Gaussian 16 GINC-NODE035 QSB14101 m-xylyl radical (2) ES64L-G16RevC.01 23-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP FOpt #pnosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) opt freq=noraman temperature=403.15 96.0856 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;10;14;7;8;9;11;12;13;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.7559,.1797,.0099;2.151,.1797,.0099;2.8486,1.3874,.0099;2.1509,2.5959,.0087;.7561,2.5958,.0082;.0585,1.3876,.0092;.2061,-.7727,.0103;2.7005,-.7729,.0112;-1.0411,1.3878,.009;-.0143,3.9293,.0069;-.941,3.8053,-.5134;-.2088,4.2299,1.0152;.5717,4.6793,-.4821;4.3886,1.3875,.0108;4.7457,1.867,-.8766;4.7447,1.9165,.87;4.7453,.3791,.0396; g16 Output=mXy_rad_d.log nprocshared=8 mem=32GB chk=mXy_rad_d #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/18=20,19=15,26=3,38=1,112=403150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,70=2101,71=1,72=12,74=-55/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2105,71=1,72=12,74=-55,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 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 m-xylyl radical (2) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 0 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 5 5 6 10 10 10 14 14 14 2 6 7 3 8 4 14 5 6 10 9 11 12 13 15 16 17 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.54 1.3948 1.3951 1.54 1.0996 1.07 1.07 1.07 1.07 1.07 1.07 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 6 1 1 3 2 2 4 3 4 4 6 1 1 5 5 5 5 11 11 12 3 3 3 15 15 16 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 6 7 7 3 8 8 4 14 14 5 6 10 10 5 9 9 11 12 13 12 13 13 15 16 17 16 17 17 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 120.0047 120.0113 119.984 120.0 120.008 119.992 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 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|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 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 6 6 7 7 2 2 7 7 1 1 8 8 2 14 2 2 2 4 4 4 3 3 4 4 10 10 4 4 4 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 14 14 14 14 14 14 5 5 6 6 6 6 10 10 10 10 10 10 3 8 3 8 5 9 5 9 4 14 4 14 5 5 15 16 17 15 16 17 6 10 1 9 1 9 11 12 13 11 12 13 0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0056 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9846 118.3956 -121.6044 -1.6044 -61.5857 58.4143 178.4143 0.0131 -179.9995 -0.0376 179.9881 179.975 0.0007 148.9665 -91.0335 28.9665 -31.0461 88.9539 -151.0461 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|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. Berny optimization. local minimum Step number 34 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00016 0.01260 0.01610 0.01628 0.01996 0.02151 0.02169 0.02201 0.02385 0.06239 0.06753 0.06828 0.07014 0.11704 0.12360 0.15183 0.15266 0.15984 0.16001 0.16034 0.16130 0.16294 0.18393 0.19114 0.21015 0.22321 0.23250 0.28533 0.31097 0.32271 0.33710 0.33780 0.35467 0.36188 0.37170 0.37214 0.37243 0.37278 0.38442 0.42340 0.42838 0.46039 0.46548 0.50698 -1.39934051e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.63162 2.63049 2.04785 2.64886 2.05117 2.60297 2.84807 2.60177 2.64983 2.84816 2.05125 2.06069 2.06475 2.06138 2.06434 2.06192 2.06054 2.10840 2.08723 2.08755 2.10533 2.09707 2.08078 2.01011 2.13444 2.13859 2.22704 2.01034 2.13936 2.13341 2.10515 2.09733 2.08071 1.93289 1.92949 1.93617 1.88754 1.89700 1.87910 1.93059 1.93559 1.93256 1.87845 1.88922 1.89580 -0.00190 3.14033 3.13866 -0.00229 -0.00225 3.13857 3.14038 -0.00199 0.00380 -3.12703 -3.13842 0.01393 -0.00190 3.12891 1.90384 -2.29648 -0.19054 -1.22621 0.85666 2.96260 -0.00196 3.12587 0.00400 -3.13682 -3.12388 0.01848 2.87507 -1.31634 0.76700 -0.28124 1.81053 -2.38931 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00004 0.00002 0.00006 0.00000 -0.00004 -0.00087 -0.00087 -0.00085 -0.00082 -0.00082 -0.00080 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00035 0.00036 0.00037 0.00036 0.00038 0.00038 -0.00003 0.00006 -0.00005 0.00000 -0.00004 -0.00006 -0.00004 0.00001 -0.00009 -0.00005 -0.00004 0.00004 0.00006 0.00002 0.00003 0.00004 0.00005 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00005 0.00005 0.00000 0.00010 -0.00006 -0.00002 0.00008 0.00002 -0.00002 0.00000 -0.00004 0.00009 -0.00009 0.00004 -0.00003 0.00002 0.00003 -0.00008 0.00002 0.00005 -0.00000 -0.00002 0.00014 0.00022 -0.00009 -0.00000 -0.00005 -0.00006 0.00018 0.00017 -0.00012 -0.00007 -0.00021 -0.00016 0.00003 -0.00002 0.00004 0.00007 0.00001 0.00010 0.00013 0.00007 0.00005 -0.00003 -0.00004 -0.00003 0.00004 0.00005 0.00015 0.00024 0.00027 0.00007 0.00015 0.00019 -0.00004 0.00006 -0.00004 0.00000 -0.00003 -0.00005 -0.00005 0.00001 -0.00008 -0.00005 -0.00004 0.00004 0.00006 0.00002 0.00003 0.00003 0.00005 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00007 -0.00001 0.00011 -0.00007 -0.00002 0.00009 0.00002 -0.00003 0.00001 -0.00004 0.00011 -0.00009 0.00004 -0.00004 0.00002 0.00002 -0.00007 0.00004 0.00005 -0.00002 -0.00001 0.00014 0.00021 -0.00009 -0.00002 -0.00006 -0.00007 0.00018 0.00017 -0.00013 -0.00003 -0.00019 -0.00010 0.00003 -0.00007 -0.00083 -0.00080 -0.00084 -0.00072 -0.00070 -0.00073 0.00005 -0.00002 -0.00004 -0.00003 0.00003 0.00004 0.00050 0.00060 0.00064 0.00043 0.00053 0.00057 2.63158 2.63055 2.04781 2.64886 2.05114 2.60292 2.84802 2.60178 2.64974 2.84811 2.05121 2.06072 2.06480 2.06139 2.06437 2.06195 2.06059 2.10840 2.08725 2.08754 2.10534 2.09708 2.08076 2.01005 2.13450 2.13858 2.22715 2.01026 2.13934 2.13350 2.10517 2.09730 2.08071 1.93286 1.92960 1.93607 1.88758 1.89696 1.87913 1.93061 1.93552 1.93260 1.87850 1.88920 1.89579 -0.00176 3.14054 3.13857 -0.00232 -0.00230 3.13850 3.14055 -0.00182 0.00367 -3.12706 -3.13861 0.01383 -0.00187 3.12884 1.90301 -2.29728 -0.19138 -1.22693 0.85596 2.96187 -0.00192 3.12585 0.00397 -3.13685 -3.12385 0.01852 2.87558 -1.31574 0.76764 -0.28081 1.81106 -2.38875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.001488 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.129741e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 5 5 6 10 10 10 14 14 14 2 6 7 3 8 4 14 5 6 10 9 11 12 13 15 16 17 1.3926 1.392 1.0837 1.4017 1.0854 1.3774 1.5071 1.3768 1.4022 1.5072 1.0855 1.0905 1.0926 1.0908 1.0924 1.0911 1.0904 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 6 1 1 3 2 2 4 3 4 4 6 1 1 5 5 5 5 11 11 12 3 3 3 15 15 16 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 6 7 7 3 8 8 4 14 14 5 6 10 10 5 9 9 11 12 13 12 13 13 15 16 17 16 17 17 120.8023 119.5896 119.608 120.6265 120.1534 119.22 115.1707 122.2942 122.5321 127.5999 115.1837 122.5762 122.2352 120.6162 120.1681 119.2156 110.7467 110.5518 110.9341 108.1478 108.6903 107.6648 110.6145 110.9012 110.7275 107.6275 108.2444 108.6211 -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|-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 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 6 6 7 7 2 2 7 7 1 1 8 8 2 14 2 2 2 4 4 4 3 3 4 4 10 10 4 4 4 6 6 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 14 14 14 14 14 14 5 5 6 6 6 6 10 10 10 10 10 3 8 3 8 5 9 5 9 4 14 4 14 5 5 15 16 17 15 16 17 6 10 1 9 1 9 11 12 13 11 12 -0.1089 179.9275 179.8321 -0.1315 -0.1287 179.8269 179.9303 -0.114 0.2179 -179.1657 -179.8182 0.7982 -0.1088 179.2732 109.0818 -131.5786 -10.917 -70.2565 49.0831 169.7447 -0.1126 179.099 0.2293 -179.7267 -178.9852 1.0587 164.7296 -75.4209 43.9459 -16.1139 103.7356 -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|-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) 7 8 9 11 12 13 15 16 17 1 2 3 4 5 6 10 14 6-311++G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 17 17 17 1.00e+00 60 F C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;10;14;7;8;9;11;12;13;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.7559,.1797,.0099;2.151,.1797,.0099;2.8486,1.3874,.0099;2.1509,2.5959,.0087;.7561,2.5958,.0082;.0585,1.3876,.0092;.2061,-.7727,.0103;2.7005,-.7729,.0112;-1.0411,1.3878,.009;-.0143,3.9293,.0069;-.941,3.8053,-.5134;-.2088,4.2299,1.0152;.5718,4.6793,-.4821;4.3886,1.3875,.0108;4.7457,1.867,-.8766;4.7447,1.9165,.87;4.7453,.3791,.0396; 0.000000 1.395160 0.000000 2.416205 1.394712 0.000000 2.790065 2.416260 1.395427 0.000000 2.416183 2.789946 2.416356 1.394825 0.000000 1.394829 2.416183 2.790080 2.416236 1.395138 0.000000 1.099610 2.165553 3.412986 3.889675 3.413102 2.165331 0.000000 2.165414 1.099655 2.165330 3.413316 3.889601 3.412938 2.494427 0.000000 2.165365 3.413128 3.889684 3.412999 2.165471 1.099604 2.494641 4.320704 0.000000 3.827934 4.329946 3.828454 2.542814 1.540000 2.542731 4.707144 5.429601 2.741115 0.000000 4.037172 4.793742 4.525584 3.360817 2.148263 2.667846 4.748502 5.873311 2.475365 1.070000 0.000000 4.283151 4.794110 4.293892 3.041537 2.148263 3.026840 5.119293 5.873610 3.127694 1.070000 1.747303 0.000000 4.530166 4.794019 4.032647 2.659877 2.148263 3.367440 5.486316 5.873727 3.698132 1.070000 1.747303 1.747303 0.000000 3.828241 2.542737 1.540000 2.543093 3.828178 4.330080 4.707369 2.741654 5.429684 5.083854 5.875771 5.497569 5.064243 0.000000 4.421744 3.219527 2.148263 2.836909 4.151048 4.794217 5.325638 3.455395 5.873783 5.262220 6.018929 5.805941 5.048408 1.070000 0.000000 4.434767 3.237827 2.148263 2.816235 4.136809 4.793875 5.345032 3.485505 5.873367 5.238705 6.148860 5.468963 5.184060 1.070000 1.747303 0.000000 3.994516 2.602089 2.148263 3.412598 4.563820 4.794173 4.683126 2.347111 5.873743 5.937849 6.661701 6.350007 6.015110 1.070000 1.747303 1.747303 0.000000 3.6737574 1.7576459 1.2063209 -10.54671 -10.52869 -10.52861 -0.97259 -0.88398 -0.85738 -0.78862 -0.77625 -0.67436 -0.65767 -0.56828 -0.54622 -0.50185 -0.49794 -0.48715 -0.47656 -0.46992 -0.44517 -0.43530 -0.42274 -0.39574 -0.31956 -0.31292 -0.29955 -0.00029 0.01007 0.01091 0.01359 0.01865 0.03016 0.03068 0.03575 0.04897 0.05406 0.06020 0.06928 0.07865 0.08376 0.09645 0.10646 0.11023 0.11757 0.12428 0.12584 0.13329 0.13486 0.13971 0.14554 0.15324 0.15511 0.15852 0.16172 0.16715 0.17453 0.17763 0.18134 0.18583 0.19179 0.19624 0.21072 0.21776 0.22122 0.22377 0.23325 0.23770 0.24705 0.25380 0.25998 0.26704 0.28247 0.28844 0.30186 0.30957 0.31829 0.32162 0.33599 0.34086 0.34432 0.36584 0.37337 0.39353 0.42199 0.42413 0.48415 0.48583 0.50402 0.52172 0.54075 0.55240 0.57348 0.57734 0.59971 0.60924 0.62091 0.62649 0.62882 0.63979 0.64515 0.67300 0.68706 0.69250 0.70017 0.70901 0.71745 0.72615 0.73623 0.74352 0.76018 0.77581 0.79305 0.82050 0.82925 0.84525 0.85641 0.89626 0.91657 0.92654 0.94580 0.95125 0.97649 0.98192 0.99934 1.00743 1.02733 1.05119 1.06188 1.09016 1.12717 1.15233 1.17922 1.23893 1.24213 1.39299 1.41247 1.43281 1.43855 1.46508 1.51189 1.51871 1.54853 1.55501 1.57687 1.57778 1.60266 1.61603 1.62487 1.63805 1.64585 1.66256 1.67469 1.70943 1.73322 1.74758 1.77370 1.78253 1.78539 1.84415 1.85810 1.87492 1.88595 1.94648 1.94887 1.95778 1.96292 1.98446 2.00833 2.04083 2.05141 2.07672 2.10735 2.18185 2.19991 2.22418 2.23772 2.26416 2.33117 2.36213 2.39399 2.41669 2.46569 2.50466 2.55440 2.56018 2.56319 2.58750 2.60698 2.61266 2.62874 2.65250 2.66128 2.67229 2.69402 2.72060 2.73237 2.74159 2.77075 2.79573 2.81708 2.82625 2.88726 2.89414 2.92317 2.96852 2.97728 3.00513 3.00778 3.10672 3.15011 3.19517 3.23368 3.26043 3.42662 3.43257 3.55877 3.64561 3.70311 3.88461 3.89427 3.90403 3.92075 3.96795 4.08606 4.14584 4.32178 4.34701 4.84627 23.57440 23.99105 23.99284 24.06416 24.09211 24.15257 24.16970 24.23453 -10.56142 -10.56117 -10.56008 -10.54819 -10.54637 -10.54616 -10.52837 -10.52831 -0.96490 -0.88116 -0.85022 -0.77842 -0.77411 -0.66178 -0.65221 -0.55968 -0.54042 -0.49990 -0.49192 -0.48738 -0.47405 -0.46662 -0.44272 -0.42045 -0.41932 -0.39049 -0.29978 -0.29713 -0.07175 0.00127 0.01145 0.01629 0.01821 0.01952 0.03160 0.03324 0.03885 0.05009 0.05434 0.05922 0.06691 0.07866 0.08371 0.09427 0.10536 0.10858 0.11448 0.12302 0.12596 0.13097 0.13531 0.14060 0.14117 0.15039 0.15320 0.15711 0.15980 0.16722 0.17287 0.17603 0.17923 0.18545 0.19184 0.19727 0.20767 0.21302 0.22043 0.22244 0.22834 0.23749 0.24964 0.25546 0.26117 0.26662 0.28386 0.28631 0.29564 0.31456 0.31754 0.32212 0.33619 0.33932 0.34201 0.36257 0.37446 0.39816 0.42416 0.42881 0.48395 0.48556 0.49155 0.51027 0.53887 0.54609 0.57422 0.57805 0.59764 0.60483 0.62209 0.62770 0.62953 0.64079 0.64576 0.67339 0.69088 0.69287 0.70287 0.71093 0.71813 0.72843 0.73837 0.74407 0.76022 0.77964 0.79521 0.82089 0.82733 0.84407 0.85651 0.89649 0.91511 0.92398 0.94118 0.95119 0.96465 0.98013 1.00051 1.00711 1.03663 1.04802 1.06608 1.08602 1.12652 1.15186 1.18262 1.23081 1.25961 1.39240 1.41496 1.43493 1.44340 1.46983 1.51593 1.51877 1.54828 1.56211 1.57856 1.59124 1.60301 1.61676 1.62734 1.63816 1.64670 1.66333 1.67672 1.70985 1.74034 1.74967 1.77540 1.78607 1.78972 1.84572 1.86017 1.87736 1.88679 1.94901 1.95078 1.96183 1.96671 1.98492 2.01223 2.04153 2.05524 2.07757 2.11252 2.18177 2.19963 2.22806 2.24132 2.26821 2.33386 2.36220 2.39694 2.41885 2.46741 2.50717 2.55443 2.56079 2.56384 2.59010 2.60686 2.61321 2.62957 2.65397 2.66182 2.67297 2.69535 2.72530 2.73331 2.74264 2.77111 2.79580 2.81998 2.82751 2.89027 2.89552 2.92461 2.96860 2.97901 3.00236 3.00750 3.12881 3.15004 3.19612 3.23600 3.26204 3.42927 3.43577 3.55931 3.65488 3.70764 3.88610 3.89464 3.90464 3.92119 3.96930 4.08614 4.14642 4.32010 4.34831 4.84845 23.57641 23.99118 23.99563 24.06701 24.09234 24.15477 24.16963 24.23544 -0.2291 -0.3376 0.0243 0.4088 -43.8571 -46.1503 -52.2272 -2.5200 -0.0051 0.0573 3.5545 1.2612 -4.8157 -2.5200 -0.0051 0.0573 -218.7269 -244.3772 -0.7794 -84.7775 -84.2652 -0.8913 -84.4345 -86.4830 -0.3469 -0.3362 -1485.2919 -1403.1834 -74.3551 -309.1931 -1.8479 -339.0158 -3.4251 -2.9738 0.7851 -506.0869 -280.7258 -254.2490 -2.7374 -3.1454 -108.4164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;10;14;7;8;9;11;12;13;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.7541,.1746,-.0443;2.1463,.1651,-.0118;2.868,1.3661,.0255;2.1012,2.5104,.0316;.7277,2.6014,.0035;.0492,1.375,-.0383;.2131,-.7638,-.0756;2.6853,-.7771,-.0156;-1.0359,1.3705,-.0667;.0011,3.9215,.0339;-1.0406,3.796,-.2632;.0191,4.3461,1.0405;.4718,4.641,-.6374;4.3746,1.4,.0429;4.7622,1.7663,-.9105;4.74,2.0662,.826;4.7811,.4031,.2162; 0.000000 1.392591 0.000000 2.427548 1.401716 0.000000 2.697441 2.346170 1.377435 0.000000 2.427352 2.819265 2.471257 1.376798 0.000000 1.391995 2.421211 2.819511 2.346238 1.402229 0.000000 1.083676 2.145699 3.405174 3.781117 3.405232 2.145360 0.000000 2.153148 1.085433 2.151378 3.339294 3.904674 3.403034 2.472929 0.000000 2.152799 3.403263 3.904958 3.339230 2.151823 1.085472 2.472896 4.296699 0.000000 3.822571 4.326055 3.840449 2.530160 1.507183 2.548023 4.691383 5.411467 2.755576 0.000000 4.047606 4.837682 4.611359 3.407437 2.150609 2.664537 4.732747 5.903944 2.433490 1.090468 0.000000 4.372433 4.807633 4.245772 2.953447 2.149797 3.161088 5.234003 5.871204 3.345653 1.092617 1.767807 0.000000 4.514437 4.819724 4.111717 2.764450 2.153222 3.347363 5.440119 5.885760 3.646287 1.090833 1.772401 1.762686 0.000000 3.823265 2.548259 1.507136 2.530137 3.839919 4.326266 4.691951 2.756271 5.411713 5.048363 5.929529 5.352139 5.118536 0.000000 4.398649 3.196008 2.150377 2.919219 4.220120 4.808926 5.271829 3.403376 5.872470 5.310790 6.181473 5.740924 5.171651 1.092401 0.000000 4.496986 3.323199 2.152988 2.791339 4.130551 4.819585 5.414315 3.607579 5.885734 5.150410 6.131375 5.246976 5.195069 1.091122 1.762325 0.000000 4.041860 2.655341 2.150269 3.414133 4.615987 4.837335 4.723697 2.416422 5.903629 5.938042 6.755239 6.237205 6.103968 1.090389 1.768646 1.771803 0.000000 3.6924850 1.7594226 1.2095007 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= 247 247 247 247 247 MxSgAt= 17 MxSgA2= 17. 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= 247 247 247 247 247 MxSgAt= 17 MxSgA2= 17. 1 0.7628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00855 0.03570 0.01843 0.51335 0.01722 0.03467 0.00130 0.00263 0.00260 0.02159 -0.00012 -0.00134 -0.00061 0.02021 -0.00115 -0.00108 0.00026 -9.60784 40.13260 20.71558 577.10636 19.36364 38.97174 5.79758 11.77501 11.63511 24.27036 -0.53360 -5.98149 -2.71260 22.71549 -5.12779 -4.82323 1.17646 -3.42832 14.32031 7.39183 205.92590 6.90943 13.90609 2.06872 4.20162 4.15170 8.66027 -0.19040 -2.13434 -0.96792 8.10545 -1.82972 -1.72105 0.41979 -3.20483 13.38679 6.90997 192.50196 6.45902 12.99957 1.93387 3.92772 3.88105 8.09572 -0.17799 -1.99521 -0.90483 7.57707 -1.71045 -1.60886 0.39242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.023820 -0.023310 -0.005211 -0.181410 0.109753 -0.008954 0.001332 -0.002963 0.008520 0.020621 0.006501 0.004823 0.003661 0.025865 0.007659 0.008129 0.001621 0.029857 0.032443 0.108157 0.538192 -0.006311 0.017120 0.001026 0.007939 -0.003606 -0.000777 -0.002928 -0.002558 0.004693 -0.007298 -0.003630 -0.003829 0.002879 -0.053678 -0.009133 -0.102946 -0.356782 -0.103442 -0.008166 -0.002359 -0.004977 -0.004915 -0.019844 -0.003573 -0.002265 -0.008354 -0.018567 -0.004029 -0.004301 -0.004500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.005336 0.031848 -0.035871 0.614647 0.030232 0.039098 -0.000239 -0.003908 0.002733 -0.023456 -0.002509 -0.005311 -0.010331 -0.017660 -0.005696 -0.005606 -0.005181 -0.000165 0.000916 0.000267 -0.004731 0.001314 -0.000972 0.000012 0.000070 0.000016 -0.003378 0.002566 -0.004513 0.002748 -0.000115 -0.006406 0.006513 0.000083 0.000068 0.001712 0.000221 -0.009020 -0.000102 -0.001543 0.000017 -0.000015 -0.000041 0.001617 -0.000262 0.003044 -0.004493 0.000084 0.001469 -0.001345 -0.000136 0.0022 -9.0E-4 1.0 0.8638 -0.5038 -0.0024 0.5038 0.8638 -3.0E-4 -0.0537 0.0207 0.033 -7.203 2.779 4.424 -2.57 0.992 1.579 -2.403 0.927 1.476 1 C 13 0.9107 -0.413 -0.0044 -0.0102 -0.0333 0.9994 0.4129 0.9101 0.0345 -0.0378 -0.0092 0.047 -5.067 -1.234 6.301 -1.808 -0.44 2.248 -1.69 -0.412 2.102 2 C 13 -0.0033 -0.0016 1.0 0.9605 0.2784 0.0036 -0.2784 0.9605 6.0E-4 -0.1029 -0.0156 0.1186 -13.815 -2.094 15.909 -4.929 -0.747 5.677 -4.608 -0.699 5.307 3 C 13 0.8675 -0.4974 -0.0022 0.0059 0.006 1.0 0.4974 0.8675 -0.0082 -0.5338 -0.3569 0.8907 -71.634 -47.888 119.522 -25.561 -17.088 42.648 -23.895 -15.974 39.868 4 C 13 -0.0066 0.0031 1.0 -0.2378 0.9713 -0.0046 0.9713 0.2378 0.0057 -0.1035 -0.0137 0.1172 -13.882 -1.84 15.722 -4.953 -0.657 5.61 -4.631 -0.614 5.244 5 C 13 0.8112 -0.5847 -0.0039 0.0231 0.0253 0.9994 0.5843 0.8108 -0.034 -0.0371 -0.0082 0.0454 -4.983 -1.104 6.087 -1.778 -0.394 2.172 -1.662 -0.368 2.03 6 C 13 -0.0035 -0.0053 1.0 0.4803 0.8771 0.0064 0.8771 -0.4803 6.0E-4 -0.0024 9.0E-4 0.0015 -1.258 0.478 0.781 -0.449 0.171 0.279 -0.42 0.159 0.26 7 H 1 -0.0782 -0.0225 0.9967 0.9488 0.3052 0.0813 -0.3061 0.952 -0.0025 -0.005 -0.0042 0.0092 -2.658 -2.248 4.906 -0.948 -0.802 1.751 -0.887 -0.75 1.637 8 H 1 -0.013 0.0579 0.9982 -0.2097 0.976 -0.0594 0.9777 0.2101 5.0E-4 -0.0049 -0.0042 0.0091 -2.624 -2.236 4.859 -0.936 -0.798 1.734 -0.875 -0.746 1.621 9 H 1 0.1139 0.0552 0.992 0.5311 0.8404 -0.1077 0.8396 -0.5391 -0.0665 -0.0201 -0.0158 0.036 -2.703 -2.121 4.824 -0.964 -0.757 1.721 -0.902 -0.708 1.609 10 C 13 -0.294 -0.3639 0.8838 0.1221 0.9028 0.4124 0.948 -0.2292 0.221 -0.0043 -0.0034 0.0077 -2.304 -1.807 4.111 -0.822 -0.645 1.467 -0.769 -0.603 1.371 11 H 1 0.2414 0.8592 -0.451 0.5449 0.2645 0.7957 0.803 -0.4379 -0.4044 -0.0056 -0.0043 0.01 -3.013 -2.318 5.332 -1.075 -0.827 1.902 -1.005 -0.773 1.778 12 H 1 0.0708 0.3414 0.9373 0.7425 0.6094 -0.278 -0.666 0.7156 -0.2104 -0.0098 -0.0058 0.0156 -5.22 -3.119 8.339 -1.863 -1.113 2.975 -1.741 -1.04 2.782 13 H 1 -0.0011 -0.0091 1.0 0.3972 0.9177 0.0088 0.9177 -0.3972 -0.0027 -0.0186 -0.0149 0.0335 -2.492 -2.005 4.496 -0.889 -0.715 1.604 -0.831 -0.669 1.5 14 C 13 0.4901 0.4567 0.7424 0.0844 0.8229 -0.5619 0.8676 -0.3381 -0.3647 -0.0074 -0.0052 0.0126 -3.924 -2.784 6.708 -1.4 -0.993 2.393 -1.309 -0.929 2.237 15 H 1 -0.4734 -0.4349 0.766 0.0919 0.8405 0.534 0.8761 -0.3232 0.3579 -0.0076 -0.0053 0.0129 -4.035 -2.826 6.861 -1.44 -1.008 2.448 -1.346 -0.943 2.288 16 H 1 -9.01437532e-02 -1.32837767e-01 9.55686166e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 1 1 1 6 1 1 1 6 1 1 1 -0.004780734 -0.005807406 0.000425060 -0.005915437 -0.005264065 0.000198596 0.031046444 0.014763871 0.000240834 -0.024260817 -0.039682010 0.000116400 0.000036132 0.034744753 -0.001069191 -0.001663196 -0.009383280 0.000382452 0.005185179 0.009002671 -0.000115012 -0.003637630 0.009649364 -0.000099464 0.009907987 0.001682251 -0.000325231 0.015329301 -0.026870245 -0.001883267 -0.012962302 0.000040966 -0.006042051 -0.003523045 0.005867665 0.013645789 0.006317004 0.011247758 -0.005322441 -0.031140877 -0.001760045 0.000044947 0.006847265 0.006798982 -0.011192198 0.006776379 0.007406667 0.010687765 0.006438347 -0.012437895 0.000307011 0.039682010 0.012737728 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 0.7619 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7616 0.7617 0.7621 0.7617 0.7617 0.7618 0.7617 0.7617 0.7617 0.7617 0.7617 0.7617 0.7617 0.7617 0.7617 0.7617 0.7617 0.7617 0.7617 0.7617 0.7617 0.7617 0.7617 0.7617 0.7617 open 1 1 1 -310.128703553988 -310.128705483128 -0.000001929141 -310.128705576212 -0.000000093083 -310.128705578372 -0.000000002160 -310.128705579271 -0.000000000899 -310.128705579322 -0.000000000051 -310.128705579359 -0.000000000037 -310.128705579376 -0.000000000018 -310.128705579377 -0.000000000001 -310.128705579378 -0.000000000001 -310.128705579379 -0.000000000001 -310.128705579 11 0.7617 3.088001551927e+02 -1.377182192512e+03 4.290529277152e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294840983 LenY= 4294779533 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. 0.7617 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00674 0.03992 0.01062 0.40593 0.01044 0.03980 0.00104 0.00330 0.00329 0.02553 0.00008 -0.00147 -0.00096 0.02525 -0.00141 -0.00105 0.00015 -7.58140 44.87315 11.94268 456.34373 11.73110 44.74735 4.64041 14.74549 14.70444 28.69743 0.37704 -6.56706 -4.31039 28.38093 -6.30895 -4.70188 0.64978 -2.70523 16.01186 4.26145 162.83479 4.18595 15.96697 1.65581 5.26156 5.24691 10.23996 0.13454 -2.34329 -1.53805 10.12702 -2.25119 -1.67775 0.23186 -2.52888 14.96807 3.98365 152.21988 3.91308 14.92611 1.54787 4.91857 4.90487 9.57243 0.12577 -2.19054 -1.43779 9.46686 -2.10444 -1.56838 0.21674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.021906 -0.023576 0.002723 -0.182568 0.107974 -0.008507 0.001293 -0.002953 0.009241 0.016437 0.006652 0.003832 0.002561 0.027843 0.006795 0.009847 0.002100 0.029045 0.035039 0.097549 0.567842 -0.007612 0.019943 0.001436 0.008390 -0.003819 0.002776 -0.002447 -0.001142 0.003659 -0.008812 -0.003565 -0.004673 0.002299 -0.050951 -0.011462 -0.100272 -0.385274 -0.100362 -0.011437 -0.002730 -0.005437 -0.005422 -0.019213 -0.004205 -0.002690 -0.006220 -0.019031 -0.003230 -0.005175 -0.004400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.006138 0.033329 -0.039635 0.647366 0.021058 0.041981 0.000126 -0.004284 0.002767 -0.024690 -0.002649 -0.006498 -0.008921 -0.017572 -0.005041 -0.004495 -0.005257 0.001822 0.000783 0.001174 0.016982 0.005567 0.000324 0.000103 0.000011 0.000437 -0.002523 0.001510 -0.004560 0.003304 -0.001483 -0.006136 0.006578 0.000541 0.001705 0.002531 0.002408 0.031614 0.003011 0.000824 0.000080 0.000149 0.000076 0.001681 -0.000137 0.004197 -0.005152 0.000903 0.001463 -0.000583 -0.000728 -0.0233 -0.0195 0.9995 0.8659 -0.5001 0.0105 0.4997 0.8657 0.0285 -0.051 0.0184 0.0326 -6.847 2.467 4.381 -2.443 0.88 1.563 -2.284 0.823 1.461 1 C 13 0.9109 -0.4124 0.0122 -0.0286 -0.0338 0.999 0.4116 0.9104 0.0426 -0.0387 -0.0116 0.0502 -5.187 -1.553 6.74 -1.851 -0.554 2.405 -1.73 -0.518 2.248 2 C 13 -0.0174 -0.0157 0.9997 0.9399 0.3408 0.0217 -0.341 0.94 0.0088 -0.1003 -0.0116 0.112 -13.463 -1.559 15.023 -4.804 -0.556 5.36 -4.491 -0.52 5.011 3 C 13 0.8664 -0.4994 0.0063 -0.019 -0.0203 0.9996 0.4991 0.8661 0.027 -0.5556 -0.3862 0.9418 -74.557 -51.829 126.387 -26.604 -18.494 45.098 -24.87 -17.288 42.158 4 C 13 -0.024 -0.0269 0.9993 -0.1749 0.9843 0.0223 0.9843 0.1742 0.0283 -0.1006 -0.0113 0.1119 -13.496 -1.514 15.011 -4.816 -0.54 5.356 -4.502 -0.505 5.007 5 C 13 0.8126 -0.5827 0.008 -0.0146 -0.0067 0.9999 0.5826 0.8126 0.014 -0.0386 -0.0114 0.0501 -5.181 -1.536 6.717 -1.849 -0.548 2.397 -1.728 -0.512 2.241 6 C 13 -0.025 -0.0185 0.9995 0.8614 -0.5078 0.0121 0.5074 0.8613 0.0286 -0.0027 0.0012 0.0015 -1.459 0.651 0.808 -0.52 0.232 0.288 -0.487 0.217 0.269 7 H 1 -0.0489 -0.0259 0.9985 0.9469 0.3168 0.0546 -0.3178 0.9481 0.0091 -0.0054 -0.0044 0.0098 -2.903 -2.34 5.243 -1.036 -0.835 1.871 -0.968 -0.781 1.749 8 H 1 -0.0309 0.0061 0.9995 -0.1987 0.98 -0.0121 0.9796 0.199 0.0291 -0.0054 -0.0044 0.0098 -2.9 -2.337 5.237 -1.035 -0.834 1.869 -0.967 -0.78 1.747 9 H 1 0.0778 0.0111 0.9969 0.602 0.7966 -0.0559 0.7947 -0.6045 -0.0553 -0.0194 -0.016 0.0354 -2.602 -2.147 4.749 -0.929 -0.766 1.695 -0.868 -0.716 1.584 10 C 13 -0.1703 -0.1591 0.9725 0.2284 0.9536 0.1961 0.9585 -0.2555 0.126 -0.0044 -0.0031 0.0076 -2.373 -1.659 4.032 -0.847 -0.592 1.439 -0.792 -0.553 1.345 11 H 1 0.2119 0.7614 -0.6127 0.6389 0.3665 0.6764 0.7395 -0.5348 -0.4088 -0.0063 -0.0047 0.0111 -3.377 -2.52 5.896 -1.205 -0.899 2.104 -1.126 -0.84 1.967 12 H 1 0.097 0.4489 0.8883 0.7589 0.5441 -0.3578 -0.644 0.7088 -0.2879 -0.0085 -0.0054 0.0139 -4.515 -2.878 7.393 -1.611 -1.027 2.638 -1.506 -0.96 2.466 13 H 1 -0.0034 -0.093 0.9957 0.3742 0.9232 0.0875 0.9273 -0.3729 -0.0317 -0.0191 -0.0158 0.035 -2.564 -2.127 4.691 -0.915 -0.759 1.674 -0.855 -0.709 1.565 14 C 13 0.5081 0.5005 0.7009 0.0328 0.802 -0.5965 0.8607 -0.3261 -0.3911 -0.0066 -0.0049 0.0115 -3.539 -2.593 6.132 -1.263 -0.925 2.188 -1.181 -0.865 2.045 15 H 1 -0.4015 -0.3871 0.83 0.0693 0.8908 0.449 0.9132 -0.2378 0.3309 -0.0081 -0.0053 0.0134 -4.314 -2.837 7.15 -1.539 -1.012 2.551 -1.439 -0.946 2.385 16 H 1 PT24792.100S 2026-02-23T08:31:25.000 -10.54375 -10.53560 -10.53559 -0.97642 -0.88896 -0.85816 -0.78834 -0.77688 -0.67235 -0.66418 -0.57034 -0.54653 -0.50411 -0.50018 -0.48272 -0.47610 -0.47578 -0.44208 -0.43535 -0.42098 -0.40971 -0.31174 -0.29940 -0.29868 -0.00048 0.01033 0.01351 0.01375 0.01648 0.03011 0.03049 0.03563 0.04958 0.05551 0.05828 0.07002 0.07775 0.08336 0.09634 0.10394 0.11146 0.11970 0.12355 0.12561 0.13341 0.13467 0.13982 0.15091 0.15304 0.15325 0.16050 0.16168 0.16838 0.17344 0.17770 0.18262 0.18429 0.19111 0.19680 0.20791 0.21616 0.22088 0.22312 0.23099 0.23682 0.24637 0.25066 0.26140 0.26896 0.28237 0.28758 0.30684 0.31518 0.32320 0.32456 0.33482 0.33683 0.34971 0.36140 0.38182 0.40258 0.41639 0.42828 0.48697 0.49224 0.50548 0.51458 0.54690 0.56100 0.56704 0.57361 0.60780 0.61616 0.62019 0.62126 0.63297 0.64184 0.64224 0.67707 0.67875 0.69165 0.70273 0.70792 0.71907 0.72103 0.73769 0.74597 0.75723 0.77714 0.80167 0.81836 0.83168 0.83881 0.85165 0.89831 0.91842 0.93581 0.94217 0.95790 0.97735 0.99427 1.00045 1.00395 1.03271 1.05420 1.06755 1.07487 1.12759 1.16465 1.18368 1.25592 1.27370 1.39608 1.40675 1.41929 1.42431 1.45688 1.50800 1.51935 1.53148 1.56019 1.58373 1.58811 1.59299 1.61451 1.63316 1.63943 1.64938 1.65498 1.67004 1.71406 1.72835 1.74929 1.78150 1.78652 1.79461 1.84171 1.85596 1.86490 1.88339 1.93600 1.94455 1.95838 1.97158 1.97924 2.01293 2.04148 2.05505 2.10875 2.12035 2.18730 2.20533 2.21469 2.24368 2.26724 2.32312 2.37167 2.41039 2.43034 2.46886 2.51477 2.52150 2.52682 2.57058 2.57822 2.58999 2.60308 2.62815 2.64119 2.66529 2.66554 2.72266 2.72928 2.74772 2.76011 2.77295 2.78668 2.81919 2.84733 2.89148 2.89685 2.94413 2.96539 2.97911 3.01646 3.01762 3.11566 3.15774 3.23556 3.25051 3.29564 3.42968 3.45549 3.56897 3.64243 3.72712 3.84461 3.85108 3.86362 3.88819 3.95959 4.10081 4.15003 4.35136 4.39153 4.82855 23.59069 24.00083 24.02352 24.04836 24.07629 24.15603 24.19239 24.25985 -10.55948 -10.55942 -10.55197 -10.54554 -10.54533 -10.54394 -10.53524 -10.53523 -0.96775 -0.88589 -0.85154 -0.77757 -0.77453 -0.65986 -0.65876 -0.56117 -0.54110 -0.49786 -0.49747 -0.48305 -0.47315 -0.47220 -0.43978 -0.42151 -0.41753 -0.40451 -0.29919 -0.29662 -0.06041 0.00150 0.01104 0.01565 0.01884 0.02013 0.03165 0.03438 0.03901 0.05072 0.05579 0.05977 0.06462 0.07892 0.08340 0.09470 0.10439 0.10804 0.11815 0.12071 0.12617 0.13010 0.13524 0.14083 0.14401 0.15289 0.15320 0.15705 0.15826 0.16826 0.17128 0.17708 0.18030 0.18459 0.19070 0.19910 0.20682 0.20761 0.21811 0.22248 0.22839 0.23332 0.24962 0.25384 0.26295 0.26636 0.28376 0.28810 0.29728 0.31622 0.32462 0.32681 0.33707 0.33797 0.34419 0.35868 0.38205 0.40653 0.42048 0.43126 0.48705 0.49169 0.49895 0.50683 0.54665 0.54929 0.56829 0.57505 0.59572 0.62086 0.62190 0.62371 0.63402 0.64271 0.64339 0.67796 0.68064 0.69083 0.70304 0.70805 0.72127 0.72504 0.74328 0.74611 0.75739 0.77951 0.80483 0.81873 0.83094 0.83786 0.85067 0.89831 0.91788 0.93242 0.93906 0.96046 0.97217 0.98883 1.00198 1.00327 1.04182 1.05464 1.06353 1.07487 1.12666 1.16235 1.18754 1.24430 1.29435 1.39660 1.41833 1.42144 1.42588 1.45797 1.51251 1.51946 1.53098 1.56455 1.58495 1.59341 1.60269 1.61465 1.63508 1.64062 1.65011 1.65611 1.67406 1.71545 1.73485 1.75029 1.78622 1.79181 1.79447 1.84815 1.85696 1.86555 1.88489 1.93700 1.94552 1.96265 1.97521 1.97942 2.01632 2.04546 2.05718 2.11340 2.12208 2.18716 2.20544 2.21727 2.24529 2.27665 2.32619 2.37229 2.41258 2.43325 2.47131 2.51514 2.52196 2.52926 2.57098 2.57866 2.59095 2.60340 2.62942 2.64132 2.66516 2.66849 2.72216 2.72949 2.74827 2.76682 2.77312 2.78857 2.82342 2.84878 2.89535 2.89820 2.94592 2.96673 2.98076 3.01297 3.01665 3.14506 3.15752 3.23567 3.25432 3.29546 3.43292 3.45814 3.56968 3.65006 3.73173 3.84517 3.85155 3.86472 3.88865 3.96168 4.10074 4.15080 4.34987 4.39299 4.82968 23.59242 24.00208 24.02345 24.04940 24.07651 24.15597 24.19568 24.26287 -6.11431214e-02 -1.01740907e-01 -2.20405591e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1554 -0.2586 -0.0006 0.3017 -43.2183 -45.8637 -52.1937 -2.6342 0.0633 0.1688 3.8736 1.2282 -5.1018 -2.6342 0.0633 0.1688 -213.5884 -240.7234 -0.4655 -85.8970 -83.4429 -0.6901 -83.6547 -85.7145 0.2561 -0.1532 -1452.5363 -1379.9175 -75.1504 -300.9778 -4.9696 -340.7982 -4.7829 -7.3173 -3.2955 -505.9580 -280.1324 -250.4399 -3.6507 -2.2283 -105.2303 0 -310.1287056 0.761676 0. 0.750061 2.334E-9 1.014E-5 2.8799268,0.9131027,-3.7930296,-1.9584733,0.0470637,0.1254647 C01 [X(C8H9)] -0.0611431 -0.1017409 -0.0002204 -0.000000692 -0.000019373 0.000014353 -0.000001313 0.000009620 -0.000003110 0.000018209 -0.000012548 0.000006997 -0.000015572 -0.000021906 -0.000001373 -0.000015788 0.000005928 -0.000015959 0.000002174 0.000021662 -0.000002555 0.000005355 0.000011623 -0.000007797 -0.000003536 0.000008666 -0.000005520 0.000011999 0.000001563 -0.000002862 0.000015492 -0.000010292 0.000009537 -0.000008459 -0.000002888 -0.000006678 -0.000000867 0.000009488 0.000016347 0.000004458 -0.000001653 -0.000004617 -0.000018728 0.000007432 -0.000003481 0.000002919 0.000001574 -0.000007970 -0.000000976 0.000003495 0.000010769 0.000005324 -0.000012391 0.000003920 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;10;14;7;8;9;11;12;13;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.7541,.1746,-.0443;2.1463,.1651,-.0118;2.868,1.3661,.0255;2.1012,2.5104,.0316;.7277,2.6014,.0035;.0492,1.375,-.0383;.2131,-.7638,-.0756;2.6853,-.7771,-.0156;-1.0359,1.3705,-.0667;.0011,3.9215,.0339;-1.0406,3.796,-.2632;.0191,4.3461,1.0405;.4718,4.641,-.6374;4.3746,1.4,.0429;4.7622,1.7663,-.9105;4.74,2.0662,.826;4.7811,.4031,.2162; Gaussian 16 GINC-NODE035 QSB14101 m-xylyl radical (2) ES64L-G16RevC.01 UM062X GenECP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;10;14;7;8;9;11;12;13;15;16;17/rA:17nC0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.7541,.1746,-.0443;2.1463,.1651,-.0118;2.868,1.3661,.0255;2.1012,2.5104,.0316;.7277,2.6014,.0035;.0492,1.375,-.0383;.2131,-.7638,-.0756;2.6853,-.7771,-.0156;-1.0359,1.3705,-.0667;.0011,3.9215,.0339;-1.0406,3.796,-.2632;.0191,4.3461,1.0405;.4718,4.641,-.6374;4.3746,1.4,.0429;4.7622,1.7663,-.9105;4.74,2.0662,.826;4.7811,.4031,.2162; m-xylyl radical (2) Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Structure from the checkpoint file: "mXy_rad_d.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 3 4 5 5 6 10 10 10 14 14 14 2 6 7 3 8 4 14 5 6 10 9 11 12 13 15 16 17 1.3926 1.392 1.0837 1.4017 1.0854 1.3774 1.5071 1.3768 1.4022 1.5072 1.0855 1.0905 1.0926 1.0908 1.0924 1.0911 1.0904 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 6 1 1 3 2 2 4 3 4 4 6 1 1 5 5 5 5 11 11 12 3 3 3 15 15 16 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 6 7 7 3 8 8 4 14 14 5 6 10 10 5 9 9 11 12 13 12 13 13 15 16 17 16 17 17 120.8023 119.5896 119.608 120.6265 120.1534 119.22 115.1707 122.2942 122.5321 127.5999 115.1837 122.5762 122.2352 120.6162 120.1681 119.2156 110.7467 110.5518 110.9341 108.1478 108.6903 107.6648 110.6145 110.9012 110.7275 107.6275 108.2444 108.6211 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|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 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 6 6 7 7 2 2 7 7 1 1 8 8 2 14 2 2 2 4 4 4 3 3 4 4 10 10 4 4 4 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 14 14 14 14 14 14 5 5 6 6 6 6 10 10 10 10 10 10 3 8 3 8 5 9 5 9 4 14 4 14 5 5 15 16 17 15 16 17 6 10 1 9 1 9 11 12 13 11 12 13 -0.1089 179.9275 179.8321 -0.1315 -0.1287 179.8269 179.9303 -0.114 0.2179 -179.1657 -179.8182 0.7982 -0.1088 179.2732 109.0818 -131.5786 -10.917 -70.2565 49.0831 169.7447 -0.1126 179.099 0.2293 -179.7267 -178.9852 1.0587 164.7296 -75.4209 43.9459 -16.1139 103.7356 -136.8976 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|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. 0.00009 0.00021 0.01681 0.01703 0.01754 0.02012 0.02066 0.02469 0.02751 0.02853 0.05622 0.05632 0.05756 0.05774 0.10874 0.11733 0.11981 0.12224 0.12242 0.13378 0.13872 0.14582 0.14624 0.16213 0.17924 0.18798 0.19056 0.19588 0.27384 0.31901 0.32096 0.34068 0.34085 0.34561 0.34579 0.35149 0.35169 0.36003 0.36041 0.36452 0.42096 0.42360 0.46712 0.48454 0.51754 Angle between quadratic step and forces= 87.50 degrees. 1 2 3 0.00143692 0.00000234 0.00000000 0.00000226 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.63162 2.63049 2.04785 2.64886 2.05117 2.60297 2.84807 2.60177 2.64983 2.84816 2.05125 2.06069 2.06475 2.06138 2.06434 2.06192 2.06054 2.10840 2.08723 2.08755 2.10533 2.09707 2.08078 2.01011 2.13444 2.13859 2.22704 2.01034 2.13936 2.13341 2.10515 2.09733 2.08071 1.93289 1.92949 1.93617 1.88754 1.89700 1.87910 1.93059 1.93559 1.93256 1.87845 1.88922 1.89580 -0.00190 3.14033 3.13866 -0.00229 -0.00225 3.13857 3.14038 -0.00199 0.00380 -3.12703 -3.13842 0.01393 -0.00190 3.12891 1.90384 -2.29648 -0.19054 -1.22621 0.85666 2.96260 -0.00196 3.12587 0.00400 -3.13682 -3.12388 0.01848 2.87507 -1.31634 0.76700 -0.28124 1.81053 -2.38931 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 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-0.00006 -0.00002 0.00008 0.00002 -0.00002 0.00000 -0.00003 0.00009 -0.00008 0.00005 -0.00004 0.00002 -0.00005 -0.00002 0.00003 0.00005 -0.00007 0.00005 0.00008 0.00009 -0.00006 -0.00005 -0.00006 -0.00003 0.00009 0.00011 -0.00005 0.00016 -0.00006 0.00016 -0.00001 -0.00022 -0.00400 -0.00398 -0.00391 -0.00377 -0.00375 -0.00368 0.00003 -0.00003 0.00000 -0.00002 0.00006 0.00003 0.00106 0.00116 0.00119 0.00100 0.00110 0.00113 -0.00003 0.00005 -0.00004 -0.00000 -0.00002 -0.00004 -0.00004 0.00001 -0.00007 -0.00004 -0.00003 0.00003 0.00004 0.00002 0.00005 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00009 -0.00006 -0.00002 0.00008 0.00002 -0.00002 0.00000 -0.00003 0.00009 -0.00008 0.00005 -0.00004 0.00002 -0.00005 -0.00002 0.00003 0.00005 -0.00007 0.00005 0.00008 0.00009 -0.00006 -0.00005 -0.00006 -0.00003 0.00009 0.00011 -0.00005 0.00016 -0.00006 0.00016 -0.00001 -0.00022 -0.00400 -0.00398 -0.00391 -0.00377 -0.00375 -0.00368 0.00003 -0.00003 0.00000 -0.00002 0.00006 0.00003 0.00106 0.00116 0.00119 0.00100 0.00110 0.00113 2.63158 2.63054 2.04782 2.64886 2.05115 2.60293 2.84803 2.60178 2.64976 2.84812 2.05121 2.06072 2.06479 2.06140 2.06439 2.06192 2.06058 2.10840 2.08724 2.08754 2.10533 2.09708 2.08077 2.01006 2.13449 2.13858 2.22713 2.01027 2.13934 2.13349 2.10517 2.09731 2.08071 1.93286 1.92958 1.93609 1.88758 1.89696 1.87913 1.93054 1.93557 1.93259 1.87850 1.88915 1.89585 -0.00182 3.14042 3.13860 -0.00235 -0.00230 3.13854 3.14046 -0.00188 0.00375 -3.12687 -3.13848 0.01409 -0.00191 3.12869 1.89984 -2.30046 -0.19445 -1.22998 0.85291 2.95892 -0.00194 3.12584 0.00401 -3.13684 -3.12382 0.01851 2.87613 -1.31519 0.76819 -0.28024 1.81162 -2.38819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.006986 0.001437 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.294401e-08 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.392591 0.000000 2.427548 1.401716 0.000000 2.697441 2.346170 1.377435 0.000000 2.427352 2.819265 2.471257 1.376798 0.000000 1.391995 2.421211 2.819511 2.346238 1.402229 0.000000 1.083676 2.145699 3.405174 3.781117 3.405232 2.145360 0.000000 2.153148 1.085433 2.151378 3.339294 3.904674 3.403034 2.472929 0.000000 2.152799 3.403263 3.904958 3.339230 2.151823 1.085472 2.472896 4.296699 0.000000 3.822571 4.326055 3.840449 2.530160 1.507183 2.548023 4.691383 5.411467 2.755576 0.000000 4.047606 4.837682 4.611359 3.407437 2.150609 2.664537 4.732747 5.903944 2.433490 1.090468 0.000000 4.372433 4.807633 4.245772 2.953447 2.149797 3.161088 5.234003 5.871204 3.345653 1.092617 1.767807 0.000000 4.514437 4.819724 4.111717 2.764450 2.153222 3.347363 5.440119 5.885760 3.646287 1.090833 1.772401 1.762686 0.000000 3.823265 2.548259 1.507136 2.530137 3.839919 4.326266 4.691951 2.756271 5.411713 5.048363 5.929529 5.352139 5.118536 0.000000 4.398649 3.196008 2.150377 2.919219 4.220120 4.808926 5.271829 3.403376 5.872470 5.310790 6.181473 5.740924 5.171651 1.092401 0.000000 4.496986 3.323199 2.152988 2.791339 4.130551 4.819585 5.414315 3.607579 5.885734 5.150410 6.131375 5.246976 5.195069 1.091122 1.762325 0.000000 4.041860 2.655341 2.150269 3.414133 4.615987 4.837335 4.723697 2.416422 5.903629 5.938042 6.755239 6.237205 6.103968 1.090389 1.768646 1.771803 0.000000 3.6924850 1.7594226 1.2095007 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= 247 247 247 247 247 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -310.128705579377 -310.128705579 1 0.7617 3.088001551922e+02 -1.377182192363e+03 4.290529275666e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294840983 LenY= 4294779533 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. 0.7617 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. 5249 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=831179626. 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.22D-14 1.85D-09 XBig12= 1.44D+02 4.01D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.22D-14 1.85D-09 XBig12= 1.89D+01 5.26D-01. 51 vectors produced by pass 2 Test12= 2.22D-14 1.85D-09 XBig12= 2.50D-01 6.64D-02. 51 vectors produced by pass 3 Test12= 2.22D-14 1.85D-09 XBig12= 3.04D-03 1.03D-02. 51 vectors produced by pass 4 Test12= 2.22D-14 1.85D-09 XBig12= 3.98D-05 8.77D-04. 51 vectors produced by pass 5 Test12= 2.22D-14 1.85D-09 XBig12= 3.30D-07 6.37D-05. 49 vectors produced by pass 6 Test12= 2.22D-14 1.85D-09 XBig12= 2.47D-09 4.30D-06. 22 vectors produced by pass 7 Test12= 2.22D-14 1.85D-09 XBig12= 1.45D-11 3.30D-07. 3 vectors produced by pass 8 Test12= 2.22D-14 1.85D-09 XBig12= 7.44D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 380 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.799 -6.288 119.432 0.468 1.365 69.015 131.171 -2.684 127.853 0.579 1.390 76.359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C H H H C H H H C H H H 13 13 13 13 13 13 1 1 1 13 1 1 1 13 1 1 1 -0.00674 0.03992 0.01062 0.40593 0.01044 0.03980 0.00104 0.00330 0.00329 0.02553 0.00008 -0.00147 -0.00096 0.02525 -0.00141 -0.00105 0.00015 -7.58140 44.87315 11.94267 456.34374 11.73111 44.74735 4.64041 14.74549 14.70445 28.69743 0.37704 -6.56706 -4.31039 28.38093 -6.30895 -4.70188 0.64978 -2.70523 16.01186 4.26144 162.83479 4.18595 15.96697 1.65581 5.26156 5.24691 10.23996 0.13454 -2.34329 -1.53805 10.12702 -2.25119 -1.67775 0.23186 -2.52888 14.96807 3.98365 152.21989 3.91308 14.92611 1.54787 4.91857 4.90487 9.57243 0.12577 -2.19054 -1.43779 9.46686 -2.10444 -1.56838 0.21674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.021906 -0.023576 0.002723 -0.182568 0.107974 -0.008507 0.001293 -0.002953 0.009241 0.016437 0.006652 0.003832 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-0.915 -0.759 1.674 -0.855 -0.709 1.565 14 C 13 0.5081 0.5005 0.7009 0.0328 0.802 -0.5965 0.8607 -0.3261 -0.3911 -0.0066 -0.0049 0.0115 -3.539 -2.593 6.132 -1.263 -0.925 2.188 -1.181 -0.865 2.045 15 H 1 -0.4015 -0.3871 0.83 0.0693 0.8908 0.449 0.9132 -0.2378 0.3309 -0.0081 -0.0053 0.0134 -4.314 -2.837 7.15 -1.539 -1.012 2.551 -1.439 -0.946 2.385 16 H 1 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) PT6647.600S 2026-02-23T08:45:20.000 -10.54375 -10.53560 -10.53559 -0.97642 -0.88896 -0.85816 -0.78834 -0.77688 -0.67235 -0.66418 -0.57034 -0.54653 -0.50411 -0.50018 -0.48272 -0.47610 -0.47578 -0.44208 -0.43535 -0.42098 -0.40971 -0.31174 -0.29940 -0.29868 -0.00048 0.01033 0.01351 0.01375 0.01648 0.03011 0.03049 0.03563 0.04958 0.05551 0.05828 0.07002 0.07775 0.08336 0.09634 0.10394 0.11146 0.11970 0.12355 0.12561 0.13341 0.13467 0.13982 0.15091 0.15304 0.15325 0.16050 0.16168 0.16838 0.17344 0.17770 0.18262 0.18429 0.19111 0.19680 0.20791 0.21616 0.22088 0.22312 0.23099 0.23682 0.24637 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