Gaussian 16 GINC-NODE001 QSB14101 m-xylene ES64L-G16RevC.01 27-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM062X GenECP FOpt #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) opt freq=noraman temperature=403.15 96.0856 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;11;15;7;8;9;10;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6745,-.0755,0;2.0697,-.0755,0;2.7672,1.1323,0;2.0696,2.3408,-.0012;.6747,2.3407,-.0017;-.0228,1.1325,-.0007;.1248,-1.0278,.0004;2.6192,-1.028,.0013;3.8669,1.1324,.0006;.1246,3.293,-.0026;2.8401,3.6742,-.0013;2.5815,4.2356,.8721;3.892,3.4783,-.0009;2.5821,4.2351,-.8752;-1.5629,1.1328,-.0009;-1.9196,1.6663,.8552;-1.9193,1.6076,-.8911;-1.9197,.1246,.0329; g16 Output=mXyH_s.log nprocshared=8 mem=32GB chk=mXyH_s #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-xylene 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 1 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 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 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 -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 R18 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 15 15 15 2 6 7 3 8 4 9 5 11 6 10 15 12 13 14 16 17 18 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.0997 1.3948 1.54 1.3951 1.0998 1.54 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|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 A29 A30 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 13 6 6 6 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 15 15 15 15 15 15 6 7 7 3 8 8 4 9 9 5 11 11 6 10 10 5 15 15 12 13 14 13 14 14 16 17 18 17 18 18 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 119.9811 120.0249 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|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 D33 D34 D35 D36 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 11 11 3 3 3 5 5 5 4 4 10 10 1 1 1 5 5 5 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 6 6 6 6 15 15 15 15 15 15 3 8 3 8 5 15 5 15 4 9 4 9 5 11 5 11 6 10 6 10 12 13 14 12 13 14 1 15 1 15 16 17 18 16 17 18 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 -179.9964 -179.9846 -0.0151 0.0131 -179.9995 -179.9563 0.0311 -119.9695 0.0306 120.0306 60.0 -180.0 -60.0 -0.0376 179.9881 179.975 0.0007 121.8993 -118.1007 1.8993 -58.1264 61.8736 -178.1264 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|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 23 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00229 0.01554 0.01630 0.01755 0.02136 0.02154 0.02156 0.02158 0.02216 0.02426 0.06501 0.06888 0.06958 0.07011 0.13172 0.15093 0.15577 0.15928 0.15997 0.16004 0.16020 0.16093 0.16131 0.16691 0.20423 0.21665 0.22430 0.23632 0.24267 0.28664 0.29646 0.33725 0.33750 0.33880 0.34365 0.35370 0.36197 0.37222 0.37243 0.37245 0.37296 0.38113 0.42534 0.42945 0.46584 0.47314 0.49738 -3.27030204e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 A29 A30 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 D33 D34 D35 D36 2.62230 2.64408 2.05091 2.63517 2.04863 2.63111 2.04992 2.64385 2.84866 2.63050 2.05386 2.84864 2.06445 2.06065 2.06514 2.06068 2.06491 2.06458 2.10175 2.09569 2.08574 2.09947 2.09287 2.09085 2.10134 2.09353 2.08831 2.06831 2.11816 2.09671 2.12761 2.07616 2.07941 2.06788 2.09948 2.11583 1.93581 1.94037 1.93425 1.88905 1.87507 1.88705 1.94140 1.93400 1.93491 1.88775 1.88874 1.87478 -0.00002 3.14069 -3.14097 -0.00026 -0.00028 3.13994 3.14068 -0.00229 -0.00030 3.14055 -3.14102 -0.00016 0.00091 -3.13766 -3.13994 0.00467 -0.00124 3.13973 3.13737 -0.00484 -2.15896 -0.05616 2.04307 0.98570 3.08850 -1.09546 0.00092 -3.13928 -3.14005 0.00293 3.11296 -1.06960 1.01046 -0.03004 2.07059 -2.13254 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -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 -0.00006 0.00005 0.00002 0.00010 -0.00002 -0.00013 0.00000 0.00008 -0.00008 -0.00010 -0.00005 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00008 0.00004 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00002 -0.00000 -0.00002 -0.00024 0.00025 0.00002 -0.00004 0.00001 0.00001 -0.00000 0.00000 -0.00008 0.00012 0.00010 -0.00002 -0.00002 -0.00012 0.00003 0.00009 -0.00004 0.00002 -0.00003 0.00009 0.00004 0.00015 0.00002 0.00010 -0.00004 0.00005 -0.00007 0.00029 -0.00015 0.00021 0.00007 0.00016 -0.00028 -0.00019 -0.00051 -0.00051 -0.00052 -0.00015 -0.00015 -0.00016 -0.00002 -0.00013 -0.00011 -0.00022 -0.00003 -0.00003 -0.00003 0.00009 0.00009 0.00009 0.00006 -0.00005 -0.00002 -0.00010 0.00002 0.00013 -0.00000 -0.00008 0.00008 0.00010 0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 0.00007 -0.00004 -0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00023 -0.00025 -0.00002 0.00004 -0.00001 -0.00001 0.00001 -0.00000 0.00007 -0.00011 -0.00011 0.00003 0.00001 0.00012 -0.00004 -0.00008 0.00002 -0.00002 0.00005 -0.00002 -0.00001 -0.00008 -0.00003 -0.00010 0.00002 -0.00005 0.00008 -0.00027 0.00015 -0.00020 -0.00006 -0.00015 0.00028 0.00020 0.00056 0.00056 0.00057 0.00021 0.00020 0.00022 0.00000 0.00007 0.00009 0.00015 0.00011 0.00012 0.00012 0.00004 0.00005 0.00006 -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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00007 0.00003 0.00008 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00005 0.00005 0.00005 0.00005 0.00006 0.00006 -0.00002 -0.00007 -0.00002 -0.00007 0.00007 0.00010 0.00010 0.00013 0.00015 0.00015 2.62229 2.64408 2.05091 2.63517 2.04864 2.63111 2.04992 2.64386 2.84866 2.63050 2.05386 2.84864 2.06445 2.06065 2.06514 2.06068 2.06491 2.06459 2.10175 2.09568 2.08575 2.09947 2.09287 2.09085 2.10134 2.09353 2.08831 2.06831 2.11816 2.09671 2.12761 2.07616 2.07941 2.06788 2.09948 2.11583 1.93581 1.94036 1.93424 1.88906 1.87507 1.88706 1.94139 1.93401 1.93490 1.88776 1.88874 1.87479 -0.00003 3.14069 -3.14099 -0.00026 -0.00026 3.14001 3.14070 -0.00221 -0.00031 3.14056 -3.14103 -0.00017 0.00092 -3.13765 -3.13995 0.00467 -0.00124 3.13974 3.13737 -0.00484 -2.15891 -0.05611 2.04311 0.98575 3.08856 -1.09540 0.00091 -3.13935 -3.14007 0.00286 3.11303 -1.06950 1.01056 -0.02992 2.07073 -2.13239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000210 0.000052 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.064462e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 15 15 15 2 6 7 3 8 4 9 5 11 6 10 15 12 13 14 16 17 18 1.3877 1.3992 1.0853 1.3945 1.0841 1.3923 1.0848 1.3991 1.5074 1.392 1.0869 1.5074 1.0925 1.0905 1.0928 1.0905 1.0927 1.0925 -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 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 A29 A30 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 13 6 6 6 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 15 15 15 15 15 15 6 7 7 3 8 8 4 9 9 5 11 11 6 10 10 5 15 15 12 13 14 13 14 14 16 17 18 17 18 18 120.4217 120.0739 119.5044 120.2909 119.9125 119.7966 120.3981 119.9503 119.6516 118.5056 121.3614 120.1328 121.903 118.9554 119.1416 118.4807 120.2914 121.2279 110.9137 111.1748 110.8243 108.2349 107.4336 108.1202 111.2338 110.8102 110.8624 108.1602 108.217 107.4172 -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 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 D33 D34 D35 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 11 11 3 3 3 5 5 5 4 4 10 10 1 1 1 5 5 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 6 6 6 6 15 15 15 15 15 3 8 3 8 5 15 5 15 4 9 4 9 5 11 5 11 6 10 6 10 12 13 14 12 13 14 1 15 1 15 16 17 18 16 17 -0.0013 179.9483 -179.9645 -0.0148 -0.0159 179.9056 179.9474 -0.1311 -0.0174 179.9403 -179.9671 -0.0094 0.0523 -179.7747 -179.9055 0.2675 -0.0711 179.8934 179.7581 -0.2774 -123.6995 -3.2177 117.0591 56.4763 176.9581 -62.7652 0.0529 -179.8678 -179.9115 0.1678 178.3594 -61.2834 57.8952 -1.7213 118.6359 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 7 8 9 10 12 13 14 16 17 18 1 2 3 4 5 6 11 15 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 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 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 18 18 18 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 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;11;15;7;8;9;10;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6745,-.0755,0;2.0697,-.0755,0;2.7672,1.1323,0;2.0696,2.3408,-.0012;.6747,2.3407,-.0017;-.0229,1.1325,-.0007;.1248,-1.0278,.0004;2.6192,-1.028,.0013;3.8669,1.1324,.0006;.1246,3.293,-.0026;2.8401,3.6742,-.0013;2.5815,4.2356,.8721;3.892,3.4783,-.0009;2.5821,4.2351,-.8752;-1.5629,1.1328,-.0009;-1.9196,1.6663,.8552;-1.9193,1.6076,-.8911;-1.9197,.1246,.0329; 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 3.413229 2.165375 1.099680 2.165806 3.413209 3.889760 4.320860 2.494768 0.000000 3.413055 3.889707 3.413506 2.165528 1.099761 2.165516 4.320781 4.989362 4.321228 0.000000 4.330065 3.827971 2.542941 1.540000 2.542987 3.828376 5.429675 4.707347 2.741390 2.742076 0.000000 4.793992 4.428067 3.228873 2.148263 2.826621 4.144099 5.873538 5.335252 3.470130 2.773069 1.070000 0.000000 4.793854 3.993716 2.601673 2.148263 3.412425 4.563829 5.873362 4.682545 2.346033 3.771915 1.070000 1.747303 0.000000 4.794374 4.428292 3.229222 2.148263 2.826622 4.144488 5.873966 5.335727 3.470584 2.772744 1.070000 1.747303 1.747303 0.000000 2.542775 3.828209 4.330080 3.828035 2.542833 1.540000 2.741541 4.707267 5.429760 2.741201 5.083757 5.250276 5.937731 5.250676 0.000000 3.239525 4.436142 4.794021 4.135412 2.814174 2.148263 3.488277 5.346844 5.873561 2.749681 5.236352 5.182769 6.147378 5.464256 1.070000 0.000000 3.217860 4.420259 4.794106 4.152181 2.838596 2.148263 3.452274 5.323577 5.873768 2.794215 5.264433 5.502053 6.169521 5.212182 1.070000 1.747303 0.000000 2.602133 3.994531 4.794137 4.563657 3.412263 2.148263 2.347093 4.683048 5.873789 3.770850 5.937692 6.153480 6.709985 6.163385 1.070000 1.747303 1.747303 0.000000 3.5582739 1.7577049 1.1936280 -10.53839 -10.52613 -10.52611 -0.96458 -0.87784 -0.85508 -0.78533 -0.77134 -0.67884 -0.64974 -0.57592 -0.53937 -0.50915 -0.49834 -0.48553 -0.47444 -0.46510 -0.46377 -0.44057 -0.41683 -0.39238 -0.38817 -0.30140 -0.29449 -0.00107 0.01133 0.01135 0.01221 0.02483 0.03059 0.03096 0.03184 0.05149 0.05329 0.05699 0.05866 0.07838 0.08330 0.09422 0.10396 0.10672 0.11129 0.11802 0.12511 0.13264 0.13508 0.13605 0.14618 0.14660 0.15278 0.15711 0.15761 0.15925 0.16732 0.17197 0.17978 0.18071 0.18361 0.19434 0.19654 0.20712 0.21620 0.21988 0.23327 0.23793 0.24002 0.24644 0.25376 0.25702 0.26812 0.27955 0.28714 0.30067 0.30569 0.31115 0.32524 0.33217 0.33606 0.34165 0.34839 0.37428 0.39915 0.39996 0.42502 0.43327 0.48313 0.48692 0.50301 0.51161 0.55768 0.57501 0.57621 0.57757 0.60436 0.60993 0.62546 0.63085 0.63479 0.64505 0.64623 0.67388 0.69164 0.70006 0.70509 0.71237 0.71423 0.72446 0.73489 0.74332 0.76312 0.79348 0.80849 0.82723 0.83541 0.85162 0.87195 0.90101 0.91078 0.92938 0.94980 0.96021 0.97537 0.97662 0.98576 0.98686 1.01309 1.05371 1.06776 1.07096 1.08004 1.12248 1.18086 1.18553 1.18734 1.35752 1.41303 1.41481 1.43621 1.43664 1.46957 1.51510 1.51736 1.51882 1.56952 1.57379 1.58463 1.60037 1.61929 1.62914 1.63354 1.64817 1.65627 1.65651 1.67761 1.71272 1.74051 1.76881 1.78332 1.80885 1.81103 1.83993 1.85598 1.88663 1.88989 1.95315 1.95918 1.96426 1.96681 1.97969 2.03023 2.03631 2.05858 2.08221 2.10662 2.16625 2.19803 2.19938 2.21764 2.27856 2.28138 2.31700 2.37729 2.42202 2.43524 2.46788 2.49538 2.55401 2.56479 2.56886 2.57125 2.61884 2.62921 2.63531 2.66046 2.66788 2.68079 2.69162 2.73043 2.73420 2.74501 2.74947 2.76476 2.79530 2.84011 2.84764 2.89776 2.90671 2.94759 2.95984 2.98041 3.01105 3.02043 3.05365 3.15977 3.22278 3.23567 3.28249 3.43815 3.44510 3.55691 3.61221 3.71638 3.74170 3.89266 3.90081 3.92160 3.93769 4.04892 4.15536 4.19222 4.34563 4.35613 4.87559 23.65520 24.00378 24.02070 24.09978 24.10079 24.17483 24.17888 24.26227 -0.2599 0.4503 -0.0025 0.5199 -44.8364 -43.2689 -53.0767 0.4659 0.0065 -0.0090 2.2243 3.7917 -6.0160 0.4659 0.0065 -0.0090 -151.7654 -201.7776 0.0372 -49.9038 -67.2132 0.0473 -64.0637 -75.3036 0.0801 -0.0022 -1107.8203 -1166.7658 -75.3324 -323.7546 0.1496 -328.1913 0.4191 0.2343 0.1919 -378.9337 -225.6024 -219.1575 0.0786 -0.1074 -122.0005 0 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;11;15;7;8;9;10;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6733,-.0688,-.108;2.0608,-.0711,-.1325;2.7675,1.129,-.0625;2.0894,2.3413,.0323;.6907,2.324,.0564;-.0316,1.1361,-.0129;.1269,-1.005,-.1622;2.5986,-1.0096,-.2056;3.852,1.1207,-.0811;.154,3.2661,.132;2.8313,3.6516,.1042;2.5481,4.2116,.9984;3.9099,3.4927,.1285;2.5993,4.2774,-.7612;-1.5388,1.1353,.0114;-1.9326,2.1466,.1172;-1.9417,.7076,-.9099;-1.9143,.5338,.8426; 0.000000 1.387659 0.000000 2.412923 1.394474 0.000000 2.798921 2.418265 1.392324 0.000000 2.398525 2.765763 2.399013 1.399068 0.000000 1.399185 2.418595 2.799510 2.439981 1.392002 0.000000 1.085296 2.147755 3.396508 3.884214 3.383416 2.152047 0.000000 2.145045 1.084091 2.149940 3.397695 3.849853 3.399822 2.472131 0.000000 3.394094 2.152138 1.084772 2.147025 3.385430 3.884271 4.289725 2.474754 0.000000 3.383618 3.852616 3.381604 2.147315 1.086855 2.142988 4.281226 4.936706 4.280621 0.000000 4.306238 3.809015 2.528950 1.507446 2.519377 3.812884 5.391531 4.677236 2.735298 2.705094 0.000000 4.802170 4.456252 3.267452 2.154430 2.810748 4.139599 5.866974 5.358403 3.524139 2.715918 1.092461 0.000000 4.818297 4.023497 2.632303 2.156155 3.425554 4.594471 5.884288 4.701240 2.382019 3.762713 1.090451 1.768639 0.000000 4.798535 4.426627 3.229404 2.153590 2.850844 4.165325 5.863046 5.316067 3.463622 2.792912 1.092825 1.761563 1.767653 0.000000 2.521470 3.799117 4.306938 3.823522 2.527010 1.507435 2.717592 4.665394 5.391694 2.724058 5.043697 5.209672 5.937996 5.253034 0.000000 3.427840 4.574732 4.812374 4.027677 2.630011 2.156888 3.775201 5.531547 5.878311 2.367999 4.996056 5.011716 5.995594 5.084362 1.090466 0.000000 2.843294 4.150972 4.803319 4.450483 3.236641 2.153315 2.787674 4.905026 5.867280 3.467454 5.698884 6.006458 6.563234 5.778111 1.092705 1.768015 0.000000 2.821806 4.137374 4.805429 4.466923 3.257081 2.153834 2.746571 4.883337 5.869257 3.499689 5.725965 5.784702 6.571606 6.079418 1.092531 1.768509 1.761338 0.000000 3.5883646 1.7674839 1.2018091 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= 254 254 254 254 254 MxSgAt= 18 MxSgA2= 18. 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= 254 254 254 254 254 MxSgAt= 18 MxSgA2= 18. 1 -1.02241357e-01 1.77155299e-01 -9.88642980e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 1 1 1 1 6 1 1 1 6 1 1 1 0.001616669 -0.005881502 -0.000038873 0.003552202 -0.006505409 0.000077385 0.004216130 -0.003910146 -0.000058585 0.011185235 0.017324568 -0.000011507 0.000457024 -0.001008071 -0.000002306 -0.020700281 -0.000571341 0.000045301 0.004626410 0.008964105 0.000029899 -0.005075819 0.008833475 -0.000038579 -0.010121891 0.000472095 0.000005942 0.004448325 -0.007654754 0.000046075 -0.015740519 -0.029866627 -0.000006387 -0.002682712 0.009680538 0.011212963 0.013975934 -0.000272510 0.000004331 -0.002674810 0.009676718 -0.011219799 0.033761263 -0.001361533 0.000186951 -0.007030574 0.007530005 0.010913235 -0.007050080 0.006785364 -0.011511368 -0.006762505 -0.012234976 0.000365321 0.033761263 0.009570785 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) Closed 1 1 1 -310.813842944704 -310.813853028662 -0.000010083958 -310.813853509899 -0.000000481237 -310.813853516757 -0.000000006858 -310.813853520060 -0.000000003303 -310.813853520207 -0.000000000147 -310.813853520229 -0.000000000023 -310.813853520234 -0.000000000004 -310.813853520238 -0.000000000004 -310.813853520 9 3.094488816515e+02 -1.403273787664e+03 4.415180995456e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294833824 LenY= 4294768867 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 /opt/software/gaussian/g16_avx/g16/l716.exe) PT10737.100S 2026-02-27T15:17:27.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H C H H H C H H H -1.452487 0.283161 -1.454108 1.238393 -0.575968 1.241219 0.158467 0.240786 0.158300 0.204359 -0.535527 0.170403 0.173750 0.170459 -0.535596 0.168477 0.172288 0.173625 -0.00000 -10.53620 -10.53147 -10.53133 -0.96622 -0.88157 -0.85700 -0.78289 -0.77053 -0.68054 -0.65069 -0.57851 -0.54002 -0.51425 -0.49489 -0.48019 -0.47623 -0.46829 -0.46051 -0.43651 -0.41355 -0.39463 -0.39327 -0.30145 -0.29229 -0.00130 0.01098 0.01231 0.01436 0.01961 0.03075 0.03100 0.03401 0.04892 0.05020 0.05484 0.06902 0.07716 0.08258 0.09108 0.10570 0.10940 0.11280 0.11683 0.12563 0.13404 0.13651 0.13678 0.14093 0.14449 0.15257 0.15336 0.15745 0.15946 0.16925 0.17329 0.17969 0.18061 0.19088 0.19491 0.19783 0.20034 0.21746 0.22336 0.23306 0.23772 0.24585 0.25041 0.25635 0.25941 0.26248 0.27441 0.28943 0.29422 0.30229 0.31258 0.32531 0.33991 0.34234 0.35239 0.35642 0.36956 0.39357 0.40083 0.42922 0.44249 0.47450 0.48710 0.49337 0.53428 0.54356 0.57260 0.57729 0.58804 0.60774 0.61402 0.63052 0.63225 0.63789 0.63972 0.64988 0.66592 0.68836 0.70254 0.70513 0.71270 0.71891 0.73279 0.73679 0.74495 0.75081 0.79624 0.79919 0.82941 0.83707 0.84719 0.87051 0.90117 0.91734 0.93165 0.93795 0.95609 0.97420 0.97837 0.98459 0.98988 1.04858 1.05935 1.06201 1.07010 1.08166 1.12188 1.15362 1.18485 1.19401 1.36207 1.38849 1.40074 1.43402 1.46019 1.47274 1.51007 1.51061 1.51497 1.57077 1.58696 1.59344 1.59880 1.60013 1.62763 1.63448 1.64758 1.65488 1.66592 1.68764 1.71385 1.74445 1.75920 1.78980 1.80629 1.83055 1.84037 1.85150 1.85906 1.91101 1.94867 1.95330 1.96653 1.96746 2.00217 2.02013 2.05170 2.05630 2.06545 2.12101 2.17285 2.20102 2.20183 2.22492 2.27597 2.28539 2.33282 2.34323 2.43855 2.45297 2.46751 2.51362 2.52022 2.52719 2.56431 2.56685 2.57697 2.61235 2.61961 2.65588 2.66024 2.68181 2.69728 2.72087 2.74461 2.75336 2.76205 2.78052 2.80450 2.82455 2.87537 2.89682 2.90737 2.96642 2.97359 2.98935 3.01370 3.02574 3.05471 3.16200 3.24405 3.28784 3.29391 3.44202 3.45742 3.57969 3.62581 3.72910 3.76080 3.84498 3.84542 3.88288 3.89535 4.07164 4.16732 4.20158 4.36931 4.38817 4.87259 23.68196 24.01326 24.02888 24.07242 24.08102 24.17357 24.18402 24.27567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H C H H H C H H H -0.658168 0.297055 -1.515808 1.300293 -1.516953 1.441229 0.195918 0.226396 0.156888 0.150841 -0.554289 0.174361 0.176501 0.181231 -0.588683 0.182991 0.176990 0.173207 -0.00000 -1.09301702e-01 1.43325835e-01 6.84324867e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2778 0.3643 0.0174 0.4585 -44.7431 -43.5253 -53.0696 0.6761 -0.0917 0.5804 2.3695 3.5874 -5.9569 0.6761 -0.0917 0.5804 -152.6605 -200.7063 2.0820 -48.8571 -66.6109 0.0363 -64.0807 -76.8781 1.6837 0.6937 -1107.3421 -1155.1143 -78.2721 -323.9345 0.1983 -325.7732 -8.6027 3.4664 -13.1505 -374.7142 -225.9056 -222.1577 -2.6196 0.7315 -120.1127 0 -310.8138535 8.094E-9 6.382E-6 1.76169,2.6671136,-4.4288036,0.5026458,-0.0682009,0.4314815 C01 [X(C8H10)] -0.1093017 0.1433258 0.0068432 0.000002687 -0.000004724 -0.000001276 0.000005582 0.000012478 0.000002147 0.000001258 -0.000019754 0.000001650 -0.000008017 0.000010661 0.000004078 0.000009190 0.000008520 -0.000002421 -0.000003226 -0.000013078 -0.000009389 -0.000001094 0.000001477 -0.000004446 0.000002314 -0.000000296 -0.000004383 0.000001300 0.000002905 -0.000003768 -0.000001840 0.000001534 0.000001115 0.000008044 0.000009346 0.000000559 -0.000003520 -0.000006213 0.000005322 -0.000002612 -0.000002186 0.000000693 -0.000004124 -0.000000489 0.000002397 -0.000017149 0.000000099 0.000015154 0.000003714 -0.000001989 0.000000060 0.000003516 0.000000583 -0.000005974 0.000003976 0.000001126 -0.000001516 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;11;15;7;8;9;10;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6733,-.0688,-.108;2.0608,-.0711,-.1325;2.7675,1.129,-.0625;2.0894,2.3413,.0323;.6907,2.324,.0564;-.0316,1.1361,-.0129;.1269,-1.005,-.1622;2.5986,-1.0096,-.2056;3.852,1.1207,-.0811;.154,3.2661,.132;2.8313,3.6516,.1042;2.5481,4.2116,.9984;3.9099,3.4927,.1285;2.5993,4.2774,-.7612;-1.5388,1.1353,.0114;-1.9326,2.1466,.1172;-1.9417,.7076,-.9099;-1.9143,.5338,.8426; Gaussian 16 GINC-NODE001 QSB14101 m-xylene ES64L-G16RevC.01 RM062X GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/GenECP Freq 0 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;11;15;7;8;9;10;12;13;14;16;17;18/rA:18nC0C0C0C0C0C0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6733,-.0688,-.108;2.0608,-.0711,-.1325;2.7675,1.129,-.0625;2.0894,2.3413,.0323;.6907,2.324,.0564;-.0316,1.1361,-.0129;.1269,-1.005,-.1622;2.5986,-1.0096,-.2056;3.852,1.1207,-.0811;.154,3.2661,.132;2.8313,3.6516,.1042;2.5481,4.2116,.9984;3.9099,3.4927,.1285;2.5993,4.2774,-.7612;-1.5388,1.1353,.0114;-1.9326,2.1466,.1172;-1.9417,.7076,-.9099;-1.9143,.5338,.8426; m-xylene 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 18 12 12 12 12 12 12 1 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 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 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 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: "mXyH_s.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 15 15 15 2 6 7 3 8 4 9 5 11 6 10 15 12 13 14 16 17 18 1.3877 1.3992 1.0853 1.3945 1.0841 1.3923 1.0848 1.3991 1.5074 1.392 1.0869 1.5074 1.0925 1.0905 1.0928 1.0905 1.0927 1.0925 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 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 A29 A30 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 12 12 13 6 6 6 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 15 15 15 15 15 15 6 7 7 3 8 8 4 9 9 5 11 11 6 10 10 5 15 15 12 13 14 13 14 14 16 17 18 17 18 18 120.4217 120.0739 119.5044 120.2909 119.9125 119.7966 120.3981 119.9503 119.6516 118.5056 121.3614 120.1328 121.903 118.9554 119.1416 118.4807 120.2914 121.2279 110.9137 111.1748 110.8243 108.2349 107.4336 108.1202 111.2338 110.8102 110.8624 108.1602 108.217 107.4172 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 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 D33 D34 D35 D36 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 11 11 3 3 3 5 5 5 4 4 10 10 1 1 1 5 5 5 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 6 6 6 6 15 15 15 15 15 15 3 8 3 8 5 15 5 15 4 9 4 9 5 11 5 11 6 10 6 10 12 13 14 12 13 14 1 15 1 15 16 17 18 16 17 18 -0.0013 179.9483 -179.9645 -0.0148 -0.0159 179.9056 179.9474 -0.1311 -0.0174 179.9403 -179.9671 -0.0094 0.0523 -179.7747 -179.9055 0.2675 -0.0711 179.8934 179.7581 -0.2774 -123.6995 -3.2177 117.0591 56.4763 176.9581 -62.7652 0.0529 -179.8678 -179.9115 0.1678 178.3594 -61.2834 57.8952 -1.7213 118.6359 -122.1855 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|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. 0.00000 0.00022 0.01667 0.01678 0.01776 0.02049 0.02135 0.02432 0.02509 0.02575 0.02894 0.05616 0.05634 0.05792 0.05802 0.10935 0.11753 0.11855 0.12082 0.12178 0.12527 0.14234 0.14394 0.14514 0.14540 0.18084 0.18356 0.19058 0.19556 0.20517 0.28357 0.32152 0.32493 0.33916 0.33925 0.34416 0.34440 0.35075 0.35113 0.35681 0.36026 0.36158 0.36345 0.42199 0.42756 0.47856 0.48122 0.51701 Angle between quadratic step and forces= 88.02 degrees. 1 2 3 0.01722041 0.00037590 0.00000013 0.00036328 0.00000028 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 A29 A30 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 D33 D34 D35 D36 2.62230 2.64408 2.05091 2.63517 2.04863 2.63111 2.04992 2.64385 2.84866 2.63050 2.05386 2.84864 2.06445 2.06065 2.06514 2.06068 2.06491 2.06458 2.10175 2.09569 2.08574 2.09947 2.09287 2.09085 2.10134 2.09353 2.08831 2.06831 2.11816 2.09671 2.12761 2.07616 2.07941 2.06788 2.09948 2.11583 1.93581 1.94037 1.93425 1.88905 1.87507 1.88705 1.94140 1.93400 1.93491 1.88775 1.88874 1.87478 -0.00002 3.14069 -3.14097 -0.00026 -0.00028 3.13994 3.14068 -0.00229 -0.00030 3.14055 -3.14102 -0.00016 0.00091 -3.13766 -3.13994 0.00467 -0.00124 3.13973 3.13737 -0.00484 -2.15896 -0.05616 2.04307 0.98570 3.08850 -1.09546 0.00092 -3.13928 -3.14005 0.00293 3.11296 -1.06960 1.01046 -0.03004 2.07059 -2.13254 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -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 0.00000 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 -0.00003 0.00005 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00003 -0.00027 0.00028 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00004 0.00001 -0.00001 -0.00000 -0.00001 -0.00006 0.00007 -0.00014 -0.00001 0.00006 -0.00006 0.00002 0.00015 -0.00001 0.00061 -0.00062 0.00083 -0.00070 -0.00011 -0.00033 0.00038 -0.00068 0.00003 0.00081 0.00371 0.00116 0.00406 -0.00012 0.00061 -0.00083 -0.00010 0.00007 0.00016 -0.00066 -0.00056 0.00044 0.00073 0.00035 0.00064 0.00590 0.00571 0.00593 0.00600 0.00581 0.00603 -0.00088 -0.00380 -0.00117 -0.00410 0.04560 0.04705 0.04691 0.04858 0.05003 0.04989 -0.00003 0.00005 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00003 -0.00027 0.00028 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00004 0.00001 -0.00001 -0.00000 -0.00001 -0.00006 0.00007 -0.00014 -0.00001 0.00006 -0.00006 0.00002 0.00015 -0.00001 0.00061 -0.00062 0.00083 -0.00070 -0.00011 -0.00033 0.00038 -0.00068 0.00003 0.00081 0.00371 0.00116 0.00406 -0.00012 0.00061 -0.00083 -0.00010 0.00007 0.00016 -0.00066 -0.00056 0.00044 0.00073 0.00035 0.00064 0.00590 0.00571 0.00593 0.00600 0.00581 0.00603 -0.00088 -0.00380 -0.00117 -0.00410 0.04560 0.04705 0.04691 0.04858 0.05003 0.04989 2.62226 2.64413 2.05092 2.63520 2.04864 2.63110 2.04992 2.64389 2.84867 2.63049 2.05386 2.84865 2.06449 2.06064 2.06511 2.06066 2.06464 2.06487 2.10175 2.09571 2.08573 2.09949 2.09287 2.09083 2.10134 2.09354 2.08831 2.06831 2.11820 2.09667 2.12762 2.07616 2.07941 2.06787 2.09942 2.11590 1.93567 1.94036 1.93430 1.88899 1.87509 1.88720 1.94138 1.93461 1.93430 1.88858 1.88804 1.87468 -0.00035 3.14107 3.14153 -0.00023 0.00053 -3.13953 -3.14135 0.00177 -0.00042 3.14116 3.14134 -0.00026 0.00098 -3.13750 -3.14060 0.00411 -0.00080 3.14047 3.13772 -0.00420 -2.15306 -0.05045 2.04900 0.99169 3.09431 -1.08943 0.00005 3.14010 -3.14122 -0.00117 -3.12462 -1.02255 1.05738 0.01854 2.12062 -2.08265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.082510 0.017222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.004142e-08 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.387659 0.000000 2.412923 1.394474 0.000000 2.798921 2.418265 1.392324 0.000000 2.398525 2.765763 2.399013 1.399068 0.000000 1.399185 2.418595 2.799510 2.439981 1.392002 0.000000 1.085296 2.147755 3.396508 3.884214 3.383416 2.152047 0.000000 2.145045 1.084091 2.149940 3.397695 3.849853 3.399822 2.472131 0.000000 3.394094 2.152138 1.084772 2.147025 3.385430 3.884271 4.289725 2.474754 0.000000 3.383618 3.852616 3.381604 2.147315 1.086855 2.142988 4.281226 4.936706 4.280621 0.000000 4.306238 3.809015 2.528950 1.507446 2.519377 3.812884 5.391531 4.677236 2.735298 2.705094 0.000000 4.802170 4.456252 3.267452 2.154430 2.810748 4.139599 5.866974 5.358403 3.524139 2.715918 1.092461 0.000000 4.818297 4.023497 2.632303 2.156155 3.425554 4.594471 5.884288 4.701240 2.382019 3.762713 1.090451 1.768639 0.000000 4.798535 4.426627 3.229404 2.153590 2.850844 4.165325 5.863046 5.316067 3.463622 2.792912 1.092825 1.761563 1.767653 0.000000 2.521470 3.799117 4.306938 3.823522 2.527010 1.507435 2.717592 4.665394 5.391694 2.724058 5.043697 5.209672 5.937996 5.253034 0.000000 3.427840 4.574732 4.812374 4.027677 2.630011 2.156888 3.775201 5.531547 5.878311 2.367999 4.996056 5.011716 5.995594 5.084362 1.090466 0.000000 2.843294 4.150972 4.803319 4.450483 3.236641 2.153315 2.787674 4.905026 5.867280 3.467454 5.698884 6.006458 6.563234 5.778111 1.092705 1.768015 0.000000 2.821806 4.137374 4.805429 4.466923 3.257081 2.153834 2.746571 4.883337 5.869257 3.499689 5.725965 5.784702 6.571606 6.079418 1.092531 1.768509 1.761338 0.000000 3.5883646 1.7674839 1.2018091 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= 254 254 254 254 254 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -310.813853520238 -310.813853520 1 3.094488815352e+02 -1.403273787029e+03 4.415180990273e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294833824 LenY= 4294768867 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5561 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=470193778. 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= 30381 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.10D-14 1.75D-09 XBig12= 7.09D+01 3.54D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.10D-14 1.75D-09 XBig12= 8.04D+00 4.57D-01. 54 vectors produced by pass 2 Test12= 1.10D-14 1.75D-09 XBig12= 8.20D-02 4.44D-02. 54 vectors produced by pass 3 Test12= 1.10D-14 1.75D-09 XBig12= 4.28D-04 2.76D-03. 54 vectors produced by pass 4 Test12= 1.10D-14 1.75D-09 XBig12= 1.93D-06 1.98D-04. 54 vectors produced by pass 5 Test12= 1.10D-14 1.75D-09 XBig12= 6.87D-09 1.07D-05. 35 vectors produced by pass 6 Test12= 1.10D-14 1.75D-09 XBig12= 2.59D-11 6.16D-07. 4 vectors produced by pass 7 Test12= 1.10D-14 1.75D-09 XBig12= 9.39D-14 3.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 363 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.477 6.146 121.597 -0.580 3.361 69.572 130.423 2.339 130.271 -0.766 3.483 77.636 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) PT3794.400S 2026-02-27T15:25:25.000 -10.53620 -10.53147 -10.53133 -0.96622 -0.88157 -0.85700 -0.78289 -0.77053 -0.68054 -0.65069 -0.57851 -0.54002 -0.51425 -0.49489 -0.48019 -0.47623 -0.46829 -0.46051 -0.43651 -0.41355 -0.39463 -0.39327 -0.30145 -0.29229 -0.00130 0.01098 0.01231 0.01436 0.01961 0.03075 0.03100 0.03401 0.04892 0.05020 0.05484 0.06902 0.07716 0.08258 0.09108 0.10570 0.10940 0.11280 0.11683 0.12563 0.13404 0.13651 0.13678 0.14093 0.14449 0.15257 0.15336 0.15745 0.15946 0.16925 0.17329 0.17969 0.18061 0.19088 0.19491 0.19783 0.20034 0.21746 0.22336 0.23306 0.23772 0.24585 0.25041 0.25635 0.25941 0.26248 0.27441 0.28943 0.29422 0.30229 0.31258 0.32531 0.33991 0.34234 0.35239 0.35642 0.36956 0.39357 0.40083 0.42922 0.44249 0.47450 0.48710 0.49337 0.53428 0.54356 0.57260 0.57729 0.58804 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3.45742 3.57969 3.62581 3.72910 3.76080 3.84498 3.84542 3.88288 3.89535 4.07164 4.16732 4.20158 4.36931 4.38817 4.87259 23.68196 24.01326 24.02888 24.07242 24.08102 24.17357 24.18402 24.27567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H C H H H C H H H -0.658168 0.297055 -1.515808 1.300293 -1.516953 1.441229 0.195918 0.226396 0.156888 0.150841 -0.554289 0.174361 0.176501 0.181231 -0.588683 0.182991 0.176990 0.173207 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 15 C C C C C C C C -0.462249 0.523451 -1.358921 1.300293 -1.366112 1.441229 -0.022196 -0.055496 -0.00000 -1.09302339e-01 1.43325856e-01 6.84311640e-03 1.26476972e+02 6.14552126e+00 1.21597409e+02 -5.79614599e-01 3.36110318e+00 6.95718262e+01 -2.4791 -0.0007 -0.0007 -0.0006 7.8982 13.9214 18.4678 57.7943 197.6881 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 37 38 39 40 41 42 43 44 45 46 47 48 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