH/rB:;s2;s1s2;s4;s4;s6;s6;s2;s9;s9;s9;/rC:-2.515,-.1535,-3.6135;-.3947,-.5896,-3.6018;-.5332,-1.633,-3.9041;-1.5407,.3454,-3.7643;-1.5135,1.1667,-3.0212;-1.6352,1.0323,-5.1102;-2.5105,1.7225,-5.208;-.8641,.8856,-6.0249;.9857,-.0828,-3.3808;1.0004,.7603,-2.6687;1.659,-.8683,-3.0046;1.4284,.2986,-4.3234; Gaussian 16 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 C1[X(C4H7O)] UwB97XD def2TZVPP SP #pwB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:9,2,4,6,8/CRV:2.3,4.3,5.1/rA:12nHC3HCHC3HO1CHHH/rB:;s2;s1s2;s4;s4;s6;s6;s2;s9;s9;s9;/rC:-2.515,-.1535,-3.6135;-.3947,-.5896,-3.6018;-.5332,-1.633,-3.9041;-1.5407,.3454,-3.7643;-1.5135,1.1667,-3.0212;-1.6352,1.0323,-5.1102;-2.5105,1.7225,-5.208;-.8641,.8856,-6.0249;.9857,-.0828,-3.3808;1.0004,.7603,-2.6687;1.659,-.8683,-3.0046;1.4284,.2986,-4.3234; chk=aldehyde_rad.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=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 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "aldehyde_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 285 A 253 A 253 374 285 20 19 165.4328251874 12 12 12 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0045965998 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.164787 0.000000 2.490190 1.095071 0.000000 1.105010 1.487982 2.224566 0.000000 1.759834 2.161846 3.094977 1.107951 0.000000 2.102439 2.538732 3.126178 1.514002 2.096943 0.000000 2.462040 3.521730 4.107201 2.218334 2.466811 1.118926 0.000000 3.101623 2.875479 3.309171 2.420708 3.085992 1.205331 2.019501 0.000000 3.509169 1.486962 2.232433 2.590959 2.817191 3.332255 4.338352 3.369158 0.000000 3.753155 2.153889 3.099365 2.798153 2.570796 3.603021 4.438488 3.841405 1.103724 0.000000 4.278376 2.156832 2.489899 3.505486 3.769127 4.347221 5.380722 4.308707 1.100842 1.788589 0.000000 4.032256 2.152510 2.784715 3.021629 3.332285 3.247081 4.280783 2.914719 1.109051 1.770395 1.775975 0.000000 C4H7O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:9,2,4,6,8/CRV:2.3,4.3,5.1/rA:12nHC3HCHC3HO1CHHH/rB:;s2;s1s2;s4;s4;s6;s6;s2;s9;s9;s9;/rC:-.556,1.9305,.431;1.0043,.4311,.4934;1.132,.504,1.5785;-.2175,1.0286,-.1104;-.0442,1.3601,-1.1533;-1.423,.1153,-.1804;-2.3295,.5926,-.6304;-1.4554,-1.0287,.1977;1.8446,-.5324,-.2659;1.981,-.2152,-1.3142;2.8378,-.6635,.1904;1.371,-1.5345,-.3034; 9.1486340 3.5070800 2.8567039 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= 284 284 284 284 284 MxSgAt= 12 MxSgA2= 12. 1 open 1 1 1 -231.702221443612 -231.730147812114 -0.027926368502 -231.816887275356 -0.086739463243 -231.817368966798 -0.000481691441 -231.817386388021 -0.000017421223 -231.817387206187 -0.000000818166 -231.817387488391 -0.000000282204 -231.817387531840 -0.000000043448 -231.817387538628 -0.000000006789 -231.817387539296 -0.000000000668 -231.817387539374 -0.000000000077 -231.817387539385 -0.000000000011 -231.817387539 12 0.7549 2.305640446603e+02 -8.713990095967e+02 2.435905775486e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 5462166348 LenY= 5462084682 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7549 1 2 3 4 5 6 7 8 9 10 11 12 H C H C H C H O C H H H 1 13 1 13 1 13 1 17 13 1 1 1 0.00508 0.08510 -0.01300 -0.02830 0.00836 0.07279 0.00268 0.00003 -0.02873 0.00929 0.00529 0.03072 22.72834 95.66522 -58.12918 -31.81696 37.36013 81.83342 11.99171 -0.01649 -32.30152 41.53885 23.63802 137.31193 8.11004 34.13573 -20.74194 -11.35308 13.33102 29.20020 4.27894 -0.00588 -11.52599 14.82210 8.43463 48.99631 7.58136 31.91048 -19.38981 -10.61299 12.46200 27.29669 4.00001 -0.00550 -10.77463 13.85587 7.88480 45.80233 1 2 3 4 5 6 7 8 9 10 11 12 0.007317 -0.003646 -0.045098 0.011268 -0.000807 0.041080 0.006570 0.014024 -0.004634 -0.003557 0.008420 -0.005916 0.001751 0.492639 -0.025438 -0.005339 -0.004443 -0.008057 -0.002862 0.006851 0.014220 -0.006064 -0.000265 0.011898 -0.009067 -0.488993 0.070536 -0.005928 0.005250 -0.033024 -0.003708 -0.020874 -0.009586 0.009621 -0.008155 -0.005982 1 2 3 4 5 6 7 8 9 10 11 12 -0.012701 0.768073 0.035415 -0.004538 -0.005595 0.051250 -0.002211 0.014265 0.000645 -0.003769 -0.011902 -0.002593 0.000473 -0.192461 0.010768 0.009971 0.011172 0.014804 0.004644 0.009343 -0.007135 -0.008345 -0.003199 -0.003000 -0.001733 -0.265255 0.000284 -0.003634 -0.006767 0.012170 -0.001428 -0.008774 0.008563 0.008132 0.001046 0.008150 0.3358 0.4855 0.8072 0.5331 0.6085 -0.5878 0.7766 -0.6277 0.0545 -0.0099 -0.0077 0.0176 -5.289 -4.109 9.399 -1.887 -1.466 3.354 -1.764 -1.371 3.135 1 H 1 0.7986 -0.5981 -0.0671 0.1727 0.1208 0.9775 0.5766 0.7923 -0.1998 -0.5627 -0.5558 1.1185 -75.509 -74.58 150.088 -26.943 -26.612 53.555 -25.187 -24.877 50.064 2 C 13 0.7979 -0.5999 -0.0589 0.5937 0.7991 -0.095 0.104 0.0408 0.9937 -0.0725 8.0E-4 0.0717 -38.692 0.449 38.242 -13.806 0.16 13.646 -12.906 0.15 12.756 3 H 1 -0.3378 0.3039 0.8908 0.3426 0.9212 -0.1844 0.8767 -0.2429 0.4153 -0.0109 -0.0063 0.0172 -1.469 -0.845 2.315 -0.524 -0.302 0.826 -0.49 -0.282 0.772 4 C 13 0.8216 0.1958 -0.5354 0.0564 0.9066 0.4182 0.5673 -0.3738 0.7338 -0.0094 -0.0079 0.0173 -5.026 -4.222 9.248 -1.793 -1.506 3.3 -1.676 -1.408 3.085 5 H 1 -0.4248 0.8041 -0.416 -0.357 0.2735 0.8932 0.8319 0.5279 0.1709 -0.0414 -0.0352 0.0766 -5.559 -4.726 10.285 -1.984 -1.686 3.67 -1.854 -1.576 3.431 6 C 13 -0.3098 0.2293 0.9227 0.2796 0.9495 -0.1421 0.9088 -0.214 0.3583 -0.0056 -0.0033 0.0089 -3.0 -1.761 4.76 -1.07 -0.628 1.699 -1.001 -0.587 1.588 7 H 1 -0.3174 0.3537 0.8798 -0.5087 0.7195 -0.4728 0.8003 0.5976 0.0484 -0.0278 0.0025 0.0252 2.01 -0.183 -1.826 0.717 -0.065 -0.652 0.67 -0.061 -0.609 8 O 17 0.51 -0.241 0.8258 0.8566 0.2295 -0.4621 -0.0782 0.943 0.3235 -0.0165 -6.0E-4 0.0171 -2.213 -0.082 2.295 -0.79 -0.029 0.819 -0.738 -0.027 0.766 9 C 13 0.0898 0.9303 -0.3558 0.91 0.0686 0.4089 -0.4047 0.3604 0.8404 -0.0095 -0.0076 0.0171 -5.089 -4.05 9.138 -1.816 -1.445 3.261 -1.697 -1.351 3.048 10 H 1 0.4782 0.5346 0.6968 -0.3259 -0.6287 0.706 0.8155 -0.5647 -0.1264 -0.0095 -0.0076 0.0172 -5.094 -4.061 9.155 -1.818 -1.449 3.267 -1.699 -1.354 3.054 11 H 1 PT175.700S 2024-10-31T09:46:19.000 -19.24615 -10.37313 -10.28918 -10.28778 -10.27129 -1.15115 -0.89360 -0.81185 -0.70271 -0.63032 -0.56986 -0.55149 -0.52651 -0.49940 -0.48494 -0.46424 -0.43321 -0.42456 -0.34546 -0.26713 0.05549 0.12967 0.15675 0.16107 0.18316 0.19758 0.20312 0.21933 0.22963 0.25911 0.26811 0.29779 0.30482 0.31513 0.33784 0.35302 0.36918 0.37535 0.38826 0.40894 0.45714 0.46262 0.47860 0.48846 0.50138 0.50760 0.51623 0.52831 0.53322 0.54576 0.55844 0.57727 0.59178 0.60775 0.61920 0.64618 0.69444 0.72957 0.75639 0.79484 0.79936 0.81796 0.86681 0.87566 0.93582 0.94148 0.99377 1.00912 1.01570 1.03232 1.04049 1.04923 1.06128 1.09135 1.10138 1.11029 1.15122 1.16901 1.19850 1.21729 1.23928 1.26571 1.30151 1.32502 1.35650 1.36625 1.40057 1.41272 1.43403 1.44448 1.48259 1.49135 1.51961 1.53257 1.54091 1.54896 1.56060 1.58635 1.59985 1.63447 1.65056 1.66443 1.69976 1.75163 1.76306 1.79072 1.85830 1.91464 1.97435 2.01759 2.05867 2.10071 2.17317 2.20711 2.23369 2.26592 2.31571 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2.06139 2.10439 2.17848 2.21497 2.23627 2.27187 2.31957 2.40679 2.44784 2.48631 2.55020 2.60678 2.61500 2.62787 2.64319 2.68537 2.72086 2.74105 2.76797 2.78957 2.82614 2.85887 2.87591 2.88680 2.89816 2.90985 2.93675 2.96977 3.00852 3.01405 3.03841 3.07181 3.08083 3.09905 3.11734 3.12803 3.13928 3.16256 3.19155 3.21074 3.22602 3.26615 3.28532 3.34236 3.35605 3.37189 3.42741 3.43264 3.43351 3.45469 3.50053 3.51247 3.53451 3.55696 3.58173 3.60261 3.60839 3.63307 3.63903 3.66234 3.66982 3.74158 3.77926 3.81171 3.84447 3.87449 3.88354 3.92105 3.93018 3.95221 3.96749 3.98543 4.00657 4.01087 4.05659 4.06890 4.08829 4.12290 4.16253 4.19366 4.21431 4.23453 4.25291 4.26084 4.27834 4.30051 4.33496 4.36581 4.38041 4.44666 4.45112 4.48366 4.51894 4.56256 4.63559 4.65372 4.68265 4.69706 4.72682 4.73900 4.79932 4.85071 4.90689 4.92758 4.96849 4.99448 5.00828 5.06642 5.14601 5.18633 5.20405 5.27004 5.27875 5.30338 5.32851 5.37296 5.40115 5.41088 5.44705 5.46918 5.48619 5.51382 5.56858 5.58398 5.59845 5.70273 5.75076 5.81372 5.86908 5.88186 6.31325 6.44057 6.46920 6.60764 6.85077 6.90196 7.11347 7.14838 22.82915 23.35724 23.40211 23.65125 43.91597 2-A. 0.4299 2.9895 -1.0686 3.2038 -31.4771 -33.0287 -29.6309 -5.4701 1.3079 0.4232 -0.0982 -1.6498 1.7480 -5.4701 1.3079 0.4232 -5.5837 1.4666 0.0141 -0.5618 4.3163 -1.6999 -1.4190 1.0632 -0.6614 -1.2106 -389.6199 -155.6574 -66.6578 -14.1403 6.9687 -4.8177 0.9709 -0.0663 -1.3640 -101.5764 -75.7876 -37.3881 -1.2840 -0.5262 1.5211 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-231.8173875 S2=0.754874 S2-1=0. S2A=0.750018 RMSD=4.901e-09 Dipole=-0.6995442,0.1256062,1.0409665 Quadrupole=3.1339001,1.2934805,-4.4273806,-1.0156858,0.5932368,1.5005188 PG=C01 [X(C4H7O1)] 0 -2.5150340718 -0.1534832314 -3.6135279337 0 -0.3946679629 -0.5896176643 -3.601759219 0 -0.5331831187 -1.6329706084 -3.9040995868 0 -1.5406722851 0.3454435457 -3.7643215969 0 -1.513466062 1.1667317393 -3.0211513986 0 -1.6352451117 1.0323036854 -5.1102343566 0 -2.5104915663 1.7225111857 -5.2079765002 0 -0.8641135663 0.8856011947 -6.024924194 0 0.985694084 -0.0828425994 -3.3807694447 0 1.0004187451 0.7603372224 -2.6687034016 0 1.6590153289 -0.8683121777 -3.0045661691 0 1.4284215867 0.2985987081 -4.3233661987 Gaussian 16 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 C1[X(C4H7O)] UM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:9,2,4,6,8/CRV:2.3,4.3,5.1/rA:12nHC3HCHC3HO1CHHH/rB:;s2;s1s2;s4;s4;s6;s6;s2;s9;s9;s9;/rC:-2.515,-.1535,-3.6135;-.3947,-.5896,-3.6018;-.5332,-1.633,-3.9041;-1.5407,.3454,-3.7643;-1.5135,1.1667,-3.0212;-1.6352,1.0323,-5.1102;-2.5105,1.7225,-5.208;-.8641,.8856,-6.0249;.9857,-.0828,-3.3808;1.0004,.7603,-2.6687;1.659,-.8683,-3.0046;1.4284,.2986,-4.3234; chk=aldehyde_rad.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=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 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "aldehyde_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 285 A 253 A 253 374 285 20 19 165.4328251874 12 12 12 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 On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.164787 0.000000 2.490190 1.095071 0.000000 1.105010 1.487982 2.224566 0.000000 1.759834 2.161846 3.094977 1.107951 0.000000 2.102439 2.538732 3.126178 1.514002 2.096943 0.000000 2.462040 3.521730 4.107201 2.218334 2.466811 1.118926 0.000000 3.101623 2.875479 3.309171 2.420708 3.085992 1.205331 2.019501 0.000000 3.509169 1.486962 2.232433 2.590959 2.817191 3.332255 4.338352 3.369158 0.000000 3.753155 2.153889 3.099365 2.798153 2.570796 3.603021 4.438488 3.841405 1.103724 0.000000 4.278376 2.156832 2.489899 3.505486 3.769127 4.347221 5.380722 4.308707 1.100842 1.788589 0.000000 4.032256 2.152510 2.784715 3.021629 3.332285 3.247081 4.280783 2.914719 1.109051 1.770395 1.775975 0.000000 C4H7O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:9,2,4,6,8/CRV:2.3,4.3,5.1/rA:12nHC3HCHC3HO1CHHH/rB:;s2;s1s2;s4;s4;s6;s6;s2;s9;s9;s9;/rC:-.556,1.9305,.431;1.0043,.4311,.4934;1.132,.504,1.5785;-.2175,1.0286,-.1104;-.0442,1.3601,-1.1533;-1.423,.1153,-.1804;-2.3295,.5926,-.6304;-1.4554,-1.0287,.1977;1.8446,-.5324,-.2659;1.981,-.2152,-1.3142;2.8378,-.6635,.1904;1.371,-1.5345,-.3034; 9.1486340 3.5070800 2.8567039 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= 284 284 284 284 284 MxSgAt= 12 MxSgA2= 12. 1 open 1 1 1 -231.850217041497 -231.858170081371 -0.007953039874 -231.857845279132 0.000324802239 -231.858909439331 -0.001064160199 -231.858997496480 -0.000088057149 -231.859018786571 -0.000021290091 -231.859019120663 -0.000000334092 -231.859019200504 -0.000000079841 -231.859019207132 -0.000000006628 -231.859019207612 -0.000000000480 -231.859019207712 -0.000000000100 -231.859019207724 -0.000000000012 -231.859019208 12 0.7572 2.307729817959e+02 -8.715871476312e+02 2.435235501792e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7010816286 LenY= 7010734620 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7572 1 2 3 4 5 6 7 8 9 10 11 12 H C H C H C H O C H H H 1 13 1 13 1 13 1 17 13 1 1 1 0.00520 0.18308 -0.01986 -0.03144 0.00869 0.07506 0.00360 -0.00085 -0.03284 0.00958 0.00539 0.03102 23.25093 205.81916 -88.78770 -35.34702 38.84900 84.37629 16.07915 0.51755 -36.91809 42.82633 24.09295 138.66526 8.29651 73.44139 -31.68166 -12.61270 13.86229 30.10756 5.73744 0.18467 -13.17329 15.28150 8.59696 49.47921 7.75568 68.65388 -29.61639 -11.79050 12.95863 28.14490 5.36343 0.17263 -12.31455 14.28533 8.03654 46.25375 1 2 3 4 5 6 7 8 9 10 11 12 0.007526 -0.008866 -0.051044 0.011803 -0.000619 0.038359 0.007040 0.011805 -0.005312 -0.003188 0.008465 -0.006043 0.001914 0.492545 -0.030554 -0.005350 -0.004265 -0.006316 -0.003212 0.008349 0.012194 -0.005601 0.000023 0.011243 -0.009440 -0.483679 0.081597 -0.006453 0.004885 -0.032043 -0.003828 -0.020153 -0.006882 0.008789 -0.008488 -0.005199 1 2 3 4 5 6 7 8 9 10 11 12 -0.012857 0.789150 0.037635 -0.001215 -0.005658 0.047762 -0.002149 0.013397 -0.000642 -0.003784 -0.011908 -0.004373 0.000430 -0.191449 0.011560 0.010380 0.011515 0.013727 0.004942 0.001016 -0.006839 -0.008740 -0.003683 -0.003311 -0.001903 -0.266420 -0.000174 -0.003594 -0.006879 0.010952 -0.001400 -0.006390 0.009465 0.008443 0.001202 0.008737 0.3055 0.4518 0.8382 0.5517 0.6334 -0.5426 0.776 -0.6282 0.0558 -0.0103 -0.0077 0.018 -5.5 -4.085 9.585 -1.963 -1.458 3.42 -1.835 -1.363 3.197 1 H 1 0.7962 -0.6005 -0.0737 0.1775 0.1154 0.9773 0.5784 0.7912 -0.1985 -0.5864 -0.5499 1.1363 -78.687 -73.793 152.48 -28.077 -26.331 54.408 -26.247 -24.615 50.862 2 C 13 0.7963 -0.6022 -0.0575 0.5975 0.7978 -0.0806 0.0944 0.0298 0.9951 -0.0803 -0.0024 0.0827 -42.865 -1.254 44.119 -15.295 -0.447 15.743 -14.298 -0.418 14.716 3 H 1 -0.3493 0.3818 0.8557 0.2608 0.9168 -0.3025 0.9 -0.1175 0.4198 -0.0123 -0.0045 0.0168 -1.65 -0.605 2.255 -0.589 -0.216 0.805 -0.55 -0.202 0.752 4 C 13 0.8016 0.085 -0.5919 0.1616 0.9222 0.3513 0.5757 -0.3772 0.7255 -0.0097 -0.0079 0.0176 -5.187 -4.203 9.39 -1.851 -1.5 3.35 -1.73 -1.402 3.132 5 H 1 -0.3797 0.7583 -0.5299 -0.4077 0.377 0.8316 0.8304 0.5318 0.166 -0.0379 -0.0338 0.0717 -5.083 -4.537 9.62 -1.814 -1.619 3.433 -1.696 -1.513 3.209 6 C 13 -0.3141 0.2313 0.9208 0.2625 0.9532 -0.1499 0.9124 -0.1946 0.3601 -0.0059 -0.0036 0.0094 -3.13 -1.912 5.042 -1.117 -0.682 1.799 -1.044 -0.638 1.682 7 H 1 -0.1314 0.2593 0.9568 -0.6621 0.6954 -0.2794 0.7378 0.6702 -0.0803 -0.022 -0.0018 0.0239 1.594 0.133 -1.727 0.569 0.047 -0.616 0.532 0.044 -0.576 8 O 17 0.5517 -0.2642 0.7911 0.8198 0.3466 -0.456 -0.1537 0.9001 0.4077 -0.0148 -0.0018 0.0166 -1.988 -0.239 2.226 -0.709 -0.085 0.794 -0.663 -0.08 0.743 9 C 13 -0.1006 0.8844 -0.4558 0.9 0.2762 0.3372 -0.4241 0.3763 0.8237 -0.0095 -0.0076 0.0171 -5.08 -4.068 9.148 -1.813 -1.452 3.264 -1.695 -1.357 3.051 10 H 1 0.4385 0.4318 0.7882 0.3849 0.7023 -0.5989 0.8121 -0.566 -0.1418 -0.0099 -0.0075 0.0174 -5.271 -4.017 9.288 -1.881 -1.433 3.314 -1.758 -1.34 3.098 11 H 1 PT214.600S 2024-10-31T09:46:37.000 -18.96098 -10.13082 -10.05305 -10.05196 -10.03748 -1.01580 -0.75731 -0.67748 -0.57240 -0.50263 -0.43893 -0.42532 -0.39919 -0.37764 -0.36446 -0.34633 -0.31772 -0.31085 -0.22516 -0.16018 -0.04574 0.06982 0.09000 0.09567 0.11442 0.12851 0.13329 0.14172 0.16487 0.19673 0.20236 0.23315 0.24545 0.24938 0.26746 0.28434 0.29882 0.30968 0.31186 0.33446 0.37656 0.38153 0.39353 0.39985 0.41123 0.41408 0.43163 0.43699 0.44455 0.45076 0.47032 0.48210 0.50195 0.51564 0.52453 0.55213 0.60581 0.64382 0.65661 0.70120 0.70408 0.72404 0.76769 0.77101 0.84487 0.85168 0.89757 0.91603 0.92570 0.94024 0.94868 0.95858 0.96995 1.00135 1.01492 1.02361 1.06451 1.07898 1.11099 1.13021 1.14815 1.17997 1.21231 1.23997 1.27240 1.28034 1.31633 1.32111 1.34190 1.35971 1.38521 1.39583 1.41694 1.43644 1.44585 1.46166 1.47485 1.49013 1.51514 1.55307 1.58105 1.59027 1.62549 1.68330 1.70203 1.71722 1.78719 1.85514 1.91313 1.95463 1.99122 2.03286 2.10212 2.14650 2.17219 2.20645 2.25958 2.33687 2.36550 2.40569 2.47163 2.51926 2.52896 2.54811 2.56350 2.61684 2.64620 2.66901 2.69196 2.70711 2.77129 2.78247 2.79589 2.80486 2.82655 2.83527 2.85231 2.89222 2.93288 2.94018 2.96593 3.01641 3.02826 3.04662 3.04855 3.06301 3.08428 3.11846 3.14294 3.15420 3.17730 3.19761 3.22335 3.27473 3.30511 3.33588 3.37628 3.39489 3.41177 3.44253 3.46337 3.49624 3.51475 3.53947 3.54964 3.57576 3.58747 3.61020 3.61207 3.63674 3.66662 3.71862 3.77242 3.81959 3.84360 3.86525 3.89310 3.91752 3.92592 3.96084 3.97188 3.98032 4.01294 4.01610 4.07144 4.08652 4.10025 4.13769 4.17864 4.23441 4.24911 4.26676 4.27936 4.30834 4.31461 4.33190 4.37372 4.39903 4.42194 4.47854 4.49370 4.52111 4.55109 4.57354 4.65979 4.68177 4.70161 4.71699 4.74125 4.76459 4.82578 4.86597 4.92444 4.95509 4.99878 5.00095 5.00788 5.07303 5.16258 5.18877 5.20874 5.26542 5.29096 5.33154 5.36542 5.39290 5.40460 5.41261 5.44728 5.46001 5.50957 5.53089 5.59312 5.63860 5.64449 5.76092 5.81618 5.87068 5.91137 5.93655 6.34691 6.46108 6.49552 6.65167 6.90792 6.97040 7.19164 7.20303 22.80996 23.35183 23.39615 23.64692 44.00181 -18.96109 -10.12956 -10.05374 -10.03886 -10.03811 -1.01563 -0.74030 -0.67259 -0.55653 -0.48911 -0.43311 -0.41957 -0.39517 -0.37287 -0.35595 -0.34296 -0.31594 -0.30554 -0.22108 -0.05535 -0.04457 0.06665 0.08823 0.09395 0.11292 0.13025 0.13491 0.14222 0.16341 0.19327 0.20265 0.23401 0.24211 0.24568 0.26186 0.28213 0.29256 0.30563 0.31401 0.34804 0.37650 0.38070 0.39088 0.39991 0.40880 0.41232 0.43238 0.43785 0.44457 0.45147 0.47273 0.48139 0.50265 0.51490 0.52203 0.55033 0.60350 0.64074 0.65883 0.69585 0.70355 0.72303 0.76639 0.77133 0.84155 0.84812 0.89642 0.91833 0.92958 0.93823 0.94774 0.96269 0.97345 1.00306 1.01368 1.02759 1.06924 1.08051 1.11447 1.13163 1.15504 1.18096 1.21341 1.24175 1.27885 1.28413 1.31906 1.32167 1.34939 1.36573 1.38553 1.39711 1.42023 1.43530 1.45118 1.45990 1.48187 1.49188 1.51443 1.54967 1.58770 1.61172 1.62580 1.68794 1.70454 1.72248 1.78938 1.85789 1.92129 1.95806 1.99357 2.03530 2.10718 2.15145 2.17120 2.21013 2.25390 2.33757 2.36249 2.39704 2.47194 2.50996 2.52628 2.55080 2.56404 2.62578 2.64743 2.67315 2.70186 2.71425 2.77618 2.78122 2.79760 2.80096 2.82725 2.83122 2.85515 2.88231 2.92589 2.94597 2.97083 3.02071 3.03321 3.04794 3.05006 3.06408 3.10598 3.12764 3.14684 3.15385 3.17738 3.22247 3.23303 3.27754 3.29911 3.34120 3.37206 3.40904 3.41569 3.44757 3.47972 3.49935 3.51656 3.54139 3.55364 3.58642 3.59270 3.61164 3.61409 3.63991 3.66552 3.71766 3.76428 3.81211 3.84961 3.86146 3.88612 3.92349 3.92984 3.96389 3.97116 3.98423 4.01369 4.02974 4.07338 4.08354 4.10223 4.13474 4.17515 4.23601 4.25401 4.27079 4.28944 4.30864 4.31985 4.33216 4.36612 4.40700 4.42734 4.47816 4.50246 4.52030 4.55642 4.58222 4.66096 4.68028 4.68729 4.71427 4.73540 4.75012 4.82513 4.86894 4.90683 4.93997 4.96102 5.00257 5.01402 5.07598 5.16715 5.19247 5.19651 5.27245 5.29754 5.32860 5.36049 5.37620 5.40144 5.41126 5.44874 5.45213 5.50275 5.52486 5.55573 5.59611 5.64962 5.76175 5.82762 5.87488 5.90923 5.94445 6.34670 6.46051 6.49536 6.65100 6.90730 6.97044 7.19125 7.20223 22.79256 23.35195 23.39627 23.64804 44.00168 2-A. 0.5270 2.8326 -0.9711 3.0405 -31.6048 -32.7259 -29.5203 -4.9176 1.0574 0.4537 -0.3211 -1.4422 1.7633 -4.9176 1.0574 0.4537 -4.4149 1.2251 -0.0203 -0.3653 3.8523 -1.1131 -1.5636 0.7721 -0.5810 -1.3286 -389.2172 -153.1006 -65.6552 -11.3353 5.0569 -3.7959 0.8842 -0.4890 -1.3397 -99.9763 -75.1631 -36.6414 -0.8179 -0.5698 1.6165 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-231.8590192 S2=0.757235 S2-1=0. S2A=0.750035 RMSD=6.059e-09 Dipole=-0.6347005,0.0855982,1.0103165 Quadrupole=2.7945153,1.2055832,-4.0000985,-0.7605696,0.4967477,1.4507996 PG=C01 [X(C4H7O1)] 0 -2.5150340718 -0.1534832314 -3.6135279337 0 -0.3946679629 -0.5896176643 -3.601759219 0 -0.5331831187 -1.6329706084 -3.9040995868 0 -1.5406722851 0.3454435457 -3.7643215969 0 -1.513466062 1.1667317393 -3.0211513986 0 -1.6352451117 1.0323036854 -5.1102343566 0 -2.5104915663 1.7225111857 -5.2079765002 0 -0.8641135663 0.8856011947 -6.024924194 0 0.985694084 -0.0828425994 -3.3807694447 0 1.0004187451 0.7603372224 -2.6687034016 0 1.6590153289 -0.8683121777 -3.0045661691 0 1.4284215867 0.2985987081 -4.3233661987 Gaussian 16 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 C1[X(C4H7O)] UM06 def2TZVPP SP #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:9,2,4,6,8/CRV:2.3,4.3,5.1/rA:12nHC3HCHC3HO1CHHH/rB:;s2;s1s2;s4;s4;s6;s6;s2;s9;s9;s9;/rC:-2.515,-.1535,-3.6135;-.3947,-.5896,-3.6018;-.5332,-1.633,-3.9041;-1.5407,.3454,-3.7643;-1.5135,1.1667,-3.0212;-1.6352,1.0323,-5.1102;-2.5105,1.7225,-5.208;-.8641,.8856,-6.0249;.9857,-.0828,-3.3808;1.0004,.7603,-2.6687;1.659,-.8683,-3.0046;1.4284,.2986,-4.3234; chk=aldehyde_rad.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=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 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "aldehyde_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 285 A 253 A 253 374 285 20 19 165.4328251874 12 12 12 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 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 On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.164787 0.000000 2.490190 1.095071 0.000000 1.105010 1.487982 2.224566 0.000000 1.759834 2.161846 3.094977 1.107951 0.000000 2.102439 2.538732 3.126178 1.514002 2.096943 0.000000 2.462040 3.521730 4.107201 2.218334 2.466811 1.118926 0.000000 3.101623 2.875479 3.309171 2.420708 3.085992 1.205331 2.019501 0.000000 3.509169 1.486962 2.232433 2.590959 2.817191 3.332255 4.338352 3.369158 0.000000 3.753155 2.153889 3.099365 2.798153 2.570796 3.603021 4.438488 3.841405 1.103724 0.000000 4.278376 2.156832 2.489899 3.505486 3.769127 4.347221 5.380722 4.308707 1.100842 1.788589 0.000000 4.032256 2.152510 2.784715 3.021629 3.332285 3.247081 4.280783 2.914719 1.109051 1.770395 1.775975 0.000000 C4H7O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:9,2,4,6,8/CRV:2.3,4.3,5.1/rA:12nHC3HCHC3HO1CHHH/rB:;s2;s1s2;s4;s4;s6;s6;s2;s9;s9;s9;/rC:-.556,1.9305,.431;1.0043,.4311,.4934;1.132,.504,1.5785;-.2175,1.0286,-.1104;-.0442,1.3601,-1.1533;-1.423,.1153,-.1804;-2.3295,.5926,-.6304;-1.4554,-1.0287,.1977;1.8446,-.5324,-.2659;1.981,-.2152,-1.3142;2.8378,-.6635,.1904;1.371,-1.5345,-.3034; 9.1486340 3.5070800 2.8567039 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= 284 284 284 284 284 MxSgAt= 12 MxSgA2= 12. 1 open 1 1 1 -231.722956158631 -231.726746088329 -0.003789929698 -231.729520272350 -0.002774184021 -231.730767934319 -0.001247661969 -231.730790437169 -0.000022502850 -231.730793022230 -0.000002585061 -231.730793059522 -0.000000037292 -231.730793067332 -0.000000007810 -231.730793068350 -0.000000001018 -231.730793068447 -0.000000000096 -231.730793068468 -0.000000000022 -231.730793068470 -0.000000000002 -231.730793068 12 0.7557 2.305228159978e+02 -8.713654068846e+02 2.436802013701e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 6494599640 LenY= 6494517974 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7557 1 2 3 4 5 6 7 8 9 10 11 12 H C H C H C H O C H H H 1 13 1 13 1 13 1 17 13 1 1 1 0.00497 0.15561 -0.01825 -0.02926 0.00836 0.07128 0.00266 0.00032 -0.03094 0.00929 0.00523 0.03046 22.20007 174.93641 -81.57714 -32.89912 37.35904 80.13038 11.87954 -0.19422 -34.78311 41.53512 23.38686 136.13666 7.92154 62.42166 -29.10875 -11.73923 13.33063 28.59251 4.23892 -0.06930 -12.41148 14.82076 8.34501 48.57695 7.40515 58.35250 -27.21121 -10.97397 12.46163 26.72862 3.96259 -0.06479 -11.60240 13.85462 7.80102 45.41030 1 2 3 4 5 6 7 8 9 10 11 12 0.007796 -0.011203 -0.051370 0.011083 -0.000510 0.038108 0.007174 0.012898 -0.004776 -0.003308 0.008543 -0.006683 0.001868 0.492378 -0.033386 -0.005601 -0.004272 -0.006513 -0.003415 0.005558 0.012844 -0.005642 0.000099 0.012314 -0.009664 -0.481175 0.084757 -0.005482 0.004782 -0.031594 -0.003759 -0.018456 -0.008068 0.008950 -0.008642 -0.005631 1 2 3 4 5 6 7 8 9 10 11 12 -0.012977 0.783077 0.033105 -0.002472 -0.005785 0.046926 -0.002107 0.011716 0.001072 -0.003859 -0.012061 -0.004133 0.000654 -0.190012 0.011944 0.009375 0.011824 0.014200 0.004904 0.004840 -0.006124 -0.009074 -0.003814 -0.003103 -0.002095 -0.265092 0.000162 -0.002866 -0.007128 0.010696 -0.001311 -0.006885 0.008223 0.008605 0.001369 0.009015 0.2789 0.4368 0.8552 0.5625 0.6475 -0.5141 0.7783 -0.6245 0.0651 -0.0105 -0.0077 0.0183 -5.613 -4.13 9.743 -2.003 -1.474 3.477 -1.872 -1.378 3.25 1 H 1 0.7977 -0.5989 -0.0712 0.1753 0.1173 0.9775 0.5771 0.7922 -0.1985 -0.5822 -0.547 1.1292 -78.12 -73.408 151.528 -27.875 -26.194 54.069 -26.058 -24.486 50.544 2 C 13 0.7968 -0.6014 -0.0582 0.597 0.7985 -0.0777 0.0932 0.0272 0.9953 -0.0772 -0.0086 0.0859 -41.206 -4.615 45.821 -14.703 -1.647 16.35 -13.745 -1.539 15.284 3 H 1 -0.3414 0.3514 0.8717 0.284 0.9227 -0.2607 0.896 -0.1586 0.4148 -0.0103 -0.0056 0.0159 -1.383 -0.745 2.128 -0.494 -0.266 0.759 -0.461 -0.249 0.71 4 C 13 0.7864 0.0263 -0.6171 0.2159 0.9244 0.3145 0.5787 -0.3806 0.7213 -0.01 -0.008 0.018 -5.326 -4.295 9.621 -1.9 -1.532 3.433 -1.777 -1.433 3.209 5 H 1 -0.384 0.7693 -0.5106 -0.4009 0.3593 0.8427 0.8318 0.5283 0.1705 -0.037 -0.0338 0.0708 -4.969 -4.534 9.504 -1.773 -1.618 3.391 -1.658 -1.512 3.17 6 C 13 -0.3107 0.2365 0.9206 0.2551 0.9538 -0.1589 0.9156 -0.1855 0.3567 -0.0058 -0.0038 0.0095 -3.068 -2.007 5.075 -1.095 -0.716 1.811 -1.023 -0.669 1.693 7 H 1 -0.2356 0.3269 0.9152 -0.5446 0.7356 -0.4029 0.8049 0.5934 -0.0047 -0.0222 7.0E-4 0.0215 1.604 -0.047 -1.556 0.572 -0.017 -0.555 0.535 -0.016 -0.519 8 O 17 0.5265 -0.2618 0.8088 0.8486 0.2197 -0.4813 -0.0517 0.9398 0.3379 -0.0147 -0.001 0.0157 -1.975 -0.138 2.112 -0.705 -0.049 0.754 -0.659 -0.046 0.705 9 C 13 -0.1487 0.8682 -0.4735 0.8921 0.3243 0.3146 -0.4267 0.3756 0.8227 -0.0097 -0.0079 0.0176 -5.162 -4.221 9.383 -1.842 -1.506 3.348 -1.722 -1.408 3.13 10 H 1 0.4291 0.4037 0.808 0.3991 0.7178 -0.5705 0.8103 -0.5673 -0.1469 -0.01 -0.0077 0.0177 -5.327 -4.106 9.433 -1.901 -1.465 3.366 -1.777 -1.37 3.146 11 H 1 PT235.100S 2024-10-31T09:46:59.000 -19.20580 -10.32663 -10.24108 -10.24076 -10.22461 -1.07020 -0.80431 -0.72469 -0.61837 -0.54929 -0.49267 -0.47494 -0.45162 -0.42533 -0.41127 -0.39307 -0.36239 -0.35489 -0.27592 -0.19800 -0.01316 0.05516 0.07851 0.08294 0.10440 0.11856 0.12126 0.13713 0.15001 0.18614 0.18921 0.22165 0.23213 0.23412 0.25910 0.26979 0.28699 0.29643 0.30368 0.32510 0.36157 0.37147 0.37770 0.39070 0.39455 0.40253 0.42202 0.42706 0.43183 0.44073 0.46249 0.47909 0.49729 0.51434 0.52106 0.55271 0.59822 0.62767 0.65719 0.69605 0.70382 0.71941 0.76494 0.76989 0.83412 0.84426 0.89266 0.90537 0.91375 0.92771 0.93568 0.94703 0.95840 0.98729 0.99884 1.00481 1.04535 1.06200 1.09149 1.10689 1.12681 1.15522 1.18591 1.21315 1.24206 1.25018 1.27834 1.28479 1.30564 1.32952 1.34506 1.35936 1.37452 1.39893 1.40822 1.42285 1.43580 1.45212 1.47571 1.51549 1.53981 1.55165 1.58284 1.64425 1.65274 1.67089 1.76109 1.80485 1.86821 1.92352 1.96109 1.99361 2.06755 2.09988 2.13119 2.15865 2.20456 2.28165 2.30903 2.35494 2.41260 2.45718 2.46429 2.48706 2.50015 2.56533 2.58931 2.61019 2.63157 2.65087 2.71172 2.72182 2.72641 2.73609 2.75442 2.76310 2.78922 2.81858 2.86171 2.86951 2.89776 2.94629 2.95288 2.97184 2.98270 2.99132 3.00731 3.04198 3.06984 3.07570 3.09394 3.11889 3.14266 3.19780 3.21048 3.23900 3.28028 3.29230 3.31012 3.32861 3.36304 3.37765 3.40361 3.42458 3.43441 3.46160 3.47081 3.49121 3.50114 3.52092 3.54217 3.59433 3.64091 3.68359 3.70952 3.73707 3.75427 3.78158 3.78695 3.81905 3.82828 3.84308 3.86547 3.86960 3.92232 3.93257 3.94798 3.98162 4.02712 4.06355 4.08434 4.09965 4.11380 4.13681 4.14637 4.17150 4.20451 4.23740 4.24348 4.30530 4.31609 4.34133 4.37379 4.40264 4.48591 4.50106 4.50852 4.53634 4.55349 4.56863 4.62962 4.66897 4.73661 4.75276 4.79485 4.81081 4.83905 4.88448 4.94967 4.98698 4.99593 5.06047 5.07145 5.15735 5.17170 5.17983 5.21395 5.22928 5.24749 5.24912 5.28686 5.30916 5.36374 5.40499 5.42807 5.56114 5.59631 5.66435 5.72389 5.75968 6.20803 6.32210 6.43664 6.57217 6.75376 6.84534 7.04864 7.07159 22.67951 23.22116 23.26736 23.51849 43.78648 -19.20587 -10.32542 -10.24163 -10.22912 -10.22530 -1.06995 -0.78917 -0.71951 -0.60420 -0.53660 -0.48666 -0.46827 -0.44732 -0.42021 -0.40131 -0.38826 -0.36011 -0.34946 -0.27187 -0.03639 -0.01215 0.05475 0.07867 0.08358 0.10463 0.11966 0.12182 0.13775 0.15054 0.18407 0.19116 0.22326 0.23269 0.23788 0.25706 0.26890 0.28874 0.29771 0.30926 0.33767 0.36387 0.37394 0.37682 0.38986 0.39402 0.40414 0.42415 0.43302 0.43978 0.44311 0.46815 0.48664 0.49693 0.51291 0.52635 0.55200 0.59605 0.62782 0.65930 0.69671 0.70244 0.72120 0.76238 0.77149 0.83679 0.84287 0.89082 0.90728 0.91872 0.92755 0.93724 0.94900 0.96032 0.98778 0.99667 1.00763 1.04893 1.06459 1.09694 1.10811 1.12756 1.15530 1.18491 1.21473 1.24256 1.25208 1.28091 1.28298 1.30930 1.33432 1.34582 1.35942 1.37621 1.39783 1.40907 1.42507 1.43769 1.45145 1.47249 1.51283 1.54492 1.57133 1.58024 1.65107 1.65296 1.66907 1.76210 1.80512 1.87307 1.92724 1.96100 1.99597 2.07160 2.10378 2.13102 2.16169 2.20197 2.28335 2.30830 2.34928 2.41138 2.44673 2.45965 2.48753 2.50238 2.57040 2.59043 2.61315 2.64336 2.65474 2.71428 2.71961 2.72492 2.73772 2.75580 2.76637 2.78853 2.81110 2.85677 2.87848 2.90695 2.94902 2.95634 2.97247 2.98408 2.99400 3.02832 3.04598 3.07179 3.08264 3.09767 3.13644 3.15052 3.19341 3.20818 3.24667 3.27976 3.30161 3.31516 3.32887 3.37726 3.38435 3.40313 3.42490 3.44263 3.46869 3.47408 3.49266 3.49907 3.51970 3.54333 3.59657 3.63774 3.67844 3.71286 3.73146 3.74673 3.78327 3.78960 3.81954 3.82993 3.84516 3.86690 3.87645 3.92144 3.93035 3.95085 3.98092 4.02606 4.06476 4.08529 4.10202 4.11800 4.13466 4.14945 4.17041 4.20134 4.24055 4.24850 4.30690 4.32233 4.34172 4.38125 4.40402 4.48140 4.49473 4.50824 4.52878 4.54865 4.56565 4.63598 4.67447 4.72120 4.75686 4.77681 4.80732 4.85249 4.88583 4.95254 4.97617 4.98943 5.06083 5.07421 5.15390 5.16507 5.17351 5.20838 5.22224 5.24388 5.24733 5.28157 5.31420 5.33106 5.37645 5.43366 5.56177 5.60085 5.67176 5.73056 5.75773 6.20756 6.32150 6.43642 6.57159 6.75247 6.84517 7.04806 7.07133 22.67166 23.22138 23.26786 23.51904 43.78629 2-A. 0.5020 2.9621 -1.0211 3.1732 -31.6008 -33.0603 -29.7960 -5.1965 1.2097 0.4848 -0.1151 -1.5746 1.6897 -5.1965 1.2097 0.4848 -5.1789 1.2885 0.0347 -0.4363 4.0336 -1.3842 -1.5780 0.8857 -0.5968 -1.2522 -391.7974 -155.8678 -67.4251 -12.4813 5.9190 -4.0292 0.9627 -0.2524 -1.2859 -101.4139 -76.1110 -37.4731 -0.9010 -0.5624 1.6494 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-231.7307931 S2=0.755723 S2-1=0. S2A=0.750025 RMSD=2.653e-09 Dipole=-0.6759517,0.0991733,1.0448934 Quadrupole=2.9868556,1.2440474,-4.230903,-0.9025944,0.5815338,1.4162284 PG=C01 [X(C4H7O1)] 0 -2.5150340718 -0.1534832314 -3.6135279337 0 -0.3946679629 -0.5896176643 -3.601759219 0 -0.5331831187 -1.6329706084 -3.9040995868 0 -1.5406722851 0.3454435457 -3.7643215969 0 -1.513466062 1.1667317393 -3.0211513986 0 -1.6352451117 1.0323036854 -5.1102343566 0 -2.5104915663 1.7225111857 -5.2079765002 0 -0.8641135663 0.8856011947 -6.024924194 0 0.985694084 -0.0828425994 -3.3807694447 0 1.0004187451 0.7603372224 -2.6687034016 0 1.6590153289 -0.8683121777 -3.0045661691 0 1.4284215867 0.2985987081 -4.3233661987 Gaussian 16 31-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 30 C1[X(C4H7O)] UPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:9,2,4,6,8/CRV:2.3,4.3,5.1/rA:12nHC3HCHC3HO1CHHH/rB:;s2;s1s2;s4;s4;s6;s6;s2;s9;s9;s9;/rC:-2.515,-.1535,-3.6135;-.3947,-.5896,-3.6018;-.5332,-1.633,-3.9041;-1.5407,.3454,-3.7643;-1.5135,1.1667,-3.0212;-1.6352,1.0323,-5.1102;-2.5105,1.7225,-5.208;-.8641,.8856,-6.0249;.9857,-.0828,-3.3808;1.0004,.7603,-2.6687;1.659,-.8683,-3.0046;1.4284,.2986,-4.3234; chk=aldehyde_rad.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=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 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 1 12 1 12 1 12 1 16 12 1 1 1 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1 0 1 0 1 0 1 0 0 1 1 1 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "aldehyde_rad.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 285 A 253 A 253 374 285 20 19 165.4328251874 12 12 12 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0070107312 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.164787 0.000000 2.490190 1.095071 0.000000 1.105010 1.487982 2.224566 0.000000 1.759834 2.161846 3.094977 1.107951 0.000000 2.102439 2.538732 3.126178 1.514002 2.096943 0.000000 2.462040 3.521730 4.107201 2.218334 2.466811 1.118926 0.000000 3.101623 2.875479 3.309171 2.420708 3.085992 1.205331 2.019501 0.000000 3.509169 1.486962 2.232433 2.590959 2.817191 3.332255 4.338352 3.369158 0.000000 3.753155 2.153889 3.099365 2.798153 2.570796 3.603021 4.438488 3.841405 1.103724 0.000000 4.278376 2.156832 2.489899 3.505486 3.769127 4.347221 5.380722 4.308707 1.100842 1.788589 0.000000 4.032256 2.152510 2.784715 3.021629 3.332285 3.247081 4.280783 2.914719 1.109051 1.770395 1.775975 0.000000 C4H7O(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 64.04220000000001 AuxInfo=1/0/N:9,2,4,6,8/CRV:2.3,4.3,5.1/rA:12nHC3HCHC3HO1CHHH/rB:;s2;s1s2;s4;s4;s6;s6;s2;s9;s9;s9;/rC:-.556,1.9305,.431;1.0043,.4311,.4934;1.132,.504,1.5785;-.2175,1.0286,-.1104;-.0442,1.3601,-1.1533;-1.423,.1153,-.1804;-2.3295,.5926,-.6304;-1.4554,-1.0287,.1977;1.8446,-.5324,-.2659;1.981,-.2152,-1.3142;2.8378,-.6635,.1904;1.371,-1.5345,-.3034; 9.1486340 3.5070800 2.8567039 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= 284 284 284 284 284 MxSgAt= 12 MxSgA2= 12. 1 open 1 1 1 -231.619250078522 -231.624222777333 -0.004972698812 -231.623298041301 0.000924736032 -231.624714353305 -0.001416312004 -231.624749220781 -0.000034867476 -231.624750267594 -0.000001046813 -231.624750363317 -0.000000095723 -231.624750375823 -0.000000012506 -231.624750378105 -0.000000002282 -231.624750378521 -0.000000000415 -231.624750378653 -0.000000000132 -231.624750378693 -0.000000000039 -231.624750378697 -0.000000000004 -231.624750379 13 0.7552 2.304026814210e+02 -8.711451240394e+02 2.436931065227e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 6494599640 LenY= 6494517974 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7552 1 2 3 4 5 6 7 8 9 10 11 12 H C H C H C H O C H H H 1 13 1 13 1 13 1 17 13 1 1 1 0.00519 0.08840 -0.01365 -0.02876 0.00841 0.07166 0.00313 -0.00067 -0.03072 0.00938 0.00540 0.03085 23.19874 99.37308 -61.00097 -32.33152 37.59712 80.56379 13.99394 0.40486 -34.53775 41.91133 24.14692 137.87433 8.27789 35.45879 -21.76666 -11.53669 13.41559 28.74717 4.99339 0.14446 -12.32393 14.95500 8.61622 49.19699 7.73827 33.14729 -20.34773 -10.78463 12.54105 26.87319 4.66788 0.13505 -11.52055 13.98012 8.05455 45.98993 1 2 3 4 5 6 7 8 9 10 11 12 0.007366 -0.001997 -0.043189 0.012289 -0.000469 0.039467 0.006198 0.010813 -0.003741 -0.003167 0.007751 -0.005371 0.001444 0.491595 -0.023040 -0.005004 -0.004263 -0.007450 -0.002614 0.010782 0.012562 -0.005660 0.000021 0.010566 -0.008809 -0.489598 0.066229 -0.007285 0.004732 -0.032018 -0.003584 -0.021595 -0.008822 0.008827 -0.007772 -0.005196 1 2 3 4 5 6 7 8 9 10 11 12 -0.012306 0.766288 0.036315 -0.004197 -0.005521 0.051504 -0.001979 0.015445 -0.001415 -0.003808 -0.011621 -0.003263 0.000567 -0.192081 0.010045 0.010965 0.011031 0.014208 0.004369 0.005242 -0.007797 -0.007914 -0.003411 -0.003104 -0.001911 -0.264319 -0.000198 -0.003964 -0.006326 0.012813 -0.001329 -0.009090 0.009415 0.008238 0.001063 0.007928 0.3345 0.5027 0.7971 0.5257 0.6025 -0.6005 0.7822 -0.6199 0.0627 -0.0098 -0.0074 0.0172 -5.216 -3.942 9.158 -1.861 -1.407 3.268 -1.74 -1.315 3.055 1 H 1 0.7944 -0.6009 -0.0882 0.1896 0.1075 0.9759 0.577 0.7921 -0.1994 -0.5603 -0.556 1.1163 -75.185 -74.616 149.8 -26.828 -26.625 53.453 -25.079 -24.889 49.968 2 C 13 0.7974 -0.6005 -0.0591 0.5945 0.7986 -0.0934 0.1033 0.0394 0.9939 -0.0713 0.004 0.0673 -38.032 2.143 35.889 -13.571 0.765 12.806 -12.686 0.715 11.971 3 H 1 -0.3478 0.2714 0.8974 0.3154 0.9353 -0.1606 0.8829 -0.2272 0.4109 -0.0127 -0.0057 0.0185 -1.709 -0.77 2.479 -0.61 -0.275 0.884 -0.57 -0.257 0.827 4 C 13 0.812 0.2035 -0.5471 0.0549 0.9065 0.4187 0.5811 -0.3699 0.7249 -0.0093 -0.0075 0.0168 -4.954 -4.012 8.966 -1.768 -1.431 3.199 -1.653 -1.338 2.991 5 H 1 -0.4353 0.8015 -0.4101 -0.3583 0.2636 0.8956 0.8259 0.5368 0.1724 -0.042 -0.0339 0.0759 -5.633 -4.553 10.186 -2.01 -1.625 3.635 -1.879 -1.519 3.398 6 C 13 -0.3109 0.2221 0.9241 0.2709 0.9527 -0.1378 0.911 -0.2075 0.3564 -0.0054 -0.003 0.0084 -2.867 -1.592 4.459 -1.023 -0.568 1.591 -0.956 -0.531 1.487 7 H 1 -0.2646 0.3309 0.9058 0.6716 -0.6108 0.4194 0.692 0.7193 -0.0606 -0.0264 0.0 0.0264 1.914 -0.003 -1.911 0.683 -0.001 -0.682 0.638 -0.001 -0.637 8 O 17 0.4925 -0.2485 0.8341 0.8451 0.3656 -0.3901 -0.208 0.897 0.3901 -0.0162 -8.0E-4 0.017 -2.178 -0.101 2.279 -0.777 -0.036 0.813 -0.727 -0.034 0.76 9 C 13 0.0763 0.9206 -0.3829 0.9098 0.0929 0.4046 -0.4081 0.3792 0.8305 -0.0094 -0.0071 0.0165 -5.016 -3.775 8.792 -1.79 -1.347 3.137 -1.673 -1.259 2.933 10 H 1 0.4979 0.5357 0.682 -0.3178 -0.619 0.7182 0.8069 -0.5743 -0.138 -0.0094 -0.0072 0.0166 -5.029 -3.83 8.86 -1.795 -1.367 3.161 -1.678 -1.278 2.955 11 H 1 PT176.900S 2024-10-31T09:47:20.000 -19.20295 -10.30934 -10.23008 -10.22628 -10.20905 -1.07851 -0.81742 -0.73515 -0.62654 -0.55489 -0.49549 -0.47700 -0.45359 -0.42653 -0.41226 -0.39248 -0.36223 -0.35377 -0.27481 -0.20236 -0.01487 0.06152 0.08810 0.09250 0.11415 0.12779 0.13414 0.15085 0.16083 0.18773 0.19818 0.22622 0.23322 0.24473 0.26672 0.28180 0.29705 0.30369 0.31732 0.33709 0.38254 0.39392 0.41059 0.41833 0.43466 0.43936 0.44505 0.45919 0.46400 0.47544 0.48726 0.50580 0.52018 0.53553 0.54804 0.57346 0.62140 0.65766 0.68418 0.72121 0.72688 0.74466 0.79337 0.80589 0.86174 0.86771 0.92149 0.93547 0.94146 0.96006 0.96785 0.97634 0.98721 1.01883 1.02822 1.03703 1.07721 1.09646 1.12558 1.14505 1.16626 1.19315 1.22924 1.25230 1.28292 1.29188 1.32705 1.34058 1.35945 1.37004 1.41111 1.41882 1.44992 1.46062 1.46869 1.47671 1.48861 1.51564 1.52717 1.56177 1.57442 1.58948 1.62583 1.67564 1.68737 1.71529 1.78176 1.83970 1.89853 1.94098 1.98181 2.02511 2.09782 2.13170 2.15921 2.19159 2.24221 2.32636 2.37058 2.40928 2.47633 2.53173 2.54402 2.55240 2.57021 2.60480 2.64027 2.66526 2.68564 2.70361 2.74925 2.77293 2.79910 2.80735 2.82201 2.83336 2.85765 2.88716 2.91775 2.93543 2.95555 2.99548 3.00125 3.01843 3.03828 3.04675 3.05452 3.08016 3.11239 3.12704 3.14456 3.17157 3.20146 3.26246 3.27707 3.28559 3.33980 3.34771 3.35380 3.37512 3.41681 3.42425 3.45452 3.47641 3.49778 3.51638 3.52912 3.55119 3.56054 3.58445 3.58903 3.65967 3.69777 3.73122 3.76501 3.79449 3.80453 3.84142 3.84805 3.87210 3.88569 3.90449 3.92507 3.92814 3.97623 3.98949 4.00548 4.04215 4.08352 4.11167 4.13371 4.15214 4.17258 4.18074 4.19853 4.22201 4.25648 4.28596 4.29849 4.36619 4.36782 4.40401 4.43427 4.48437 4.55713 4.57558 4.60588 4.61925 4.64805 4.65809 4.71761 4.76574 4.82828 4.84793 4.88664 4.91688 4.93111 4.99250 5.07077 5.10849 5.12880 5.19405 5.20346 5.22697 5.25225 5.29574 5.32723 5.33583 5.37087 5.39132 5.41114 5.43922 5.49208 5.50549 5.52346 5.62800 5.67709 5.73984 5.79521 5.80787 6.23733 6.36865 6.40165 6.53910 6.77682 6.83357 7.04398 7.08326 22.77980 23.32765 23.37214 23.62212 43.90622 -19.20315 -10.30776 -10.22730 -10.21505 -10.20999 -1.07838 -0.80137 -0.72953 -0.61223 -0.54330 -0.48959 -0.47165 -0.44884 -0.42182 -0.40132 -0.38784 -0.35915 -0.34959 -0.26985 -0.03534 -0.01313 0.06419 0.09099 0.09617 0.11691 0.13130 0.13849 0.15347 0.16443 0.19616 0.20307 0.23303 0.24098 0.24921 0.27275 0.28381 0.30330 0.31347 0.33149 0.35979 0.38760 0.39954 0.41368 0.42392 0.44108 0.44346 0.45339 0.46572 0.46799 0.48124 0.49383 0.51254 0.52407 0.53882 0.55351 0.57807 0.62572 0.66265 0.68929 0.72863 0.72922 0.75057 0.79921 0.81273 0.87015 0.87329 0.92408 0.94145 0.94964 0.96524 0.97137 0.98137 0.99577 1.02208 1.03349 1.04818 1.08473 1.10213 1.13117 1.15038 1.17607 1.19596 1.23382 1.25696 1.29410 1.30327 1.33765 1.34576 1.37411 1.38072 1.41661 1.42170 1.45458 1.46709 1.47869 1.49010 1.49559 1.51957 1.53430 1.56565 1.58625 1.60649 1.62991 1.68805 1.69187 1.73104 1.78708 1.84646 1.91740 1.94520 1.98556 2.02948 2.10362 2.14211 2.16195 2.19859 2.24702 2.33335 2.38073 2.41510 2.48270 2.53894 2.54774 2.55913 2.57403 2.61087 2.64821 2.67018 2.69536 2.71874 2.75192 2.78486 2.80435 2.81404 2.82438 2.83787 2.86504 2.89808 2.93602 2.94188 2.96587 2.99934 3.00820 3.02503 3.04369 3.05335 3.06610 3.08850 3.11717 3.13823 3.15114 3.19556 3.21205 3.26944 3.28404 3.29866 3.35174 3.35833 3.36047 3.38009 3.42463 3.43884 3.45952 3.48109 3.50821 3.52769 3.53398 3.55929 3.56385 3.58844 3.59566 3.66628 3.70412 3.73532 3.77037 3.79993 3.80972 3.84622 3.85585 3.87639 3.89213 3.90921 3.93112 3.93625 3.98184 3.99375 4.01357 4.04771 4.08789 4.11764 4.13793 4.15872 4.17792 4.18476 4.20275 4.22530 4.25841 4.29091 4.30502 4.37154 4.37637 4.40811 4.44437 4.48964 4.56165 4.57890 4.60910 4.62428 4.65376 4.66564 4.72612 4.77812 4.83359 4.85515 4.89621 4.92171 4.93529 4.99506 5.07361 5.11392 5.13214 5.19840 5.20571 5.22836 5.25360 5.30060 5.32945 5.33925 5.37491 5.39773 5.41462 5.44247 5.49648 5.51190 5.52685 5.62974 5.68053 5.74175 5.79638 5.80906 6.23738 6.36897 6.40111 6.53876 6.77733 6.83331 7.04439 7.08331 22.79523 23.32819 23.37282 23.62188 43.90606 2-A. 0.4556 2.9330 -1.0408 3.1453 -31.6258 -33.0601 -29.6959 -5.3690 1.2636 0.4155 -0.1652 -1.5995 1.7647 -5.3690 1.2636 0.4155 -5.3419 1.2822 0.0907 -0.6591 4.0805 -1.5603 -1.3522 1.0326 -0.5944 -1.2340 -391.8785 -156.4772 -67.1837 -13.4821 6.7235 -4.4533 0.9854 -0.2009 -1.3544 -102.0656 -76.2364 -37.6061 -1.2812 -0.5864 1.6567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 FUNES 2024-10-31T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-231.6247504 S2=0.75521 S2-1=0. S2A=0.750019 RMSD=3.629e-09 Dipole=-0.6781061,0.115222,1.0286984 Quadrupole=3.0664236,1.2809502,-4.3473738,-0.9689573,0.5612466,1.5038964 PG=C01 [X(C4H7O1)] 0 -2.5150340718 -0.1534832314 -3.6135279337 0 -0.3946679629 -0.5896176643 -3.601759219 0 -0.5331831187 -1.6329706084 -3.9040995868 0 -1.5406722851 0.3454435457 -3.7643215969 0 -1.513466062 1.1667317393 -3.0211513986 0 -1.6352451117 1.0323036854 -5.1102343566 0 -2.5104915663 1.7225111857 -5.2079765002 0 -0.8641135663 0.8856011947 -6.024924194 0 0.985694084 -0.0828425994 -3.3807694447 0 1.0004187451 0.7603372224 -2.6687034016 0 1.6590153289 -0.8683121777 -3.0045661691 0 1.4284215867 0.2985987081 -4.3233661987