Gaussian 16 4-Aug-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 36 C1[X(C8H4N2)] UwB97XD Gen SP #pguess=read pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 124.09899999999999 -1 2 AuxInfo=1/0/N:1;2;3;4;7;9;11;13;8;14;5;6;10;12/rA:14nC0C0C0C0H0H0C0N0C0H0C0H0C0N0/rB:;;;;;;;;;;;;;/rC:.0001,2.0373,0;1.2051,1.3454,0;1.1985,-.055,0;-1.1986,-.0548,0;.0004,3.1212,0;2.1481,1.8809,0;2.443,-.7716,0;3.4495,-1.3475,0;0,-.7696,0;-.0001,-1.8536,0;-1.205,1.3457,0;-2.1479,1.8811,0;-2.4432,-.7715,0;-3.4497,-1.3475,0; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-2309736.inp" -scrdir="/home/shared/scratch/" chk=benzyl_13-CN2_Rb.chk nprocshared=20 mem=40GB #p guess=read pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,72=21,74=-58,75=-5,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=21/2 6/7=2,8=2,9=2,10=2,28=1,40=1,113=1,114=1,124=3103/1,12 99/5=1,9=1/99 continue calc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 12 12 12 1 1 12 14 12 1 12 1 12 14 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 0 0 0 0 1 1 0 2 0 1 0 1 0 2 -0.0000000 -0.0000000 -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 /home/support/apps/apps/gaussian/g16/l101.exe) 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 NBasis= 168 RedAO= T EigKep= 4.49D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 (5D, 7F) 5 6 10 12 6-31g(d,p) 1 2 3 4 7 9 11 13 6-31g(d,p) 8 14 6-31+g(d,p) 0.10000e-02 0.10000e-05 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 14 14 14 1.00e+00 60 F Grimme-D2 -0.0063262910 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09899999999999 AuxInfo=1/0/N:1;2;3;4;7;9;11;13;8;14;5;6;10;12/rA:14nC0C0C0C0H0H0C0N0C0H0C0H0C0N0/rB:;;;;;;;;;;;;;/rC:.0002,2.0373,0;1.2051,1.3454,0;1.1985,-.055,0;-1.1986,-.0548,0;.0004,3.1212,0;2.1481,1.8809,0;2.443,-.7716,0;3.4495,-1.3475,0;0,-.7696,0;-.0001,-1.8536,0;-1.205,1.3457,0;-2.1479,1.8811,0;-2.4432,-.7715,0;-3.4497,-1.3475,0; 0.000000 1.389520 0.000000 2.411201 1.400424 0.000000 2.411210 2.781794 2.397058 0.000000 1.083884 2.145899 3.394668 3.394793 0.000000 2.153626 1.084375 2.156233 3.866122 2.480114 0.000000 3.722618 2.452380 1.436114 3.711480 4.595713 2.668839 0.000000 4.832729 3.505569 2.595700 4.824489 5.644985 3.480834 1.159589 0.000000 2.806935 2.434274 1.395386 1.395507 3.890819 3.411657 2.443063 3.497609 0.000000 3.890904 3.418479 2.161346 2.161471 4.974788 4.308210 2.671969 3.486504 1.083969 0.000000 1.389498 2.410110 2.781819 1.400487 2.146041 3.395499 4.217920 5.377492 2.434394 3.418615 0.000000 2.153726 3.395567 3.866120 2.156150 2.480546 4.295988 5.302232 6.461812 3.411692 4.308248 1.084350 0.000000 3.722824 4.217990 3.711464 1.436207 4.596135 5.302328 4.886184 5.920739 2.443123 2.671969 2.452680 2.669020 0.000000 4.833004 5.377598 4.824482 2.595830 5.645527 6.461945 5.920748 6.899150 3.497682 3.486497 3.505930 3.481123 1.159625 0.000000 C8H4N2(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09899999999999 AuxInfo=1/0/N:1;2;3;4;7;9;11;13;8;14;5;6;10;12/rA:14nC0C0C0C0H0H0C0N0C0H0C0H0C0N0/rB:;;;;;;;;;;;;;/rC:-.0002,-2.0373,0;-1.2051,-1.3454,0;-1.1985,.055,0;1.1986,.0548,0;-.0004,-3.1212,0;-2.1481,-1.8809,0;-2.443,.7716,0;-3.4495,1.3475,0;0,.7696,0;.0001,1.8536,0;1.205,-1.3457,0;2.1479,-1.8811,0;2.4432,.7715,0;3.4497,1.3475,0; 2.7200648 0.9103683 0.6820841 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= 178 178 178 178 178 MxSgAt= 14 MxSgA2= 14. 1 open 1 1 1 -416.654592112711 -416.663731369541 -0.009139256830 -416.672807703523 -0.009076333982 -416.673308933687 -0.000501230164 -416.673566853752 -0.000257920064 -416.673657023608 -0.000090169856 -416.673681759578 -0.000024735970 -416.673684881679 -0.000003122101 -416.673685702554 -0.000000820875 -416.673686083419 -0.000000380865 -416.673686203639 -0.000000120220 -416.673686211062 -0.000000007423 -416.673686212995 -0.000000001933 -416.673686213480 -0.000000000485 -416.673686213636 -0.000000000155 -416.673686213680 -0.000000000044 -416.673686213695 -0.000000000015 -416.673686213690 0.000000000005 -416.673686213697 -0.000000000007 -416.673686213699 -0.000000000001 -416.673686213700 -0.000000000001 -416.673686213700 -0.000000000000 -416.673686213703 -0.000000000003 -416.673686214 23 0.7687 4.140861183654e+02 -1.796820869428e+03 5.572749537988e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5368640008 LenY= 5368607883 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C H H C N C H C H C N 13 13 13 13 1 1 13 14 13 1 13 1 13 14 -0.03210 0.04952 0.00698 0.00702 0.00163 -0.00665 -0.00763 0.01501 -0.01396 0.00063 0.04949 -0.00665 -0.00765 0.01505 -36.08738 55.66697 7.85213 7.89705 7.29593 -29.74077 -8.58064 4.85084 -15.69446 2.80092 55.63752 -29.72838 -8.60006 4.86203 -12.87688 19.86336 2.80184 2.81786 2.60337 -10.61225 -3.06179 1.73090 -5.60017 0.99944 19.85285 -10.60783 -3.06871 1.73489 -12.03745 18.56850 2.61919 2.63417 2.43366 -9.92045 -2.86219 1.61807 -5.23511 0.93429 18.55868 -9.91632 -2.86867 1.62180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.073236 -0.212027 -0.077507 -0.077665 0.007704 0.016709 -0.000750 -0.103677 0.036568 0.004699 -0.211952 0.016705 -0.000756 -0.103908 0.047176 -0.218562 -0.067562 -0.067735 -0.000913 -0.016436 -0.015853 -0.096961 0.027451 -0.000083 -0.218469 -0.016428 -0.015892 -0.097172 -0.120411 0.430589 0.145069 0.145400 -0.006791 -0.000273 0.016603 0.200638 -0.064020 -0.004616 0.430421 -0.000277 0.016648 0.201080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.000000 0.003707 -0.004677 0.004689 -0.000003 0.026358 -0.017006 0.003304 0.000000 -0.000000 -0.003702 -0.026347 0.017037 -0.003322 -0.000000 0.000002 0.000001 0.000001 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000000 0.000000 0.000001 -0.000000 0.000002 0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000002 0.000000 0.000000 0.000001 0.0 0.0 1.0 0.0 1.0 -0.0 1.0 -0.0 -0.0 -0.1204 0.0472 0.0732 -16.158 6.331 9.828 -5.766 2.259 3.507 -5.39 2.112 3.278 1 C 13 -0.4116 0.9114 -0.0 0.9114 0.4116 -0.0 0.0 0.0 1.0 -0.2202 -0.2104 0.4306 -29.554 -28.227 57.781 -10.545 -10.072 20.618 -9.858 -9.416 19.274 2 C 13 0.9296 0.3685 -0.0 -0.3685 0.9296 -0.0 0.0 0.0 1.0 -0.0794 -0.0657 0.1451 -10.649 -8.817 19.467 -3.8 -3.146 6.946 -3.552 -2.941 6.493 3 C 13 0.9293 -0.3694 -0.0 0.3694 0.9293 -0.0 0.0 0.0 1.0 -0.0795 -0.0659 0.1454 -10.672 -8.839 19.511 -3.808 -3.154 6.962 -3.56 -2.948 6.508 4 C 13 0.0 0.0 1.0 3.0E-4 1.0 -0.0 1.0 -3.0E-4 -0.0 -0.0068 -9.0E-4 0.0077 -3.623 -0.487 4.11 -1.293 -0.174 1.467 -1.209 -0.162 1.371 5 H 1 -0.4836 0.8753 -0.0 0.0 0.0 1.0 0.8753 0.4836 -0.0 -0.031 -3.0E-4 0.0313 -16.539 -0.146 16.685 -5.902 -0.052 5.954 -5.517 -0.049 5.566 6 H 1 0.545 0.8384 -0.0 0.8384 -0.545 0.0 -0.0 0.0 1.0 -0.0269 0.0103 0.0166 -3.611 1.383 2.228 -1.288 0.493 0.795 -1.204 0.461 0.743 7 C 13 0.9254 -0.379 -0.0 0.379 0.9254 -0.0 0.0 0.0 1.0 -0.105 -0.0956 0.2006 -4.051 -3.687 7.738 -1.445 -1.316 2.761 -1.351 -1.23 2.581 8 N 14 0.0 0.0 1.0 -0.0 1.0 -0.0 1.0 0.0 -0.0 -0.064 0.0275 0.0366 -8.591 3.684 4.907 -3.065 1.314 1.751 -2.866 1.229 1.637 9 C 13 0.0 0.0 1.0 0.0 1.0 -0.0 1.0 -0.0 -0.0 -0.0046 -1.0E-4 0.0047 -2.463 -0.045 2.507 -0.879 -0.016 0.895 -0.821 -0.015 0.836 10 H 1 0.4118 0.9113 -0.0 0.9113 -0.4118 -0.0 0.0 0.0 1.0 -0.2201 -0.2103 0.4304 -29.541 -28.217 57.758 -10.541 -10.069 20.61 -9.854 -9.412 19.266 11 C 13 0.4836 0.8753 -0.0 0.0 0.0 1.0 0.8753 -0.4836 -0.0 -0.031 -3.0E-4 0.0313 -16.531 -0.148 16.679 -5.899 -0.053 5.952 -5.514 -0.049 5.564 12 H 1 -0.545 0.8384 -0.0 0.8384 0.545 -0.0 0.0 0.0 1.0 -0.027 0.0103 0.0166 -3.619 1.385 2.234 -1.291 0.494 0.797 -1.207 0.462 0.745 13 C 13 PT739.500S Fri Aug 4 00:14:24 2023 -14.44014 -14.44011 -10.33259 -10.33257 -10.30945 -10.30140 -10.30138 -10.28177 -10.26601 -10.26598 -1.00239 -0.99961 -0.95123 -0.86106 -0.84441 -0.72253 -0.71668 -0.64782 -0.56365 -0.55090 -0.53435 -0.50351 -0.48595 -0.45815 -0.45670 -0.45264 -0.43765 -0.42577 -0.41161 -0.40729 -0.40338 -0.33107 -0.32959 -0.14783 0.04410 0.11121 0.12570 0.12635 0.12898 0.13742 0.17307 0.17465 0.17865 0.18337 0.18385 0.18995 0.20966 0.22339 0.27741 0.27789 0.27940 0.31231 0.34979 0.35395 0.39945 0.40074 0.43824 0.51999 0.54264 0.60279 0.61831 0.64464 0.67622 0.68238 0.68422 0.69501 0.72086 0.72172 0.72616 0.74205 0.75389 0.76101 0.79401 0.79572 0.79958 0.86634 0.87339 0.88818 0.88970 0.90614 0.91355 0.92186 0.93900 0.94193 0.97781 0.99215 0.99517 1.01220 1.01410 1.02734 1.06485 1.08641 1.12018 1.14080 1.22931 1.24184 1.27200 1.28102 1.30679 1.32876 1.33332 1.40627 1.43884 1.45381 1.47694 1.49100 1.50861 1.53672 1.60928 1.61461 1.62003 1.63429 1.64530 1.74003 1.82430 1.86970 1.89175 1.89823 1.89874 1.93554 1.97071 2.00706 2.00772 2.03110 2.03869 2.04570 2.06608 2.09259 2.10966 2.12723 2.15214 2.18773 2.19215 2.23668 2.23861 2.27588 2.39781 2.40106 2.49180 2.50227 2.50310 2.56072 2.57312 2.59319 2.60885 2.60892 2.65851 2.67411 2.75631 2.76381 2.76451 2.77653 2.89689 2.92530 2.94670 2.96962 3.06810 3.09110 3.19221 3.21546 3.30469 3.36511 3.39144 3.42163 3.49793 3.58315 3.61734 4.02412 -14.43839 -14.43836 -10.33263 -10.33261 -10.31029 -10.29994 -10.29993 -10.28357 -10.26114 -10.26112 -0.99912 -0.99651 -0.94604 -0.85232 -0.83992 -0.71434 -0.70861 -0.64622 -0.55807 -0.54823 -0.52975 -0.50294 -0.47377 -0.45460 -0.45279 -0.44114 -0.43549 -0.42211 -0.40550 -0.40123 -0.39822 -0.31678 -0.29520 0.05023 0.05477 0.11284 0.12690 0.12724 0.13803 0.14710 0.17513 0.17746 0.17936 0.18491 0.18837 0.19006 0.22376 0.22620 0.27740 0.28293 0.29875 0.31539 0.35384 0.35960 0.40150 0.40255 0.44233 0.52267 0.54375 0.60442 0.62551 0.65219 0.68243 0.68452 0.69613 0.69753 0.72254 0.72435 0.72819 0.74431 0.75654 0.77533 0.79690 0.79692 0.80095 0.87469 0.87533 0.89187 0.89258 0.90765 0.91501 0.92310 0.94258 0.94380 0.97946 0.99848 0.99873 1.01617 1.01854 1.02868 1.06732 1.09043 1.12182 1.14295 1.23560 1.24375 1.27544 1.28372 1.30916 1.33099 1.34392 1.41247 1.44688 1.45752 1.48285 1.49750 1.52107 1.53782 1.61177 1.61800 1.62365 1.63701 1.64789 1.74418 1.82593 1.87525 1.89337 1.90060 1.90548 1.93912 1.97451 2.01021 2.01136 2.03406 2.04398 2.05079 2.06889 2.09902 2.11616 2.12856 2.15898 2.19236 2.19480 2.24167 2.24796 2.28143 2.40133 2.41534 2.49455 2.50148 2.50626 2.56373 2.57471 2.60132 2.60878 2.61805 2.66319 2.67497 2.76679 2.76757 2.76875 2.77874 2.90270 2.92921 2.94807 2.97511 3.07045 3.09341 3.19327 3.21807 3.30895 3.36578 3.39267 3.42399 3.50008 3.58652 3.61759 4.02664 2-A. -0.0035 -4.8358 0.0000 4.8358 -116.6913 -64.8052 -62.0281 -0.0034 0.0001 0.0000 -35.5164 16.3697 19.1468 -0.0034 0.0001 0.0000 -0.0511 -25.2834 -0.0000 -0.0084 -98.6947 0.0003 -0.0041 0.9444 0.0001 0.0002 -2459.2376 -573.1603 -66.9934 -0.0647 0.0035 -0.0024 0.0006 0.0018 0.0007 -502.9260 -290.1634 -118.8381 0.0005 0.0008 -0.0047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-DALTON-N02 MUMA 2023-08-04T00:00:00.000 0 continue calc -1 2 Version=ES64L-G16RevC.01 State=2-A HF=-416.6736862 S2=0.768655 S2-1=0. S2A=0.750204 RMSD=2.089e-09 Dipole=0.00138,1.9025376,0.0000049 Quadrupole=-26.4056022,12.1704455,14.2351566,-0.0025326,-0.0000843,-0.0000047 PG=C01 [X(C8H4N2)] 0 0.000152 2.037334 0.000005 0 1.205141 1.345404 0.000006 0 1.198489 -0.055004 0.000003 0 -1.198569 -0.054795 -0.000003 0 0.000414 3.121218 0.000008 0 2.148087 1.880869 0.00001 0 2.44303 -0.771622 0.000004 0 3.4495 -1.347525 0.000004 0 -0.000032 -0.769601 -0.000002 0 -0.000084 -1.85357 -0.000005 0 -1.204969 1.345677 0.000001 0 -2.147901 1.881116 0. 0 -2.443154 -0.771523 -0.000008 0 -3.44965 -1.347454 -0.000011