Gaussian 16 18-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 C1[X(C5H3N3)] UwB97XD Gen SP #ppop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 102.0736 -1 2 AuxInfo=1/0/N:1;4;6;7;10;3;9;11;2;5;8/rA:11nC0H0N0C0H0C0C0H0N0C0N0/rB:;;;;;;;;;;/rC:-2.1152,0,0;-3.1981,0,.0001;-.0524,-1.196,0;-1.3908,1.1853,0;-1.8839,2.1521,0;.5293,0,-.0001;-1.3908,-1.1853,0;-1.8839,-2.1521,0;-.0524,1.196,0;1.985,0,0;3.1421,0,.0001; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-2660004.inp" -scrdir="/home/shared/scratch/" chk=py-CNb.chk nprocshared=20 mem=40GB #p pop=nbo7 wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultraf 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=-5/1,2,3 4//1 5/5=2,38=5,53=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 1 14 12 1 12 12 1 14 12 14 12.0000000 1.0078250 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 14.0030740 12.0000000 14.0030740 0 1 2 0 1 0 0 1 2 0 2 -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= 139 RedAO= T EigKep= 6.99D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 (5D, 7F) 2 5 8 6-31g(d,p) 1 4 6 7 10 6-31g(d,p) 3 9 11 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 11 11 11 1.00e+00 60 F Grimme-D2 -0.0035757864 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 0 102.0736 AuxInfo=1/0/N:1;4;6;7;10;3;9;11;2;5;8/rA:11nC0H0N0C0H0C0C0H0N0C0N0/rB:;;;;;;;;;;/rC:-2.1152,0,0;-3.1981,0,.0001;-.0525,-1.196,0;-1.3908,1.1853,0;-1.8839,2.1521,0;.5293,0,-.0001;-1.3908,-1.1853,0;-1.8839,-2.1521,0;-.0524,1.196,0;1.985,0,0;3.1421,0,0; 0.000000 1.082853 0.000000 2.384374 3.365293 0.000000 1.389151 2.161286 2.731561 0.000000 2.164496 2.521606 3.816215 1.085287 0.000000 2.644520 3.727373 1.329933 2.256474 3.233422 0.000000 1.389130 2.161292 1.338384 2.370588 3.373615 2.256482 0.000000 2.164498 2.521657 2.065992 3.373630 4.304199 3.233414 1.085287 0.000000 2.384383 3.365280 2.391904 1.338364 2.065989 1.329955 2.731576 3.816228 0.000000 4.100163 5.183016 2.362485 3.577773 4.427113 1.455643 3.577795 4.427119 2.362483 0.000000 5.257340 6.340193 3.411112 4.685311 5.467377 2.612820 4.685335 5.467384 3.411108 1.157177 0.000000 C5H3N3(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 102.0736 AuxInfo=1/0/N:1;4;6;7;10;3;9;11;2;5;8/rA:11nC0H0N0C0H0C0C0H0N0C0N0/rB:;;;;;;;;;;/rC:-2.1152,0,0;-3.1981,0,.0001;-.0525,-1.196,0;-1.3908,1.1853,0;-1.8839,2.1521,0;.5293,0,-.0001;-1.3908,-1.1853,0;-1.8839,-2.1521,0;-.0524,1.196,0;1.985,0,0;3.1421,0,0; 6.0807789 1.6510845 1.2985071 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= 147 147 147 147 147 MxSgAt= 11 MxSgA2= 11. 1 open 1 1 1 -356.482477033598 -356.505806588532 -0.023329554934 -356.525933178297 -0.020126589765 -356.533309546469 -0.007376368172 -356.533840609699 -0.000531063230 -356.533925091962 -0.000084482264 -356.533968177759 -0.000043085796 -356.533984299575 -0.000016121816 -356.533988119887 -0.000003820312 -356.533988691497 -0.000000571610 -356.533988788086 -0.000000096589 -356.533988798713 -0.000000010627 -356.533988802390 -0.000000003677 -356.533988802856 -0.000000000466 -356.533988802921 -0.000000000065 -356.533988802940 -0.000000000019 -356.533988802946 -0.000000000005 -356.533988803 17 0.7644 3.543676028638e+02 -1.455286712372e+03 4.370014036772e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5179295899 LenY= 5179273849 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7644 1 2 3 4 5 6 7 8 9 10 11 C H N C H C C H N C N 13 1 14 13 1 13 13 1 14 13 14 0.03899 -0.00520 0.02159 -0.01445 0.00017 0.03397 -0.01445 0.00017 0.02158 -0.02120 0.03334 43.83216 -23.22379 6.97662 -16.24534 0.75300 38.19363 -16.24888 0.75450 6.97405 -23.82834 10.77253 15.64040 -8.28683 2.48943 -5.79674 0.26869 13.62844 -5.79800 0.26923 2.48852 -8.50254 3.84391 14.62083 -7.74662 2.32715 -5.41886 0.25117 12.74002 -5.42004 0.25168 2.32629 -7.94828 3.59333 1 2 3 4 5 6 7 8 9 10 11 -0.156560 0.025036 -0.160158 0.031924 0.004152 -0.196334 0.031936 0.004154 -0.160115 0.017444 -0.234031 -0.172321 -0.025274 -0.168019 0.016706 0.000918 -0.205932 0.016717 0.000917 -0.167977 -0.059050 -0.207206 0.328880 0.000238 0.328177 -0.048630 -0.005070 0.402266 -0.048653 -0.005071 0.328092 0.041606 0.441237 1 2 3 4 5 6 7 8 9 10 11 0.000000 -0.000001 0.002554 0.004443 -0.002241 0.000001 -0.004445 0.002241 -0.002554 0.000000 0.000000 0.000013 -0.000001 0.000015 -0.000003 -0.000000 -0.000006 -0.000001 -0.000000 -0.000002 -0.000018 -0.000044 0.000007 0.000000 -0.000000 0.000001 -0.000000 -0.000003 -0.000000 -0.000000 -0.000010 -0.000000 0.000001 -0.0 1.0 -0.0 1.0 0.0 -0.0 0.0 0.0 1.0 -0.1723 -0.1566 0.3289 -23.124 -21.009 44.133 -8.251 -7.496 15.748 -7.713 -7.008 14.721 1 C 13 0.0 1.0 -0.0 0.0 0.0 1.0 1.0 -0.0 -0.0 -0.0253 2.0E-4 0.025 -13.485 0.127 13.358 -4.812 0.045 4.767 -4.498 0.042 4.456 2 H 1 -0.2841 0.9588 0.0 0.9588 0.2841 -0.0 0.0 -0.0 1.0 -0.1688 -0.1594 0.3282 -6.509 -6.148 12.657 -2.323 -2.194 4.516 -2.171 -2.051 4.222 3 N 14 0.0 -0.0 1.0 -0.2612 0.9653 0.0 0.9653 0.2612 -0.0 -0.0486 0.0155 0.0331 -6.526 2.08 4.445 -2.329 0.742 1.586 -2.177 0.694 1.483 4 C 13 0.0 0.0 1.0 0.4555 0.8903 -0.0 0.8903 -0.4555 -0.0 -0.0051 -2.0E-4 0.0053 -2.705 -0.122 2.827 -0.965 -0.044 1.009 -0.902 -0.041 0.943 5 H 1 -1.0E-4 1.0 0.0 1.0 1.0E-4 0.0 -0.0 -0.0 1.0 -0.2059 -0.1963 0.4023 -27.634 -26.346 53.98 -9.861 -9.401 19.261 -9.218 -8.788 18.006 6 C 13 0.0 0.0 1.0 0.2613 0.9653 -0.0 0.9653 -0.2613 -0.0 -0.0487 0.0155 0.0331 -6.529 2.082 4.447 -2.33 0.743 1.587 -2.178 0.694 1.483 7 C 13 0.0 0.0 1.0 -0.4552 0.8904 -0.0 0.8904 0.4552 -0.0 -0.0051 -2.0E-4 0.0053 -2.705 -0.122 2.828 -0.965 -0.044 1.009 -0.902 -0.041 0.943 8 H 1 0.2841 0.9588 0.0 0.9588 -0.2841 -0.0 -0.0 -0.0 1.0 -0.1687 -0.1594 0.3281 -6.508 -6.146 12.654 -2.322 -2.193 4.515 -2.171 -2.05 4.221 9 N 14 -0.0 1.0 0.0 1.0 0.0 7.0E-4 -7.0E-4 -0.0 1.0 -0.059 0.0174 0.0416 -7.924 2.341 5.583 -2.827 0.835 1.992 -2.643 0.781 1.862 10 C 13 PT294.600S 2024-04-18T10:30:25.000 -14.43104 -14.43103 -14.42749 -10.33509 -10.32306 -10.32304 -10.31547 -10.26538 -1.07181 -0.98792 -0.97024 -0.87359 -0.75354 -0.73081 -0.63651 -0.57914 -0.54520 -0.51501 -0.48989 -0.48143 -0.44632 -0.43049 -0.40875 -0.38915 -0.37826 -0.34740 -0.32225 -0.15808 0.05290 0.11697 0.12325 0.14517 0.15051 0.15111 0.16126 0.18429 0.19724 0.19897 0.20947 0.21644 0.23800 0.25485 0.26669 0.28321 0.28631 0.32696 0.32959 0.34393 0.38333 0.39940 0.43441 0.52191 0.58136 0.64587 0.67458 0.67781 0.69396 0.72400 0.74817 0.75174 0.81134 0.83547 0.83572 0.83671 0.88230 0.89039 0.93076 0.93093 0.94830 0.95574 0.98207 0.98992 1.00638 1.01497 1.03629 1.03693 1.04949 1.07961 1.10719 1.17331 1.17804 1.21218 1.21974 1.28143 1.34011 1.36455 1.40690 1.41706 1.47330 1.51106 1.54988 1.55315 1.58497 1.63842 1.65029 1.69640 1.78304 1.83597 1.87898 1.92600 1.92610 1.92663 1.96799 2.03178 2.05923 2.08705 2.09529 2.15150 2.19523 2.20548 2.24525 2.33143 2.33370 2.33819 2.44743 2.46714 2.47474 2.51334 2.54254 2.58099 2.61863 2.63204 2.67125 2.73706 2.79145 2.80386 2.82070 2.84261 2.91857 2.99939 3.06624 3.10459 3.28980 3.32053 3.36458 3.37362 3.52377 3.54716 3.95224 -14.42848 -14.42847 -14.42367 -10.33083 -10.32378 -10.32377 -10.31561 -10.26157 -1.06447 -0.98132 -0.96332 -0.86555 -0.73976 -0.72975 -0.63235 -0.57566 -0.54058 -0.49524 -0.48560 -0.48049 -0.43879 -0.41040 -0.40561 -0.37332 -0.36906 -0.31771 -0.31566 0.05458 0.05481 0.11752 0.12600 0.15117 0.15164 0.16250 0.17229 0.18414 0.19763 0.19928 0.21053 0.22506 0.24049 0.26702 0.28575 0.28612 0.28644 0.32733 0.33044 0.35211 0.38419 0.40379 0.44032 0.52574 0.58700 0.64847 0.68161 0.68257 0.69771 0.72844 0.74633 0.76330 0.81966 0.83553 0.83982 0.84238 0.88525 0.89192 0.93262 0.93297 0.95178 0.95631 0.98489 0.99140 1.01945 1.02551 1.04032 1.04687 1.05564 1.08208 1.10992 1.17811 1.17923 1.21715 1.22127 1.28576 1.35147 1.36641 1.41637 1.42094 1.48557 1.51449 1.55488 1.55997 1.59339 1.64664 1.65616 1.69965 1.78816 1.84017 1.88055 1.92992 1.93162 1.93807 1.97035 2.03588 2.07021 2.09284 2.10463 2.15634 2.20210 2.20599 2.25142 2.33572 2.34282 2.35179 2.45139 2.47489 2.48035 2.51677 2.54769 2.58238 2.61817 2.63524 2.67652 2.74489 2.79653 2.80618 2.82512 2.85469 2.92960 3.00238 3.06996 3.10816 3.29310 3.32449 3.36601 3.37546 3.52419 3.55083 3.95431 2-A. -10.1892 0.0001 -0.0000 10.1892 -72.2908 -53.3457 -49.5977 -0.0001 -0.0005 -0.0000 -13.8794 5.0657 8.8137 -0.0001 -0.0005 -0.0000 -123.5772 0.0001 0.0000 -16.8037 0.0003 -0.0014 -2.3168 0.0001 0.0003 -0.0001 -1240.1460 -297.6576 -54.1356 -0.0009 -0.0072 0.0002 0.0001 -0.0004 -0.0000 -184.4059 -173.4722 -60.8276 0.0002 -0.0003 -0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-DALTON-N03 MUMA 2024-04-18T00:00:00.000 0 continue calc -1 2 Version=ES64L-G16RevC.01 State=2-A HF=-356.5339888 S2=0.764433 S2-1=0. S2A=0.750147 RMSD=9.689e-09 Dipole=-4.0087233,0.0000399,-0.0000071 Quadrupole=-10.3189816,3.7662435,6.5527381,-0.0000709,-0.0004051,-0.0000303 PG=C01 [X(C5H3N3)] 0 -2.115203 0.000001 0.000025 0 -3.198056 0.000032 0.00005 0 -0.052452 -1.19595 -0.000025 0 -1.390765 1.185298 -0.000001 0 -1.883862 2.152099 0.00003 0 0.529317 -0.000012 -0.00007 0 -1.390794 -1.18529 0.000023 0 -1.883872 -2.1521 0.000011 0 -0.052443 1.195954 -0.000009 0 1.98496 -0.000003 -0.000006 0 3.142137 -0.000003 0.000047