%chk=backtoint_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk %mem=64GB %nprocshared=16 #p opt=(CalcFC,Maxstep=10) freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm def2svp scf=xqc prereaction 1 2 C 2.592261 -0.708457 -1.193690 C 3.363104 -1.735814 -1.758952 C 3.163076 0.555346 -0.980915 C 4.688979 -1.497990 -2.112420 H 2.933529 -2.726338 -1.923720 C 4.482706 0.788242 -1.358185 H 2.590193 1.358706 -0.512566 C 5.248123 -0.235719 -1.918412 H 5.284466 -2.304668 -2.544593 H 4.918216 1.777385 -1.202489 H 6.286382 -0.048851 -2.201487 C 0.329645 -2.228652 -2.065483 C -0.129539 -3.510675 -1.761552 C 0.358471 -1.782787 -3.395276 C -0.576643 -4.348176 -2.784578 H -0.151568 -3.853839 -0.724399 C -0.091846 -2.623041 -4.410044 H 0.728260 -0.783218 -3.638722 C -0.561283 -3.903445 -4.104995 H -0.941530 -5.349204 -2.545170 H -0.074083 -2.277363 -5.445984 H -0.915000 -4.557692 -4.905053 P 0.913235 -1.135768 -0.676838 N -0.073590 0.278496 -0.981330 C -1.356400 0.351603 -1.239057 C -2.213303 -0.842670 -1.171289 C -3.000636 -1.215221 -2.267567 C -2.247159 -1.588226 0.016058 C -3.787271 -2.358896 -2.186460 H -2.972027 -0.625795 -3.186109 C -3.070098 -2.706669 0.100430 H -1.656462 -1.278108 0.881534 C -3.827306 -3.099266 -1.002980 H -4.379463 -2.670655 -3.048896 H -3.113481 -3.275567 1.031050 H -4.459430 -3.987708 -0.940678 C -1.929024 1.662847 -1.527494 C -3.290802 1.900067 -1.265377 C -1.119952 2.704578 -2.020090 C -3.826513 3.164242 -1.478201 H -3.918069 1.101213 -0.866318 C -1.666448 3.961534 -2.238679 H -0.071704 2.521849 -2.265321 C -3.016568 4.192439 -1.963602 H -4.879940 3.350750 -1.261833 H -1.041020 4.764833 -2.632028 H -3.442424 5.183749 -2.133990 P 0.797897 0.902942 1.784007 O 1.191973 -0.517402 1.184737 C 2.008706 1.290965 3.061259 C 1.737190 2.331019 3.961521 C 3.243695 0.636906 3.095390 C 2.698324 2.705360 4.897514 H 0.773879 2.847771 3.934864 C 4.202039 1.017019 4.034408 H 3.450529 -0.171438 2.390433 C 3.929142 2.046630 4.934966 H 2.486176 3.512636 5.601922 H 5.165374 0.503208 4.064358 H 4.680537 2.338912 5.672179 C -0.839567 0.743986 2.534617 C -1.863322 1.591525 2.097731 C -1.115020 -0.268028 3.464565 C -3.161507 1.420228 2.578923 H -1.639113 2.375512 1.370612 C -2.412182 -0.433559 3.943522 H -0.317157 -0.932540 3.807160 C -3.435658 0.406451 3.496170 H -3.960737 2.079817 2.233302 H -2.629080 -1.223563 4.665858 H -4.453078 0.270029 3.870064 O 0.767968 1.994892 0.716519 H 0.357540 1.176062 -0.602220