Gaussian 16 GINC-DALTON-N01 MUMA Title Card Required ES64L-G16RevC.01 3-Aug-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 36 36 C1[X(C8H4N2)] C1[X(C8H4N2)] RwB97XD Gen FOpt #p optfreq wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 124.09899999999999 0 1 AuxInfo=1/0/N:1;2;3;4;7;9;11;13;8;14;5;6;10;12/rA:14nC0C0C0C0H0H0C0N0C0H0C0H0C0N0/rB:;;;;;;;;;;;;;/rC:2.3112,.6957,0;1.1113,1.4008,0;-.0971,.7051,0;1.1113,-1.4008,0;3.2488,1.2403,0;1.1055,2.4848,0;-1.3331,1.433,0;-2.3298,2.0253,0;-.097,-.7052,0;-1.018,-1.2498,0;2.3112,-.6956,0;3.24,-1.2268,0;1.1031,-2.9408,0;1.097,-4.0874,0; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-2032907.inp" -scrdir="/home/shared/scratch/" chk=benzyl_13-CN2_R.chk nprocshared=20 mem=40GB #p opt freq wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultraf 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=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=1/1 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=21,74=-58,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 4 7 9 11 13 2 5 11 3 6 7 9 9 11 13 8 10 12 14 1.3917 1.0843 1.3913 1.3943 1.084 1.4344 1.4103 1.3943 1.3917 1.54 1.1594 1.07 1.07 1.1466 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 5 1 1 3 2 2 7 9 9 11 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 11 11 11 5 11 11 3 6 6 7 9 9 11 13 13 4 10 10 4 12 12 119.4083 120.4425 120.1492 119.6277 120.7501 119.6222 119.5759 119.9296 120.4945 119.6272 119.6223 120.7504 119.93 120.5991 119.4709 120.443 119.7633 119.7937 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 A19 A20 A21 A22 3 4 3 4 7 13 7 13 8 14 8 14 6 10 6 10 -1 -1 -2 -2 179.7739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 179.9992 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 5 5 11 11 2 2 5 5 1 1 6 6 2 2 7 7 11 11 13 13 9 9 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 11 11 11 11 3 3 3 3 9 9 9 9 9 9 9 9 11 11 11 11 3 6 3 6 4 12 4 12 7 9 7 9 4 10 4 10 3 10 3 10 1 12 1 12 -179.9997 0.0002 0.0001 -179.9999 0.0 -180.0 179.9999 -0.0001 179.9996 -0.0002 -0.0004 179.9998 0.0 -180.0 -179.9997 0.0003 0.0001 -179.9999 179.9996 -0.0004 -0.0002 179.9998 -179.9997 0.0003 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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= 4.29D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Berny optimization. local minimum Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02029 0.02075 0.02079 0.02179 0.02180 0.02181 0.02198 0.02200 0.02202 0.04874 0.05036 0.05044 0.08592 0.15068 0.15922 0.16007 0.16047 0.20115 0.22123 0.23604 0.24701 0.25860 0.30757 0.35482 0.35512 0.37226 0.37436 0.40000 0.41034 0.42224 0.45463 0.46776 0.46928 0.49341 1.28158 1.34615 -6.70373855e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.62581 2.04824 2.62577 2.64642 2.04917 2.71386 2.63690 2.63713 2.64654 2.71404 2.19131 2.04840 2.04912 2.19137 2.09180 2.09931 2.09207 2.08730 2.10389 2.09200 2.08849 2.11319 2.08151 2.11313 2.08133 2.08872 2.06618 2.10849 2.10852 2.08726 2.10412 2.09181 3.13888 3.14435 3.14159 3.14159 -3.14159 -0.00000 0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00002 -0.00000 0.00004 0.00002 -0.00000 0.00000 0.00004 -0.00005 -0.00003 -0.00008 -0.00000 0.00001 0.00002 -0.00009 0.00002 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -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 0.00005 -0.00001 0.00000 -0.00000 0.00006 0.00003 0.00002 -0.00006 0.00000 -0.00000 -0.00001 0.00002 -0.00005 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00024 0.00003 -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 0.00006 -0.00001 0.00002 0.00007 -0.00000 0.00001 0.00004 -0.00015 -0.00010 -0.00017 -0.00001 0.00003 0.00005 -0.00009 0.00013 0.00000 -0.00014 -0.00009 0.00014 -0.00005 -0.00001 0.00004 -0.00003 0.00008 0.00009 -0.00017 -0.00003 0.00006 -0.00003 0.00000 -0.00005 0.00005 -0.00003 0.00024 -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 0.00006 -0.00001 0.00007 0.00005 -0.00000 0.00000 0.00010 -0.00012 -0.00008 -0.00022 -0.00000 0.00003 0.00004 -0.00007 0.00009 0.00002 -0.00010 -0.00006 0.00011 -0.00005 -0.00000 0.00003 -0.00002 0.00010 0.00005 -0.00015 -0.00005 0.00005 -0.00001 -0.00003 -0.00004 0.00007 -0.00027 0.00027 -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 2.62587 2.04824 2.62584 2.64647 2.04917 2.71387 2.63699 2.63700 2.64645 2.71382 2.19130 2.04844 2.04917 2.19130 2.09189 2.09933 2.09197 2.08723 2.10400 2.09195 2.08849 2.11322 2.08148 2.11324 2.08138 2.08857 2.06613 2.10854 2.10851 2.08722 2.10408 2.09188 3.13861 3.14462 3.14159 3.14159 -3.14159 -0.00000 0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000022 0.000784 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.764817e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 4 7 9 11 13 2 5 11 3 6 7 9 9 11 13 8 10 12 14 1.3895 1.0839 1.3895 1.4004 1.0844 1.4361 1.3954 1.3955 1.4005 1.4362 1.1596 1.084 1.0843 1.1596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 5 1 1 3 2 2 7 9 9 11 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 11 11 11 5 11 11 3 6 6 7 9 9 11 13 13 4 10 10 4 12 12 119.8515 120.2817 119.8668 119.5933 120.5439 119.8628 119.6616 121.0769 119.2615 121.0737 119.2515 119.6748 118.3834 120.8075 120.8091 119.591 120.5572 119.8517 -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 A19 A20 A21 3 4 3 7 13 7 8 14 8 6 10 6 -1 -1 -2 179.8445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1579 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 5 5 11 11 2 2 5 5 1 1 6 6 2 2 7 7 11 11 13 13 9 9 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 2 2 2 2 11 11 11 11 3 3 3 3 9 9 9 9 9 9 9 9 11 11 11 3 6 3 6 4 12 4 12 7 9 7 9 4 10 4 10 3 10 3 10 1 12 1 -180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 -180.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 -180.0 180.0 -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|-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 (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 -0.0062724647 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:2.3112,.6957,0;1.1113,1.4008,0;-.0971,.7051,0;1.1113,-1.4008,0;3.2488,1.2403,0;1.1055,2.4848,0;-1.3331,1.433,0;-2.3298,2.0253,0;-.097,-.7051,0;-1.018,-1.2498,0;2.3112,-.6956,0;3.24,-1.2268,0;1.1031,-2.9408,0;1.097,-4.0874,0; 0.000000 1.391731 0.000000 2.408240 1.394305 0.000000 2.415539 2.801620 2.427995 0.000000 1.084289 2.143493 3.388348 3.397634 0.000000 2.157491 1.084023 2.147873 3.885631 2.478438 0.000000 3.718076 2.444572 1.434411 3.742405 4.585885 2.655698 0.000000 4.827665 3.497289 2.593824 4.855866 5.633520 3.465854 1.159418 0.000000 2.785987 2.427987 1.410273 1.394309 3.870276 3.409088 2.469712 3.527102 0.000000 3.855967 3.399980 2.161020 2.134709 4.940253 4.296132 2.701261 3.528033 1.070000 0.000000 1.391305 2.415535 2.785987 1.391727 2.150997 3.401328 4.220384 5.379777 2.408234 3.375020 0.000000 2.135102 3.381691 3.855966 2.135803 2.467076 4.281640 5.290348 6.449725 3.377595 4.258127 1.070000 0.000000 3.831877 4.341606 3.838361 1.540000 4.699487 5.425605 5.006486 6.037093 2.537395 2.712655 2.549549 2.739403 0.000000 4.934756 5.488200 4.938993 2.686600 5.745788 6.572194 6.031544 7.007642 3.586784 3.539041 3.602532 3.574317 1.146600 0.000000 C8H4N2 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:.0652,2.0382,0;1.2585,1.322,0;1.2258,-.0719,0;-1.2016,-.0184,0;.0948,3.1221,0;2.2132,1.8356,0;2.4564,-.809,0;3.4533,-1.4008,0;-.0126,-.7467,0;-.0502,-1.816,0;-1.1565,1.3725,0;-2.0673,1.934,0;-2.5499,-.7625,0;-3.5538,-1.3165,0; 2.7042724 0.8804563 0.6642047 -14.47725 -14.47716 -10.36960 -10.36914 -10.36582 -10.35941 -10.34217 -10.33331 -10.33211 -10.32115 -1.03532 -1.03099 -0.99406 -0.90219 -0.88267 -0.76170 -0.74838 -0.68340 -0.60166 -0.59266 -0.58028 -0.53557 -0.51349 -0.48837 -0.48519 -0.47422 -0.46908 -0.46452 -0.44377 -0.44031 -0.43587 -0.35691 -0.35227 0.00167 0.01932 0.08500 0.10036 0.11272 0.11301 0.12944 0.16210 0.16899 0.17243 0.17743 0.17891 0.18478 0.19095 0.20795 0.24931 0.25111 0.26420 0.28471 0.30414 0.32006 0.36974 0.37206 0.40381 0.46531 0.52302 0.57375 0.59113 0.61403 0.64710 0.65903 0.66030 0.66681 0.68453 0.68785 0.69797 0.71643 0.72895 0.73936 0.74571 0.76817 0.77714 0.84832 0.84842 0.85793 0.86089 0.88804 0.89227 0.90051 0.91322 0.92042 0.95365 0.97280 0.97569 0.98835 0.99155 1.00649 1.03570 1.03953 1.07475 1.11679 1.19158 1.20891 1.23743 1.23873 1.28266 1.29220 1.29741 1.36831 1.40493 1.40790 1.44302 1.45343 1.46843 1.51495 1.57503 1.58007 1.58851 1.60150 1.61495 1.70737 1.79895 1.81415 1.84134 1.85270 1.86303 1.88834 1.92038 1.96081 1.98929 2.00039 2.01103 2.02629 2.03062 2.05118 2.06883 2.08995 2.11283 2.11442 2.15116 2.18249 2.18871 2.22011 2.35259 2.35510 2.43740 2.47380 2.47456 2.53012 2.54003 2.55811 2.57793 2.59173 2.62037 2.64968 2.70799 2.71573 2.72742 2.73367 2.82798 2.88419 2.90734 2.91803 3.03662 3.06468 3.12431 3.17096 3.26761 3.33045 3.34108 3.38112 3.44167 3.54310 3.58825 3.97716 1-A. 0.0289 6.2186 0.0000 6.2186 -91.6610 -52.0630 -57.8009 0.8101 -0.0001 -0.0000 -24.4860 15.1120 9.3741 0.8101 -0.0001 -0.0000 6.0397 36.5064 -0.0000 -1.5661 85.3067 0.0004 -0.0778 -0.1376 0.0001 0.0003 -2228.7010 -501.9018 -59.1465 3.0032 -0.0041 6.2193 -0.0009 -0.0019 -0.0009 -447.9652 -275.3823 -109.1074 -0.0007 -0.0009 0.2277 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:2.3199,.6832,0;1.1201,1.3841,0;-.0913,.6814,0;1.1017,-1.3977,0;3.2599,1.2228,0;1.1153,2.4684,0;-1.3322,1.4043,0;-2.3326,1.9907,0;-.1147,-.7138,0;-1.0549,-1.2533,0;2.3197,-.7063,0;3.2533,-1.2577,0;1.0994,-2.8339,0;1.1007,-3.9935,0; 0.000000 1.389520 0.000000 2.411202 1.400423 0.000000 2.411210 2.781793 2.397058 0.000000 1.083883 2.145899 3.394668 3.394792 0.000000 2.153627 1.084376 2.156233 3.866122 2.480113 0.000000 3.722619 2.452380 1.436114 3.711480 4.595712 2.668839 0.000000 4.832730 3.505569 2.595700 4.824489 5.644985 3.480834 1.159589 0.000000 2.806936 2.434273 1.395386 1.395507 3.890819 3.411658 2.443063 3.497609 0.000000 3.890905 3.418479 2.161347 2.161471 4.974788 4.308211 2.671969 3.486505 1.083969 0.000000 1.389499 2.410110 2.781820 1.400486 2.146042 3.395500 4.217921 5.377492 2.434394 3.418615 0.000000 2.153726 3.395567 3.866120 2.156150 2.480546 4.295988 5.302232 6.461813 3.411692 4.308247 1.084350 0.000000 3.722824 4.217989 3.711464 1.436207 4.596134 5.302327 4.886184 5.920739 2.443122 2.671969 2.452679 2.669019 0.000000 4.833003 5.377597 4.824482 2.595830 5.645526 6.461945 5.920748 6.899150 3.497682 3.486497 3.505929 3.481122 1.159625 0.000000 C8H4N2 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; 2.7200650 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. 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 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 1.13710069e-02 2.44657553e+00 7.84730209e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 1 1 6 7 6 1 6 1 6 7 -0.003273283 0.000350601 -0.000000103 0.003809564 0.001837484 0.000000071 0.003658359 -0.014547638 0.000000538 -0.007017308 -0.038432573 0.000000831 0.000213324 -0.001231610 -0.000000122 0.000869095 0.000379419 0.000000146 -0.000824552 -0.002946684 -0.000001285 -0.000275657 0.000459521 0.000000566 0.001147731 0.004919551 -0.000000065 -0.010184547 -0.003710459 0.000000116 0.001788142 0.002200845 -0.000000078 0.009478458 -0.005272167 0.000000046 0.000702941 0.085552733 -0.000000915 -0.000092267 -0.029559022 0.000000253 0.085552733 0.015625345 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) Closed 1 1 1 -416.598752419700 -416.598771307109 -0.000018887409 -416.598772498135 -0.000001191026 -416.598772555935 -0.000000057800 -416.598772594449 -0.000000038514 -416.598772596776 -0.000000002327 -416.598772597147 -0.000000000372 -416.598772597164 -0.000000000016 -416.598772597 8 4.136980107762e+02 -1.783507125955e+03 5.444242338600e+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. (Enter /home/support/apps/apps/gaussian/g16/l716.exe) PT1818S Thu Aug 3 23:57:50 2023 Mulliken charges: 1 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 -0.150735 -0.088186 0.002835 -0.003155 0.194961 0.207227 0.363647 -0.583948 -0.078958 0.217082 -0.090093 0.203944 0.380796 -0.575416 -0.00000 -14.47688 -14.47686 -10.36529 -10.36527 -10.35875 -10.35872 -10.34293 -10.33479 -10.33478 -10.32121 -1.03379 -1.02906 -0.99458 -0.90565 -0.88707 -0.76341 -0.75864 -0.68798 -0.60131 -0.59318 -0.58154 -0.53810 -0.51700 -0.48747 -0.48510 -0.47637 -0.47006 -0.46567 -0.43717 -0.43618 -0.43609 -0.35605 -0.35111 -0.00190 0.01688 0.08412 0.09999 0.11251 0.11693 0.13061 0.16561 0.16876 0.17329 0.17796 0.17943 0.18566 0.19448 0.20882 0.25283 0.26071 0.26221 0.29577 0.32064 0.32194 0.36926 0.36959 0.40702 0.48015 0.51703 0.56977 0.59094 0.61084 0.64370 0.65773 0.66046 0.66497 0.68937 0.69232 0.69803 0.72329 0.72936 0.73961 0.75872 0.77472 0.77586 0.84250 0.85013 0.86432 0.86496 0.88344 0.88743 0.89762 0.90850 0.91754 0.95172 0.96862 0.97512 0.99102 0.99428 1.00399 1.03715 1.05313 1.08608 1.11454 1.19866 1.21285 1.24433 1.25061 1.27573 1.28947 1.29996 1.36819 1.39989 1.42585 1.43790 1.44930 1.46543 1.50795 1.57940 1.58567 1.59073 1.60628 1.61667 1.71160 1.79269 1.83688 1.85646 1.86090 1.86236 1.89663 1.94163 1.97479 1.97804 1.99535 2.00975 2.01835 2.03291 2.05572 2.07423 2.08693 2.11277 2.15294 2.15344 2.19792 2.19895 2.24091 2.35429 2.35575 2.45390 2.46673 2.47061 2.52297 2.54067 2.55318 2.57072 2.58191 2.62297 2.64183 2.71058 2.72881 2.73049 2.73680 2.86230 2.88833 2.90829 2.93351 3.04207 3.06607 3.15469 3.17248 3.26513 3.33209 3.35793 3.38419 3.45646 3.54147 3.58371 3.98132 1-A. Mulliken charges: 1 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 -0.149253 -0.086077 0.004986 0.004879 0.194664 0.208573 0.361274 -0.586485 -0.073959 0.224047 -0.086042 0.208568 0.361304 -0.586480 -0.00000 1.65696336e-04 2.47117616e+00 6.20216612e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 6.2811 0.0000 6.2811 -91.3306 -51.7711 -57.7217 0.0009 -0.0001 0.0000 -24.3894 15.1700 9.2194 0.0009 -0.0001 0.0000 0.0092 36.2270 -0.0000 0.0022 84.3718 0.0002 0.0010 -0.0641 0.0001 0.0002 -2154.5068 -497.9794 -59.0178 -0.0046 -0.0031 0.0111 -0.0004 -0.0017 -0.0007 -436.2206 -267.7144 -108.6976 -0.0004 -0.0008 -0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -416.5987726 9.684E-9 2.667E-5 3.9943118,-10.8487338,6.8544219,12.6956674,-0.0000383,0.0000428 C01 [X(C8H4N2)] 2.1433737 1.2299028 -0.0000062 0.000003581 0.000028873 -0.000000000 0.000016011 0.000039905 -0.000000001 0.000004110 0.000036058 -0.000000002 -0.000041119 0.000008412 0.000000006 0.000005715 -0.000014607 0.000000000 -0.000013080 -0.000001070 -0.000000005 -0.000019198 -0.000019525 0.000000002 0.000009853 0.000007895 -0.000000005 0.000036525 -0.000069489 -0.000000003 -0.000009593 -0.000010443 -0.000000000 -0.000026154 -0.000080572 0.000000000 0.000020226 -0.000001336 0.000000001 0.000005866 -0.000016179 0.000000002 0.000007257 0.000092077 0.000000005 124.09899999999999 AuxInfo=1/0/N:1;2;3;4;7;9;11;13;8;14;5;6;10;12/rA:14nC0C0C0C0H0H0C0N0C0H0C0H0C0N0/rB:;;;;;;;;;;;;;/rC:2.3199,.6832,0;1.1201,1.3841,0;-.0913,.6814,0;1.1017,-1.3977,0;3.2599,1.2228,0;1.1153,2.4684,0;-1.3322,1.4043,0;-2.3326,1.9907,0;-.1147,-.7138,0;-1.0549,-1.2533,0;2.3197,-.7063,0;3.2533,-1.2577,0;1.0994,-2.8339,0;1.1007,-3.9935,0; Gaussian 16 GINC-DALTON-N01 MUMA Title Card Required ES64L-G16RevC.01 36 C1[X(C8H4N2)] RwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq 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:2.3199,.6832,0;1.1201,1.3841,0;-.0913,.6814,0;1.1017,-1.3977,0;3.2599,1.2228,0;1.1153,2.4684,0;-1.3322,1.4043,0;-2.3326,1.9907,0;-.1147,-.7138,0;-1.0549,-1.2533,0;2.3197,-.7063,0;3.2533,-1.2577,0;1.0994,-2.8339,0;1.1007,-3.9935,0; Title Card Required Redundant internal coordinates found in file. (old form). 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 4.5500000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Structure from the checkpoint file: "benzyl_13-CN2_R.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 4 7 9 11 13 2 5 11 3 6 7 9 9 11 13 8 10 12 14 1.3895 1.0839 1.3895 1.4004 1.0844 1.4361 1.3954 1.3955 1.4005 1.4362 1.1596 1.084 1.0843 1.1596 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 5 1 1 3 2 2 7 9 9 11 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 11 11 11 5 11 11 3 6 6 7 9 9 11 13 13 4 10 10 4 12 12 119.8515 120.2817 119.8668 119.5933 120.5439 119.8628 119.6616 121.0769 119.2615 121.0737 119.2515 119.6748 118.3834 120.8075 120.8091 119.591 120.5572 119.8517 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 A19 A20 A21 A22 3 4 3 4 7 13 7 13 8 14 8 14 6 10 6 10 -1 -1 -2 -2 179.8445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1579 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 5 5 11 11 2 2 5 5 1 1 6 6 2 2 7 7 11 11 13 13 9 9 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 11 11 11 11 3 3 3 3 9 9 9 9 9 9 9 9 11 11 11 11 3 6 3 6 4 12 4 12 7 9 7 9 4 10 4 10 3 10 3 10 1 12 1 12 -180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 -180.0 0.0 180.0 -180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 -180.0 180.0 0.0 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|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. 0.01674 0.01690 0.01878 0.02397 0.02471 0.02656 0.02875 0.02889 0.02924 0.06446 0.06535 0.08081 0.08100 0.11180 0.11959 0.12266 0.12646 0.15753 0.16196 0.19251 0.19512 0.19599 0.29056 0.35641 0.36486 0.37172 0.37264 0.37286 0.37439 0.43819 0.44231 0.48395 0.49241 0.52991 1.26850 1.27066 Angle between quadratic step and forces= 44.01 degrees. 1 2 0.00019495 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.62581 2.04824 2.62577 2.64642 2.04917 2.71386 2.63690 2.63713 2.64654 2.71404 2.19131 2.04840 2.04912 2.19137 2.09180 2.09931 2.09207 2.08730 2.10389 2.09200 2.08849 2.11319 2.08151 2.11313 2.08133 2.08872 2.06618 2.10849 2.10852 2.08726 2.10412 2.09181 3.13888 3.14435 3.14159 3.14159 -3.14159 -0.00000 0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 0.00002 -0.00000 0.00004 0.00002 -0.00000 0.00000 0.00004 -0.00005 -0.00003 -0.00008 -0.00000 0.00001 0.00002 -0.00009 0.00002 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -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 0.00000 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 0.00004 -0.00000 0.00008 0.00006 -0.00001 0.00000 0.00010 -0.00013 -0.00006 -0.00017 -0.00000 0.00003 0.00004 -0.00007 0.00013 0.00001 -0.00014 -0.00007 0.00015 -0.00008 -0.00001 0.00005 -0.00004 0.00010 0.00014 -0.00024 -0.00006 0.00005 0.00002 -0.00003 -0.00008 0.00011 -0.00029 0.00025 -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 0.00004 -0.00000 0.00008 0.00006 -0.00001 0.00000 0.00010 -0.00013 -0.00006 -0.00017 -0.00000 0.00003 0.00004 -0.00007 0.00013 0.00001 -0.00014 -0.00007 0.00015 -0.00008 -0.00001 0.00005 -0.00004 0.00010 0.00014 -0.00024 -0.00006 0.00005 0.00002 -0.00003 -0.00008 0.00011 -0.00029 0.00025 -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 2.62585 2.04824 2.62585 2.64648 2.04917 2.71387 2.63700 2.63700 2.64647 2.71387 2.19130 2.04844 2.04917 2.19130 2.09193 2.09932 2.09193 2.08723 2.10404 2.09192 2.08848 2.11324 2.08147 2.11324 2.08147 2.08848 2.06612 2.10854 2.10853 2.08723 2.10404 2.09192 3.13858 3.14459 3.14159 3.14159 -3.14159 -0.00000 0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000022 0.001038 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.938021e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 3 3 4 4 4 7 9 11 13 2 5 11 3 6 7 9 9 11 13 8 10 12 14 1.3895 1.0839 1.3895 1.4004 1.0844 1.4361 1.3954 1.3955 1.4005 1.4362 1.1596 1.084 1.0843 1.1596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 5 1 1 3 2 2 7 9 9 11 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 11 11 11 5 11 11 3 6 6 7 9 9 11 13 13 4 10 10 4 12 12 119.8515 120.2817 119.8668 119.5933 120.5439 119.8628 119.6616 121.0769 119.2615 121.0737 119.2515 119.6748 118.3834 120.8075 120.8091 119.591 120.5572 119.8517 -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 A19 A20 A21 3 4 3 7 13 7 8 14 8 6 10 6 -1 -1 -2 179.8445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1579 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 5 5 11 11 2 2 5 5 1 1 6 6 2 2 7 7 11 11 13 13 9 9 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 2 2 2 2 11 11 11 11 3 3 3 3 9 9 9 9 9 9 9 9 11 11 11 3 6 3 6 4 12 4 12 7 9 7 9 4 10 4 10 3 10 3 10 1 12 1 -180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 -180.0 0.0 180.0 -180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 -180.0 180.0 -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|-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 -0.0063262913 PCM SMD-Coulomb. Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0.000000 1.389520 0.000000 2.411202 1.400423 0.000000 2.411210 2.781793 2.397058 0.000000 1.083883 2.145899 3.394668 3.394792 0.000000 2.153627 1.084376 2.156233 3.866122 2.480113 0.000000 3.722619 2.452380 1.436114 3.711480 4.595712 2.668839 0.000000 4.832730 3.505569 2.595700 4.824489 5.644985 3.480834 1.159589 0.000000 2.806936 2.434273 1.395386 1.395507 3.890819 3.411658 2.443063 3.497609 0.000000 3.890905 3.418479 2.161347 2.161471 4.974788 4.308211 2.671969 3.486505 1.083969 0.000000 1.389499 2.410110 2.781820 1.400486 2.146042 3.395500 4.217921 5.377492 2.434394 3.418615 0.000000 2.153726 3.395567 3.866120 2.156150 2.480546 4.295988 5.302232 6.461813 3.411692 4.308247 1.084350 0.000000 3.722824 4.217989 3.711464 1.436207 4.596134 5.302327 4.886184 5.920739 2.443122 2.671969 2.452679 2.669019 0.000000 4.833003 5.377597 4.824482 2.595830 5.645526 6.461945 5.920748 6.899150 3.497682 3.486497 3.505929 3.481122 1.159625 0.000000 C8H4N2 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; 2.7200650 0.9103683 0.6820841 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 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 Closed 1 1 1 -416.598772597163 -416.598772597 1 4.136980089858e+02 -1.783507115670e+03 5.444242253654e+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. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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. 4215 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=224008027. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 5368709120 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.90D-15 2.22D-09 XBig12= 7.90D+01 5.06D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.90D-15 2.22D-09 XBig12= 1.20D+01 8.41D-01. 42 vectors produced by pass 2 Test12= 9.90D-15 2.22D-09 XBig12= 5.32D-01 1.50D-01. 42 vectors produced by pass 3 Test12= 9.90D-15 2.22D-09 XBig12= 6.81D-03 2.77D-02. 42 vectors produced by pass 4 Test12= 9.90D-15 2.22D-09 XBig12= 6.14D-05 1.49D-03. 42 vectors produced by pass 5 Test12= 9.90D-15 2.22D-09 XBig12= 5.41D-07 1.34D-04. 41 vectors produced by pass 6 Test12= 9.90D-15 2.22D-09 XBig12= 2.77D-09 8.07D-06. 17 vectors produced by pass 7 Test12= 9.90D-15 2.22D-09 XBig12= 1.13D-11 4.75D-07. 3 vectors produced by pass 8 Test12= 9.90D-15 2.22D-09 XBig12= 5.48D-14 5.55D-08. 2 vectors produced by pass 9 Test12= 9.90D-15 2.22D-09 XBig12= 2.69D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 315 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.485 0.005 140.002 0.000 0.000 46.206 151.075 0.003 114.142 0.000 0.000 43.743 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) PT1402S Thu Aug 3 23:59:03 2023 -14.47688 -14.47686 -10.36529 -10.36527 -10.35875 -10.35872 -10.34293 -10.33479 -10.33478 -10.32121 -1.03379 -1.02906 -0.99458 -0.90565 -0.88707 -0.76341 -0.75864 -0.68798 -0.60131 -0.59318 -0.58154 -0.53810 -0.51700 -0.48747 -0.48510 -0.47637 -0.47006 -0.46567 -0.43717 -0.43618 -0.43609 -0.35605 -0.35111 -0.00190 0.01688 0.08412 0.09999 0.11251 0.11693 0.13061 0.16561 0.16876 0.17329 0.17796 0.17943 0.18566 0.19448 0.20882 0.25283 0.26071 0.26221 0.29577 0.32064 0.32194 0.36926 0.36959 0.40702 0.48015 0.51703 0.56977 0.59094 0.61084 0.64370 0.65773 0.66046 0.66497 0.68937 0.69232 0.69803 0.72329 0.72936 0.73961 0.75872 0.77472 0.77586 0.84250 0.85013 0.86432 0.86496 0.88344 0.88743 0.89762 0.90850 0.91754 0.95172 0.96862 0.97512 0.99102 0.99428 1.00399 1.03715 1.05313 1.08608 1.11454 1.19866 1.21285 1.24433 1.25061 1.27573 1.28947 1.29996 1.36819 1.39989 1.42585 1.43790 1.44930 1.46543 1.50795 1.57940 1.58567 1.59073 1.60628 1.61667 1.71160 1.79269 1.83688 1.85646 1.86090 1.86236 1.89663 1.94163 1.97479 1.97804 1.99535 2.00975 2.01835 2.03291 2.05572 2.07423 2.08693 2.11277 2.15294 2.15344 2.19792 2.19895 2.24091 2.35429 2.35575 2.45390 2.46673 2.47061 2.52297 2.54067 2.55318 2.57072 2.58191 2.62297 2.64183 2.71058 2.72881 2.73049 2.73680 2.86230 2.88833 2.90829 2.93351 3.04207 3.06607 3.15469 3.17248 3.26513 3.33209 3.35793 3.38419 3.45646 3.54147 3.58371 3.98132 1-A. Mulliken charges: 1 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 -0.149253 -0.086077 0.004985 0.004879 0.194664 0.208573 0.361273 -0.586484 -0.073959 0.224047 -0.086042 0.208568 0.361304 -0.586480 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 11 13 14 C C C C C N C C C N 0.045411 0.122497 0.004985 0.004879 0.361273 -0.586484 0.150088 0.122526 0.361304 -0.586480 -0.00000 1.66185943e-04 2.47117509e+00 6.20217168e-06 1.94485244e+02 4.54779059e-03 1.40002403e+02 3.41405189e-04 2.42156899e-04 4.62060743e+01 -34.0798 -24.5338 -14.0965 -0.0008 0.0005 0.0011 118.2526 121.0031 158.0464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 118.2526 120.9924 157.9980 198.2383 386.5522 396.8250 463.4545 463.9600 535.0755 539.3199 612.9424 642.1765 695.2320 718.7797 833.6975 922.4909 944.0065 982.7242 1022.5303 1037.2334 1135.3247 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