Gaussian 16 GINC-NODE034 QSB14101 2-iodo-m-xylene ES64L-G16RevC.01 23-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RM062X GenECP FOpt #pnosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) opt freq=noraman temperature=403.15 222.99007 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;10;14;18;7;8;9;11;12;13;15;16;17/rA:18nC0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0I0/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;3.2016,4.4142,.0086; g16 Output=mXyI_s.log nprocshared=8 mem=32GB chk=mXyI_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 2-iodo-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 12 1 1 1 12 1 1 1 127 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 126.9004000 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 5 -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 10 10 10 14 14 14 2 6 7 3 8 4 14 5 18 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 2.1 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|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 5 5 5 11 11 12 3 3 3 15 15 16 1 1 1 2 2 2 3 3 3 4 4 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 18 18 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 119.993 119.994 119.9811 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 14 14 2 2 2 4 4 4 3 3 18 18 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 3 3 4 4 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 4 4 14 14 14 14 14 14 5 5 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 18 5 18 15 16 17 15 16 17 6 10 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 -179.9964 -179.9846 -0.0151 118.3956 -121.6044 -1.6044 -61.5857 58.4143 178.4143 0.0131 -179.9995 -179.9563 0.0311 -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|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 9 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00274 0.01402 0.01426 0.01892 0.02143 0.02155 0.02156 0.02158 0.02177 0.02716 0.06837 0.06885 0.06947 0.06986 0.13471 0.14587 0.15636 0.15934 0.16000 0.16001 0.16005 0.16014 0.16045 0.16063 0.21969 0.22025 0.23424 0.24577 0.26457 0.27592 0.28507 0.32520 0.33722 0.33753 0.34316 0.36776 0.37061 0.37213 0.37240 0.37438 0.37842 0.41347 0.43819 0.45045 0.46550 0.47810 0.54884 -5.51500737e-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 2.62231 2.62214 2.04738 2.64065 2.04888 2.64347 2.84345 2.64336 4.04984 2.64079 2.84341 2.04888 2.05908 2.06438 2.06439 2.06440 2.06441 2.05908 2.09202 2.09552 2.09565 2.11658 2.09509 2.07152 2.04584 2.08802 2.14933 2.14952 2.06686 2.06681 2.04582 2.14933 2.08803 2.11659 2.09516 2.07144 1.92461 1.93877 1.93878 1.89436 1.89431 1.87132 1.93889 1.93873 1.92460 1.87143 1.89427 1.89425 -0.00038 3.14134 3.14104 -0.00042 0.00034 -3.14129 -3.14109 0.00047 -0.00013 3.14135 3.14134 -0.00037 0.00071 -3.14040 -3.14076 0.00131 2.10034 -2.10132 -0.00055 -1.04137 1.04016 3.14092 -0.00076 3.14090 3.14036 -0.00117 0.00021 -3.14135 -3.14144 0.00018 -3.14051 -1.03956 1.04179 0.00115 2.10210 -2.09973 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00002 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 -0.00001 0.00000 -0.00002 0.00002 -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 0.00001 -0.00001 -0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00003 0.00004 -0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00006 0.00005 0.00005 0.00007 0.00007 0.00007 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00035 -0.00037 -0.00035 -0.00035 -0.00037 -0.00035 -0.00004 0.00003 0.00000 0.00004 0.00000 -0.00005 -0.00001 0.00004 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00000 0.00003 -0.00003 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00004 0.00001 0.00001 -0.00004 -0.00004 0.00000 -0.00002 -0.00000 0.00005 0.00003 0.00005 -0.00000 -0.00007 0.00000 -0.00007 -0.00001 0.00001 0.00005 0.00008 0.00005 0.00003 0.00002 -0.00002 -0.00004 -0.00005 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00005 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00005 -0.00001 0.00005 0.00001 0.00002 -0.00006 -0.00005 0.00006 0.00004 0.00005 0.00012 0.00010 0.00012 0.00001 -0.00005 -0.00001 -0.00007 -0.00001 0.00002 0.00005 0.00007 -0.00030 -0.00034 -0.00033 -0.00036 -0.00041 -0.00039 2.62228 2.62217 2.04738 2.64068 2.04888 2.64342 2.84344 2.64340 4.04983 2.64076 2.84340 2.04888 2.05908 2.06438 2.06437 2.06439 2.06440 2.05908 2.09202 2.09554 2.09562 2.11657 2.09512 2.07149 2.04584 2.08802 2.14932 2.14953 2.06682 2.06684 2.04581 2.14934 2.08803 2.11660 2.09514 2.07145 1.92462 1.93876 1.93881 1.89433 1.89431 1.87132 1.93891 1.93872 1.92462 1.87140 1.89425 1.89425 -0.00037 3.14135 3.14106 -0.00041 0.00034 -3.14131 -3.14109 0.00045 -0.00014 3.14140 3.14132 -0.00032 0.00072 -3.14038 -3.14082 0.00126 2.10040 -2.10128 -0.00050 -1.04125 1.04026 3.14104 -0.00075 3.14085 3.14035 -0.00124 0.00020 -3.14133 -3.14140 0.00025 -3.14081 -1.03991 1.04146 0.00079 2.10169 -2.10013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000630 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.376722e-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 10 10 10 14 14 14 2 6 7 3 8 4 14 5 18 6 10 9 11 12 13 15 16 17 1.3877 1.3876 1.0834 1.3974 1.0842 1.3989 1.5047 1.3988 2.1431 1.3974 1.5047 1.0842 1.0896 1.0924 1.0924 1.0924 1.0924 1.0896 -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 5 5 5 11 11 12 3 3 3 15 15 16 1 1 1 2 2 2 3 3 3 4 4 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 18 18 6 10 10 5 9 9 11 12 13 12 13 13 15 16 17 16 17 17 119.8641 120.0642 120.0717 121.2709 120.0397 118.6893 117.2178 119.635 123.1473 123.1586 118.4221 118.4193 117.2168 123.1477 119.6355 121.2718 120.0436 118.6847 110.2719 111.0835 111.0838 108.539 108.5361 107.2188 111.09 111.0808 110.2714 107.2248 108.5336 108.5324 -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 14 14 2 2 2 4 4 4 3 3 18 18 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 3 3 4 4 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 4 4 14 14 14 14 14 14 5 5 5 5 6 6 6 6 10 10 10 10 10 3 8 3 8 5 9 5 9 4 14 4 14 5 18 5 18 15 16 17 15 16 17 6 10 6 10 1 9 1 9 11 12 13 11 12 -0.0218 179.9857 179.9685 -0.0239 0.0193 -179.9826 -179.9711 0.0271 -0.0073 179.9862 179.9853 -0.0212 0.0409 -179.9316 -179.9524 0.0752 120.3408 -120.3966 -0.0316 -59.6661 59.5965 179.9615 -0.0433 179.9605 179.9292 -0.067 0.0122 -179.986 -179.9915 0.0103 -179.9379 -59.5625 59.6903 0.066 120.4413 -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 11 12 13 15 16 17 1 2 3 4 5 6 10 14 6-311++G(d,p) 18 SDD 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. 18 53 7 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 3.5112000 1.7556000 83.11386300 5.20187600 0.00000000 0.00000000 P - G 2 2 2.9688000 1.4844000 82.81110900 3.37968200 0.00000000 0.00000000 D - G 2 2 1.9066000 0.9533000 10.30427700 7.58803200 0.00000000 0.00000000 F - G 2 2.3075000 -21.47793600 0.00000000 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 0 222.99007 AuxInfo=1/0/N:1;2;3;4;5;6;10;14;18;7;8;9;11;12;13;15;16;17/rA:18nC0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0I0/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;3.2016,4.4142,.0086; 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 4.890065 4.362892 3.047284 2.100000 3.047437 4.363383 5.989675 5.211175 5.211477 3.252196 4.219489 3.560598 2.688330 3.251080 3.107402 3.059669 4.320346 0.000000 1.7576460 0.7275812 0.5178173 -10.55032 -10.53113 -10.52977 -0.98095 -0.88921 -0.87435 -0.80186 -0.77981 -0.76143 -0.66597 -0.66510 -0.57091 -0.55604 -0.50876 -0.50170 -0.49117 -0.48008 -0.47326 -0.45382 -0.45138 -0.42837 -0.40127 -0.38714 -0.35083 -0.31081 -0.30387 -0.28689 -0.00432 -0.00139 0.00900 0.01098 0.01341 0.01732 0.03005 0.03068 0.03737 0.04618 0.05443 0.05944 0.06155 0.06552 0.07901 0.08859 0.09070 0.09536 0.10369 0.10760 0.12027 0.12395 0.12961 0.13191 0.13416 0.13980 0.14635 0.15142 0.15708 0.16090 0.16393 0.16620 0.17015 0.17744 0.18268 0.18621 0.19385 0.20164 0.20657 0.21050 0.21514 0.22892 0.23344 0.24119 0.24850 0.25037 0.25605 0.26306 0.27610 0.28028 0.29149 0.29622 0.30954 0.31825 0.32421 0.33414 0.33609 0.35757 0.37042 0.38243 0.41500 0.41757 0.47479 0.47872 0.49809 0.50384 0.52293 0.53330 0.56856 0.57433 0.57960 0.58992 0.60991 0.61760 0.62117 0.63690 0.63950 0.66156 0.67617 0.67988 0.69003 0.69500 0.70655 0.72030 0.73128 0.73908 0.74854 0.75695 0.78483 0.78789 0.81616 0.82930 0.83774 0.87126 0.88782 0.89446 0.91406 0.91646 0.93510 0.95227 0.97515 0.99156 1.00783 1.01779 1.02824 1.05363 1.06717 1.11796 1.14364 1.17419 1.20484 1.22718 1.37464 1.39381 1.41028 1.42191 1.43218 1.47703 1.50716 1.51700 1.54056 1.56019 1.57016 1.59027 1.60067 1.61406 1.61910 1.62946 1.63759 1.65801 1.67120 1.70331 1.72028 1.74239 1.76314 1.77782 1.78187 1.83077 1.84879 1.86270 1.87436 1.89657 1.93915 1.94721 1.95753 1.95979 1.98729 2.00184 2.03785 2.05434 2.09331 2.13847 2.18318 2.19806 2.23892 2.24112 2.26768 2.32484 2.35705 2.38737 2.41125 2.45924 2.51904 2.55518 2.55798 2.56335 2.58957 2.60538 2.61373 2.62909 2.64889 2.65892 2.66681 2.70637 2.72201 2.73365 2.73913 2.75967 2.79502 2.82270 2.82628 2.88295 2.89041 2.91808 2.97104 2.97485 2.99770 3.01223 3.11546 3.15063 3.22757 3.23531 3.27254 3.42818 3.45020 3.56224 3.63161 3.70202 3.88028 3.88901 3.90047 3.92135 3.96392 4.08537 4.14309 4.31525 4.34151 4.85230 16.04695 23.56899 23.98625 23.98750 24.05840 24.09064 24.14646 24.16731 24.23751 -0.6565 -1.0427 0.0214 1.2324 -65.4931 -69.1377 -73.1299 -4.9143 -0.0025 0.0268 3.7604 0.1159 -3.8763 -4.9143 -0.0025 0.0268 -418.4022 -517.0649 -1.3180 -153.3739 -178.9141 -0.9896 -152.2298 -180.2482 -0.7291 -0.3458 -2785.3026 -3760.5092 -114.1207 -1179.8781 -3.1671 -1159.7809 -6.9766 -4.6525 -1.6397 -1104.0395 -511.6721 -683.7326 -3.1457 -3.7752 -410.5745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.99007 AuxInfo=1/0/N:1;2;3;4;5;6;10;14;18;7;8;9;11;12;13;15;16;17/rA:18nC0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0I0/rB:;;;;;;;;;;;;;;;;;/rC:.7668,.1982,-.0541;2.1541,.1993,-.0193;2.8776,1.394,.0249;2.1451,2.5857,.0324;.7472,2.6248,-.001;.0745,1.4007,-.0446;.2255,-.7396,-.0886;2.6979,-.7386,-.0264;-1.0094,1.4032,-.0714;-.0404,3.9068,.0081;-1.1086,3.6938,-.0217;.1721,4.4923,.9055;.2135,4.5301,-.8524;4.3813,1.3522,.0619;4.8103,1.875,-.7961;4.7658,1.8377,.9618;4.7307,.3202,.0488;3.216,4.4409,.0975; 0.000000 1.387667 0.000000 2.427215 1.397372 0.000000 2.758101 2.386955 1.398864 0.000000 2.427214 2.803987 2.460483 1.398804 0.000000 1.387579 2.401787 2.803975 2.386957 1.397447 0.000000 1.083424 2.146108 3.405694 3.841526 3.405754 2.146107 0.000000 2.146508 1.084220 2.140752 3.370471 3.888207 3.385162 2.473191 0.000000 2.146470 3.385203 3.888196 3.370435 2.140771 1.084221 2.473289 4.281782 0.000000 3.795899 4.308338 3.850893 2.553900 1.504666 2.509254 4.655011 5.392523 2.685679 0.000000 3.967014 4.780826 4.602302 3.437653 2.141821 2.580395 4.630272 5.842577 2.293220 1.089619 0.000000 4.439957 4.817979 4.206510 2.879238 2.154064 3.235736 5.325769 5.883044 3.448517 1.092421 1.771322 0.000000 4.439446 4.818234 4.207400 2.880042 2.154072 3.234962 5.324815 5.883356 3.447146 1.092426 1.771293 1.758783 0.000000 3.795937 2.509204 1.504689 2.553967 3.850900 4.308349 4.654962 2.685690 5.392536 5.106863 5.968972 5.318719 5.320235 0.000000 4.439738 3.235184 2.154175 2.880046 4.207434 4.818406 5.325082 3.447487 5.883537 5.320162 6.240252 5.590916 5.308759 1.092433 0.000000 4.439747 3.235410 2.154064 2.879472 4.206580 4.817897 5.325405 3.448144 5.882942 5.318913 6.238698 5.305880 5.591411 1.092437 1.758869 0.000000 3.967064 2.580356 2.141834 3.437720 4.602316 4.780827 4.630208 2.293237 5.842594 5.968974 6.744133 6.238647 6.240200 1.089621 1.771272 1.771263 0.000000 4.901183 4.374033 3.066494 2.143082 3.066405 4.374027 5.984607 5.206802 5.206729 3.301198 4.390337 3.149785 3.150459 3.301337 3.150235 3.150483 4.390476 0.000000 1.7362223 0.7206072 0.5124675 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 18 MxSgA2= 18. 1 -2.58296112e-01 -4.10249107e-01 8.41903079e-03 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 6 1 1 1 6 1 1 1 53 -0.004498115 -0.006012206 0.000352192 -0.004290180 -0.004037963 0.000182101 0.029867976 0.000208673 0.000289300 -0.011970962 -0.019686947 0.000061441 -0.012962830 0.027122554 -0.001101387 -0.001162988 -0.006839978 -0.000043880 0.005214046 0.009053945 -0.000052869 -0.004128149 0.009954223 -0.000113472 0.010440776 0.001477201 -0.000220061 0.012026755 -0.030277541 -0.004127627 -0.013268601 -0.000954116 -0.005269999 -0.002877024 0.006467982 0.014166847 0.001366749 0.010023087 -0.005293911 -0.033264012 -0.006908455 0.000309606 0.007127334 0.006998821 -0.011144004 0.007099136 0.007272254 0.010563143 0.005663151 -0.012659510 0.000217423 0.009616939 0.008797978 0.001225157 0.033264012 0.010907999 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) Closed 1 1 1 -321.582732931020 -321.582734130071 -0.000001199051 -321.582734182634 -0.000000052563 -321.582734184506 -0.000000001872 -321.582734185463 -0.000000000957 -321.582734185522 -0.000000000059 -321.582734185531 -0.000000000009 -321.582734185529 0.000000000002 -321.582734185533 -0.000000000005 -321.582734185535 -0.000000000002 -321.582734186 10 3.122451593893e+02 -1.521339478652e+03 4.970396682309e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294829676 LenY= 4294762671 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) PT4389.600S 2026-02-23T07:46:03.000 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 C H H H C H H H I -0.334217 -0.741787 0.180278 0.786150 -0.059130 -0.619517 0.232374 0.176085 0.197100 -0.516295 0.164654 0.213470 0.089386 -0.493127 0.164996 0.157252 0.184609 0.217719 -0.00000 -10.54851 -10.53771 -10.53771 -0.98298 -0.89540 -0.87372 -0.80234 -0.77904 -0.75717 -0.66832 -0.66777 -0.57415 -0.55715 -0.50908 -0.50650 -0.48652 -0.48026 -0.47778 -0.45235 -0.44588 -0.42538 -0.41392 -0.38134 -0.34715 -0.31058 -0.30432 -0.28769 -0.00739 -0.00173 0.00800 0.01038 0.01276 0.01653 0.02996 0.03228 0.03514 0.04813 0.05423 0.05519 0.06150 0.06599 0.07507 0.08779 0.09414 0.09770 0.09878 0.10582 0.12158 0.12205 0.12709 0.13157 0.13583 0.13970 0.14936 0.15515 0.15652 0.15813 0.16399 0.17283 0.17477 0.17537 0.17786 0.18075 0.18316 0.20447 0.20565 0.21658 0.21672 0.22738 0.22759 0.24150 0.24638 0.25357 0.25691 0.26135 0.27581 0.28634 0.29316 0.30513 0.31070 0.31684 0.32378 0.34186 0.35795 0.35838 0.37644 0.38916 0.41522 0.41772 0.47772 0.48217 0.48983 0.50373 0.51578 0.52855 0.56707 0.57741 0.58749 0.58952 0.61305 0.61600 0.62535 0.63546 0.64701 0.66484 0.67935 0.68030 0.68124 0.69579 0.69783 0.70842 0.72828 0.73392 0.74358 0.74999 0.78819 0.79984 0.81866 0.82257 0.83832 0.87946 0.88804 0.89472 0.90655 0.92338 0.94794 0.95911 0.98373 0.98811 1.00185 1.02788 1.03397 1.04375 1.05943 1.11921 1.15137 1.17838 1.20399 1.23832 1.38193 1.39769 1.39903 1.41609 1.43316 1.48822 1.50378 1.50723 1.50973 1.54403 1.57973 1.58216 1.58759 1.61584 1.62093 1.62739 1.63079 1.65403 1.66894 1.70593 1.72218 1.75325 1.76596 1.78550 1.78941 1.79379 1.82673 1.84357 1.88129 1.88843 1.93139 1.93814 1.96010 1.96488 1.98415 2.00967 2.03723 2.05112 2.09973 2.16224 2.19529 2.19821 2.22802 2.25844 2.27243 2.29475 2.37100 2.40363 2.41359 2.45616 2.50870 2.52582 2.54405 2.56161 2.56199 2.60579 2.60806 2.61155 2.64356 2.64735 2.65895 2.72232 2.73709 2.74170 2.74331 2.75457 2.76605 2.82261 2.84042 2.88847 2.88973 2.95458 2.96547 2.96997 3.00328 3.04461 3.13651 3.14902 3.23765 3.28644 3.31202 3.44405 3.45263 3.57782 3.63942 3.71118 3.82863 3.83673 3.85095 3.90231 3.95914 4.10594 4.15543 4.34203 4.37948 4.84466 16.02775 23.59009 23.98926 24.00445 24.03759 24.06751 24.13452 24.15888 24.25724 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 C H H H C H H H I -0.345447 -0.955971 0.009672 1.368070 0.010257 -0.956086 0.238228 0.165440 0.165397 -0.479577 0.191319 0.172590 0.172726 -0.480161 0.172801 0.172761 0.191315 0.186668 -0.00000 -2.83704430e-01 -4.91111362e-01 -1.74767829e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7211 -1.2483 -0.0444 1.4423 -65.4473 -70.4792 -73.2884 -5.9986 0.1212 0.0115 4.2910 -0.7409 -3.5501 -5.9986 0.1212 0.0115 -418.2113 -526.3747 -6.1954 -160.1534 -182.7786 -1.7122 -152.6034 -181.5157 -2.0838 0.2587 -2790.6962 -3827.8586 -117.0022 -1194.7872 -24.2421 -1197.7696 -27.2630 -26.9772 -30.8076 -1131.8231 -517.5573 -689.0171 -8.4152 -6.7779 -412.1557 0 -321.5827342 2.317E-9 8.895E-6 3.1902214,-0.5508354,-2.6393861,-4.4597861,0.0901092,0.0085384 C01 [X(C8H9I1)] -0.2837044 -0.4911114 -0.0174768 0.000020868 -0.000006681 0.000000371 -0.000022253 -0.000012876 -0.000001436 0.000000871 0.000028447 0.000006000 0.000024289 -0.000017067 0.000000140 -0.000025039 -0.000007409 -0.000001835 0.000001201 0.000019806 0.000004074 -0.000003115 0.000000191 0.000003142 0.000003676 0.000001569 0.000001067 -0.000000935 -0.000001855 -0.000000003 0.000001023 -0.000002260 -0.000004071 0.000001125 0.000001832 0.000002143 -0.000003892 -0.000002019 -0.000001502 -0.000001838 -0.000001573 0.000004076 -0.000005100 -0.000001228 -0.000005921 0.000000717 -0.000001243 0.000002570 0.000000527 0.000001039 -0.000003774 0.000000881 0.000005082 -0.000001955 0.000006994 -0.000003754 -0.000003084 222.99007 AuxInfo=1/0/N:1;2;3;4;5;6;10;14;18;7;8;9;11;12;13;15;16;17/rA:18nC0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0I0/rB:;;;;;;;;;;;;;;;;;/rC:.7668,.1982,-.0541;2.1541,.1993,-.0193;2.8776,1.394,.0249;2.1451,2.5857,.0324;.7472,2.6248,-.001;.0745,1.4007,-.0446;.2255,-.7396,-.0886;2.6979,-.7386,-.0264;-1.0094,1.4032,-.0714;-.0404,3.9068,.0081;-1.1086,3.6938,-.0217;.1721,4.4923,.9055;.2135,4.5301,-.8524;4.3813,1.3522,.0619;4.8103,1.875,-.7961;4.7658,1.8377,.9618;4.7307,.3202,.0488;3.216,4.4409,.0975; Gaussian 16 GINC-NODE034 QSB14101 2-iodo-m-xylene ES64L-G16RevC.01 RM062X GenECP Freq #PGeom=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 0 222.99007 AuxInfo=1/0/N:1;2;3;4;5;6;10;14;18;7;8;9;11;12;13;15;16;17/rA:18nC0C0C0C0C0C0H0H0H0C0H0H0H0C0H0H0H0I0/rB:;;;;;;;;;;;;;;;;;/rC:.7668,.1982,-.0541;2.1541,.1993,-.0193;2.8776,1.394,.0249;2.1451,2.5857,.0324;.7472,2.6248,-.001;.0745,1.4007,-.0446;.2255,-.7396,-.0886;2.6979,-.7386,-.0264;-1.0094,1.4032,-.0714;-.0404,3.9068,.0081;-1.1086,3.6938,-.0217;.1721,4.4923,.9055;.2135,4.5301,-.8524;4.3813,1.3522,.0619;4.8103,1.875,-.7961;4.7658,1.8377,.9618;4.7307,.3202,.0488;3.216,4.4409,.0975; 2-iodo-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 12 1 1 1 12 1 1 1 127 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 126.9004000 0 0 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 5 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 5830.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Structure from the checkpoint file: "mXyI_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 10 10 10 14 14 14 2 6 7 3 8 4 14 5 18 6 10 9 11 12 13 15 16 17 1.3877 1.3876 1.0834 1.3974 1.0842 1.3989 1.5047 1.3988 2.1431 1.3974 1.5047 1.0842 1.0896 1.0924 1.0924 1.0924 1.0924 1.0896 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 5 5 5 11 11 12 3 3 3 15 15 16 1 1 1 2 2 2 3 3 3 4 4 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 18 18 6 10 10 5 9 9 11 12 13 12 13 13 15 16 17 16 17 17 119.8641 120.0642 120.0717 121.2709 120.0397 118.6893 117.2178 119.635 123.1473 123.1586 118.4221 118.4193 117.2168 123.1477 119.6355 121.2718 120.0436 118.6847 110.2719 111.0835 111.0838 108.539 108.5361 107.2188 111.09 111.0808 110.2714 107.2248 108.5336 108.5324 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 14 14 2 2 2 4 4 4 3 3 18 18 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 3 3 4 4 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 4 4 14 14 14 14 14 14 5 5 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 18 5 18 15 16 17 15 16 17 6 10 6 10 1 9 1 9 11 12 13 11 12 13 -0.0218 179.9857 179.9685 -0.0239 0.0193 -179.9826 -179.9711 0.0271 -0.0073 179.9862 179.9853 -0.0212 0.0409 -179.9316 -179.9524 0.0752 120.3408 -120.3966 -0.0316 -59.6661 59.5965 179.9615 -0.0433 179.9605 179.9292 -0.067 0.0122 -179.986 -179.9915 0.0103 -179.9379 -59.5625 59.6903 0.066 120.4413 -120.3059 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. 0.00242 0.00299 0.01496 0.01534 0.01728 0.01963 0.02085 0.02481 0.02488 0.02673 0.02950 0.05625 0.05631 0.05750 0.05771 0.11040 0.11808 0.12113 0.12328 0.12365 0.12539 0.14464 0.14512 0.15036 0.15475 0.17575 0.18954 0.19100 0.21130 0.23895 0.24324 0.32078 0.32674 0.34053 0.34060 0.34258 0.34812 0.35206 0.35233 0.36348 0.36373 0.36570 0.37843 0.45464 0.45891 0.48078 0.51727 0.51828 Angle between quadratic step and forces= 76.99 degrees. 1 2 0.00015782 0.00000003 0.00000003 0.00000000 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 2.62231 2.62214 2.04738 2.64065 2.04888 2.64347 2.84345 2.64336 4.04984 2.64079 2.84341 2.04888 2.05908 2.06438 2.06439 2.06440 2.06441 2.05908 2.09202 2.09552 2.09565 2.11658 2.09509 2.07152 2.04584 2.08802 2.14933 2.14952 2.06686 2.06681 2.04582 2.14933 2.08803 2.11659 2.09516 2.07144 1.92461 1.93877 1.93878 1.89436 1.89431 1.87132 1.93889 1.93873 1.92460 1.87143 1.89427 1.89425 -0.00038 3.14134 3.14104 -0.00042 0.00034 -3.14129 -3.14109 0.00047 -0.00013 3.14135 3.14134 -0.00037 0.00071 -3.14040 -3.14076 0.00131 2.10034 -2.10132 -0.00055 -1.04137 1.04016 3.14092 -0.00076 3.14090 3.14036 -0.00117 0.00021 -3.14135 -3.14144 0.00018 -3.14051 -1.03956 1.04179 0.00115 2.10210 -2.09973 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00002 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 -0.00001 0.00000 -0.00002 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00006 0.00000 -0.00007 -0.00001 0.00007 0.00000 -0.00005 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00005 -0.00003 -0.00006 0.00001 0.00006 0.00000 0.00006 -0.00002 -0.00002 -0.00008 -0.00008 0.00011 0.00008 0.00010 0.00017 0.00014 0.00016 0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00004 0.00005 0.00008 -0.00034 -0.00040 -0.00038 -0.00039 -0.00045 -0.00043 -0.00005 0.00005 0.00000 0.00006 0.00000 -0.00007 -0.00001 0.00007 0.00000 -0.00005 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00005 -0.00003 -0.00006 0.00001 0.00006 0.00000 0.00006 -0.00002 -0.00002 -0.00008 -0.00008 0.00011 0.00008 0.00010 0.00017 0.00014 0.00016 0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00004 0.00005 0.00008 -0.00034 -0.00040 -0.00038 -0.00039 -0.00045 -0.00043 2.62226 2.62219 2.04738 2.64071 2.04888 2.64340 2.84344 2.64343 4.04984 2.64074 2.84340 2.04888 2.05908 2.06438 2.06437 2.06439 2.06440 2.05907 2.09203 2.09555 2.09561 2.11657 2.09514 2.07148 2.04584 2.08801 2.14933 2.14953 2.06682 2.06684 2.04580 2.14934 2.08804 2.11660 2.09513 2.07146 1.92462 1.93876 1.93882 1.89432 1.89432 1.87132 1.93891 1.93873 1.92462 1.87140 1.89425 1.89424 -0.00037 3.14136 3.14106 -0.00040 0.00032 -3.14134 -3.14111 0.00042 -0.00012 3.14142 3.14134 -0.00031 0.00069 -3.14042 -3.14084 0.00123 2.10045 -2.10123 -0.00045 -1.04120 1.04030 3.14108 -0.00074 3.14087 3.14037 -0.00121 0.00022 -3.14131 -3.14139 0.00026 -3.14085 -1.03996 1.04141 0.00076 2.10165 -2.10016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000731 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.982959e-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 10 10 10 14 14 14 2 6 7 3 8 4 14 5 18 6 10 9 11 12 13 15 16 17 1.3877 1.3876 1.0834 1.3974 1.0842 1.3989 1.5047 1.3988 2.1431 1.3974 1.5047 1.0842 1.0896 1.0924 1.0924 1.0924 1.0924 1.0896 -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 5 5 5 11 11 12 3 3 3 15 15 16 1 1 1 2 2 2 3 3 3 4 4 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 18 18 6 10 10 5 9 9 11 12 13 12 13 13 15 16 17 16 17 17 119.8641 120.0642 120.0717 121.2709 120.0397 118.6893 117.2178 119.635 123.1473 123.1586 118.4221 118.4193 117.2168 123.1477 119.6355 121.2718 120.0436 118.6847 110.2719 111.0835 111.0838 108.539 108.5361 107.2188 111.09 111.0808 110.2714 107.2248 108.5336 108.5324 -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 14 14 2 2 2 4 4 4 3 3 18 18 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 3 3 4 4 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 4 4 14 14 14 14 14 14 5 5 5 5 6 6 6 6 10 10 10 10 10 3 8 3 8 5 9 5 9 4 14 4 14 5 18 5 18 15 16 17 15 16 17 6 10 6 10 1 9 1 9 11 12 13 11 12 -0.0218 179.9857 179.9685 -0.0239 0.0193 -179.9826 -179.9711 0.0271 -0.0073 179.9862 179.9853 -0.0212 0.0409 -179.9316 -179.9524 0.0752 120.3408 -120.3966 -0.0316 -59.6661 59.5965 179.9615 -0.0433 179.9605 179.9292 -0.067 0.0122 -179.986 -179.9915 0.0103 -179.9379 -59.5625 59.6903 0.066 120.4413 -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 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.387667 0.000000 2.427215 1.397372 0.000000 2.758101 2.386955 1.398864 0.000000 2.427214 2.803987 2.460483 1.398804 0.000000 1.387579 2.401787 2.803975 2.386957 1.397447 0.000000 1.083424 2.146108 3.405694 3.841526 3.405754 2.146107 0.000000 2.146508 1.084220 2.140752 3.370471 3.888207 3.385162 2.473191 0.000000 2.146470 3.385203 3.888196 3.370435 2.140771 1.084221 2.473289 4.281782 0.000000 3.795899 4.308338 3.850893 2.553900 1.504666 2.509254 4.655011 5.392523 2.685679 0.000000 3.967014 4.780826 4.602302 3.437653 2.141821 2.580395 4.630272 5.842577 2.293220 1.089619 0.000000 4.439957 4.817979 4.206510 2.879238 2.154064 3.235736 5.325769 5.883044 3.448517 1.092421 1.771322 0.000000 4.439446 4.818234 4.207400 2.880042 2.154072 3.234962 5.324815 5.883356 3.447146 1.092426 1.771293 1.758783 0.000000 3.795937 2.509204 1.504689 2.553967 3.850900 4.308349 4.654962 2.685690 5.392536 5.106863 5.968972 5.318719 5.320235 0.000000 4.439738 3.235184 2.154175 2.880046 4.207434 4.818406 5.325082 3.447487 5.883537 5.320162 6.240252 5.590916 5.308759 1.092433 0.000000 4.439747 3.235410 2.154064 2.879472 4.206580 4.817897 5.325405 3.448144 5.882942 5.318913 6.238698 5.305880 5.591411 1.092437 1.758869 0.000000 3.967064 2.580356 2.141834 3.437720 4.602316 4.780827 4.630208 2.293237 5.842594 5.968974 6.744133 6.238647 6.240200 1.089621 1.771272 1.771263 0.000000 4.901183 4.374033 3.066494 2.143082 3.066405 4.374027 5.984607 5.206802 5.206729 3.301198 4.390337 3.149785 3.150459 3.301337 3.150235 3.150483 4.390476 0.000000 1.7362223 0.7206072 0.5124675 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -321.582734185529 -321.582734186 1 3.122451593908e+02 -1.521339478746e+03 4.970396683230e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294829676 LenY= 4294762671 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. Defaulting to unpruned grid for atomic number 53. 5540 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=500920057. 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= 31375 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.22D-14 1.75D-09 XBig12= 1.04D+02 4.22D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.22D-14 1.75D-09 XBig12= 9.63D+00 7.02D-01. 54 vectors produced by pass 2 Test12= 1.22D-14 1.75D-09 XBig12= 1.41D-01 7.77D-02. 54 vectors produced by pass 3 Test12= 1.22D-14 1.75D-09 XBig12= 9.99D-04 8.51D-03. 54 vectors produced by pass 4 Test12= 1.22D-14 1.75D-09 XBig12= 5.72D-06 5.32D-04. 54 vectors produced by pass 5 Test12= 1.22D-14 1.75D-09 XBig12= 2.33D-08 2.30D-05. 40 vectors produced by pass 6 Test12= 1.22D-14 1.75D-09 XBig12= 7.96D-11 1.60D-06. 8 vectors produced by pass 7 Test12= 1.22D-14 1.75D-09 XBig12= 2.40D-13 7.17D-08. 3 vectors produced by pass 8 Test12= 1.22D-14 1.75D-09 XBig12= 8.57D-16 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 375 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.994 15.691 177.401 2.040 2.233 89.841 163.370 16.117 182.026 1.963 2.212 97.728 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) PT3856.900S 2026-02-23T07:54:09.000 -10.54851 -10.53771 -10.53771 -0.98298 -0.89540 -0.87372 -0.80234 -0.77904 -0.75717 -0.66832 -0.66777 -0.57415 -0.55715 -0.50908 -0.50650 -0.48652 -0.48026 -0.47778 -0.45235 -0.44588 -0.42538 -0.41392 -0.38134 -0.34715 -0.31058 -0.30432 -0.28769 -0.00739 -0.00173 0.00800 0.01038 0.01276 0.01653 0.02996 0.03228 0.03514 0.04813 0.05423 0.05519 0.06150 0.06599 0.07507 0.08779 0.09414 0.09770 0.09878 0.10582 0.12158 0.12205 0.12709 0.13157 0.13583 0.13970 0.14936 0.15515 0.15652 0.15813 0.16399 0.17283 0.17477 0.17537 0.17786 0.18075 0.18316 0.20447 0.20565 0.21658 0.21672 0.22738 0.22759 0.24150 0.24638 0.25357 0.25691 0.26135 0.27581 0.28634 0.29316 0.30513 0.31070 0.31684 0.32378 0.34186 0.35795 0.35838 0.37644 0.38916 0.41522 0.41772 0.47772 0.48217 0.48983 0.50373 0.51578 0.52855 0.56707 0.57741 0.58749 0.58952 0.61305 0.61600 0.62535 0.63546 0.64701 0.66484 0.67935 0.68030 0.68124 0.69579 0.69783 0.70842 0.72828 0.73392 0.74358 0.74999 0.78819 0.79984 0.81866 0.82257 0.83832 0.87946 0.88804 0.89472 0.90655 0.92338 0.94794 0.95911 0.98373 0.98811 1.00185 1.02788 1.03397 1.04375 1.05943 1.11921 1.15137 1.17838 1.20399 1.23832 1.38193 1.39769 1.39903 1.41609 1.43316 1.48822 1.50378 1.50723 1.50973 1.54403 1.57973 1.58216 1.58759 1.61584 1.62093 1.62739 1.63079 1.65403 1.66894 1.70593 1.72218 1.75325 1.76596 1.78550 1.78941 1.79379 1.82673 1.84357 1.88129 1.88843 1.93139 1.93814 1.96010 1.96488 1.98415 2.00967 2.03723 2.05112 2.09973 2.16224 2.19529 2.19821 2.22802 2.25844 2.27243 2.29475 2.37100 2.40363 2.41359 2.45616 2.50870 2.52582 2.54405 2.56161 2.56199 2.60579 2.60806 2.61155 2.64356 2.64735 2.65895 2.72232 2.73709 2.74170 2.74331 2.75457 2.76605 2.82261 2.84042 2.88847 2.88973 2.95458 2.96547 2.96997 3.00328 3.04461 3.13651 3.14902 3.23765 3.28644 3.31202 3.44405 3.45263 3.57782 3.63942 3.71118 3.82863 3.83673 3.85095 3.90231 3.95914 4.10594 4.15543 4.34203 4.37948 4.84466 16.02775 23.59009 23.98926 24.00445 24.03759 24.06751 24.13452 24.15888 24.25724 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 C H H H C H H H I -0.345447 -0.955971 0.009672 1.368070 0.010257 -0.956086 0.238228 0.165440 0.165397 -0.479577 0.191319 0.172590 0.172726 -0.480161 0.172801 0.172761 0.191315 0.186668 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 14 18 C C C C C C C C I -0.107219 -0.790531 0.009672 1.368070 0.010257 -0.790689 0.057057 0.056716 0.186668 0.00000 -2.83704466e-01 -4.91111353e-01 -1.74767943e-02 1.58994336e+02 1.56909165e+01 1.77401454e+02 2.04045736e+00 2.23304064e+00 8.98414473e+01 -0.0004 -0.0002 -0.0001 4.8090 7.5512 12.3690 93.2726 193.5588 198.6243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 93.2598 193.5581 198.6213 200.8413 228.5282 229.4159 239.7005 351.5899 458.7852 496.2107 517.3572 532.6543 565.1591 709.6861 762.0591 790.3998 918.8286 931.4317 1007.3895 1014.9779 1021.3797 1055.7076 1058.8032 1062.7964 1140.5883 1190.5833 1276.8251 1291.5112 1296.7113 1413.6323 1416.8527 1441.9472 1481.5724 1482.2424 1483.8157 1504.1351 1509.9990 1640.4288 1655.5356 3066.6399 3067.1624 3128.8784 3129.0790 3157.7091 3158.6327 3199.9436 3206.7222 3223.9910 3.5199 1.2623 1.2177 3.7898 2.1654 4.4926 2.7901 2.9409 2.7421 3.8263 3.1092 5.6222 4.9664 3.6675 5.8252 1.2024 1.3015 2.6970 1.3200 1.7093 3.9320 1.7185 1.5292 1.5232 1.5839 1.2075 2.0084 3.1940 3.3306 1.2431 1.2767 2.3292 1.0504 1.0432 1.1782 1.2669 2.0901 5.3843 7.5874 1.0368 1.0368 1.1010 1.1010 1.1022 1.1020 1.0869 1.0916 1.0976 0.0180 0.0279 0.0283 0.0901 0.0666 0.1393 0.0945 0.2142 0.3401 0.5551 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