Gaussian 16 GINC-AMD31 ALLEDOS opt freq ES64L-G16RevA.03 16-Mar-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 45 45 C1[X(C8H8O)] C1[X(C8H8O)] RM06 Gen FOpt #p opt FREQgen SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) m06 scf=xqc temperature=403.15 112.08500000000001 0 1 AuxInfo=1/0/N:14,8,6,7,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nC3O1C3C3C3C3C3C3HHHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1;s14;s14;s14;/rC:.0693,1.4703,-1.8637;.3942,.9557,-.7045;-.0849,.5756,-3.0492;.8458,-.4379,-3.3012;-1.1842,.7093,-3.9038;.6667,-1.3048,-4.3747;-1.3635,-.1596,-4.9758;-.441,-1.1762,-5.2095;1.7343,-.4975,-2.6723;-1.9206,1.488,-3.7026;1.4051,-2.083,-4.5659;-2.2329,-.0502,-5.6233;-.5816,-1.862,-6.044;-.1522,2.9878,-2.0036;.3281,3.3795,-2.9075;-1.219,3.2314,-2.0647;.2621,3.5322,-1.1474; g16 /prod/nvhpc-24.5/gaussian/16a3/g16/l1.exe "/scratch/uabbnc/alledos/126764/Gau-247224.inp" -scrdir="/scratch/uabbnc/alledos/126764/" nprocshared=32 mem=96GB #p opt FREQ gen SCRFDef=AsymmetricIEFPCM scrf=(smd,solvent=mesitylene) 1/18=20,19=15,26=3,38=1,112=403150,158=3/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=130,74=-54,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=130/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=130,74=-54,82=7,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=130/2,8 7//1,2,3,16 1/18=20,19=15,26=3,158=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 16 12 12 12 12 12 12 1 1 1 1 1 12 1 1 1 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 5 6 6 7 7 8 14 14 14 2 3 14 4 5 6 9 7 10 8 11 8 12 13 15 16 17 1.3092 1.4932 1.54 1.3989 1.3988 1.3913 1.0903 1.3915 1.0905 1.393 1.0896 1.3925 1.0896 1.0894 1.096 1.096 1.096 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 2 2 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 1 15 15 16 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 14 14 14 14 14 3 14 14 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 7 13 13 15 16 17 16 17 17 119.5474 120.2263 120.2263 120.5571 120.5952 118.8185 120.3192 118.5464 121.057 120.8124 119.0956 120.0664 120.47 119.5497 119.9779 119.9863 119.8623 120.1469 119.5824 120.2377 120.1787 111.3513 111.3513 111.3513 107.5275 107.5274 107.5274 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 2 2 14 14 2 2 2 3 3 3 1 1 5 5 1 1 4 4 3 3 9 9 3 3 10 10 4 4 11 11 5 5 12 12 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 14 14 14 14 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 5 4 5 15 16 17 15 16 17 6 9 6 9 7 10 7 10 8 11 8 11 8 12 8 12 7 13 7 13 6 13 6 13 -43.7627 134.2487 136.2373 -45.7513 135.9826 -104.0173 15.9827 -44.0174 75.9827 -164.0173 177.2577 -5.9074 -0.7886 176.0463 -177.1467 1.0141 0.8989 179.0597 -0.1081 179.3349 -176.8624 2.5806 -0.1086 179.1241 -178.2516 0.9811 0.9077 -179.5033 -178.5329 1.0561 -0.7979 179.6129 179.9715 0.3824 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. One-electron integral symmetry used in STVInt NBasis= 142 RedAO= T EigKep= 4.76D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Berny optimization. local minimum Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00548 0.01743 0.02054 0.02115 0.02162 0.02179 0.02185 0.02193 0.02200 0.02246 0.03628 0.06031 0.06996 0.14084 0.15968 0.15996 0.16003 0.16010 0.16033 0.16128 0.16288 0.21477 0.22017 0.22827 0.23785 0.25202 0.29534 0.30086 0.33758 0.34053 0.34224 0.34373 0.34787 0.34862 0.34865 0.34886 0.35726 0.42313 0.43005 0.46118 0.46559 0.46745 0.47385 0.67248 -5.97814015e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 2.30352 2.81968 2.84499 2.64341 2.64233 2.62090 2.05667 2.62718 2.05801 2.63389 2.05748 2.63003 2.05729 2.05794 2.07567 2.07564 2.06682 2.10748 2.10915 2.06655 2.06317 2.13960 2.08041 2.10322 2.06353 2.11644 2.10017 2.10138 2.08164 2.09268 2.09476 2.09575 2.09406 2.09256 2.09656 2.09584 2.09415 2.09319 1.93985 1.94002 1.90294 1.87109 1.90460 1.90470 0.00001 -3.14151 -3.14155 0.00011 2.10041 -2.10019 0.00023 -1.04121 1.04138 -3.14140 3.14159 -0.00002 -0.00007 3.14150 3.14154 -0.00006 0.00002 -3.14159 0.00006 -3.14155 -3.14151 0.00006 0.00004 -3.14153 -3.14154 0.00007 0.00000 3.14157 -3.14157 -0.00001 -0.00005 3.14157 3.14152 -0.00004 -0.00002 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -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 0.00000 -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 -0.00001 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 -0.00001 0.00007 0.00004 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00005 0.00006 -0.00004 0.00007 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00005 -0.00005 -0.00013 -0.00004 -0.00012 -0.00013 -0.00009 -0.00014 -0.00014 -0.00010 -0.00015 -0.00003 0.00000 0.00005 0.00008 0.00008 -0.00000 0.00001 -0.00008 -0.00004 -0.00004 -0.00007 -0.00007 -0.00006 -0.00006 0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00006 0.00004 0.00006 0.00004 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00003 0.00001 0.00000 0.00008 -0.00008 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00005 -0.00012 0.00003 0.00001 0.00005 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00002 -0.00010 0.00004 0.00001 -0.00007 0.00003 0.00002 0.00004 0.00002 -0.00004 0.00006 -0.00004 0.00005 -0.00002 -0.00001 -0.00000 0.00000 0.00003 0.00000 -0.00007 -0.00009 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00006 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00005 0.00005 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00006 -0.00010 0.00003 0.00002 0.00004 -0.00006 -0.00005 -0.00013 -0.00007 -0.00015 -0.00012 -0.00012 -0.00024 -0.00010 -0.00009 -0.00021 0.00001 0.00002 0.00008 0.00010 0.00004 0.00005 -0.00003 -0.00002 -0.00006 -0.00005 -0.00008 -0.00007 -0.00003 -0.00005 -0.00004 -0.00006 -0.00001 0.00002 -0.00002 0.00001 0.00005 0.00003 0.00007 0.00005 2.30350 2.81974 2.84502 2.64341 2.64233 2.62091 2.05668 2.62718 2.05800 2.63388 2.05748 2.63003 2.05729 2.05794 2.07565 2.07565 2.06683 2.10747 2.10918 2.06653 2.06313 2.13965 2.08041 2.10322 2.06353 2.11644 2.10016 2.10139 2.08163 2.09267 2.09477 2.09575 2.09406 2.09258 2.09655 2.09585 2.09416 2.09317 1.93992 1.93993 1.90296 1.87111 1.90464 1.90464 -0.00004 3.14154 3.14156 -0.00004 2.10029 -2.10030 -0.00001 -1.04131 1.04128 3.14158 -3.14159 -0.00000 0.00001 -3.14158 3.14159 -0.00001 -0.00002 3.14157 -0.00000 3.14158 -3.14159 -0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.000399 0.000100 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.737658e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 5 6 6 7 7 8 14 14 14 2 3 14 4 5 6 9 7 10 8 11 8 12 13 15 16 17 1.219 1.4921 1.5055 1.3988 1.3983 1.3869 1.0883 1.3902 1.0891 1.3938 1.0888 1.3918 1.0887 1.089 1.0984 1.0984 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 1 15 15 16 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 14 14 14 14 14 3 14 14 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 7 13 13 15 16 17 16 17 17 120.7498 120.8455 118.4047 118.2111 122.59 119.1989 120.5054 118.2313 121.2633 120.3308 120.4003 119.2689 119.9015 120.021 120.0775 119.9806 119.8951 120.1243 120.0829 119.9859 119.9312 111.1453 111.1552 109.0302 107.2053 109.1253 109.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 14 14 2 2 2 3 3 3 1 1 5 5 1 1 4 4 3 3 9 9 3 3 10 10 4 4 11 11 5 5 12 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 14 14 14 14 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 5 4 5 15 16 17 15 16 17 6 9 6 9 7 10 7 10 8 11 8 11 8 12 8 12 7 13 7 13 6 13 6 0.0007 180.0045 180.0024 0.0062 120.3445 -120.3319 0.013 -59.6572 59.6664 180.0113 -180.0002 -0.0014 -0.0039 -180.0051 179.9971 -0.0035 0.001 180.0004 0.0033 180.0023 -179.9954 0.0036 0.0024 -179.9965 -179.997 0.0041 0.0001 179.9986 -179.9989 -0.0004 -0.0029 -180.0014 -180.004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 1 3 4 5 6 7 8 14 9 10 11 12 13 15 16 17 2 6-31G* 0.10000e-02 0.10000e-05 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 17 17 17 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Mesitylene 2.265000 2.248200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:14,8,6,7,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nC3O1C3C3C3C3C3C3HHHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1;s14;s14;s14;/rC:.0693,1.4703,-1.8637;.3942,.9557,-.7045;-.0849,.5756,-3.0493;.8457,-.4379,-3.3012;-1.1842,.7093,-3.9038;.6667,-1.3048,-4.3747;-1.3634,-.1596,-4.9758;-.441,-1.1762,-5.2095;1.7343,-.4975,-2.6723;-1.9206,1.488,-3.7026;1.4051,-2.083,-4.5659;-2.2329,-.0502,-5.6233;-.5816,-1.8621,-6.044;-.1522,2.9878,-2.0036;.328,3.3795,-2.9075;-1.219,3.2314,-2.0647;.2621,3.5322,-1.1474; 0.000000 1.309225 0.000000 1.493223 2.423209 0.000000 2.512070 2.981496 1.398880 0.000000 2.512444 3.575984 1.398760 2.408277 0.000000 3.789849 4.319102 2.420278 1.391336 2.775663 0.000000 3.793962 4.751531 2.426235 2.786051 1.391461 2.407201 0.000000 4.296260 5.053421 2.803899 2.417000 2.410789 1.393005 1.392470 0.000000 2.701475 2.789264 2.145502 1.090262 3.389767 2.165552 3.875091 3.410227 0.000000 2.709590 3.824984 2.151564 3.394576 1.090515 3.866010 2.155421 3.399638 4.285128 0.000000 4.659533 5.016553 3.404134 2.149015 3.865125 1.089573 3.395899 2.155087 2.491545 4.955523 0.000000 4.663298 5.666382 3.410440 3.875614 2.152482 3.397241 1.089591 2.156418 4.964607 2.480390 4.299457 0.000000 5.385433 6.115760 3.893251 3.404152 3.399308 2.157679 2.156572 1.089370 4.312081 4.300908 2.486084 2.487316 0.000000 1.540000 2.472984 2.629941 3.796751 3.141222 4.971844 4.495192 5.262998 4.019110 2.874613 5.890909 5.163383 6.326935 0.000000 2.191276 3.276041 2.837684 3.872426 3.226349 4.920376 4.434385 5.161786 4.130838 3.044104 5.809337 5.069168 6.175651 1.095951 0.000000 2.191276 3.103398 3.051000 4.388158 3.121605 5.428545 4.471433 5.470005 4.795363 2.492884 6.433014 4.945703 6.494924 1.095951 1.767958 0.000000 2.191276 2.617561 3.532517 4.554242 4.202159 5.828838 5.561275 6.258005 4.553075 3.933481 6.672455 6.252340 7.333894 1.095951 1.767958 1.767957 0.000000 C8H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:14,8,6,7,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nC3O1C3C3C3C3C3C3HHHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1;s14;s14;s14;/rC:-1.6876,-.154,-.0788;-2.2406,-1.1629,-.7036;-.1992,-.0585,-.0071;.5727,-1.1884,.2833;.45,1.1523,-.2697;1.9616,-1.1067,.2928;1.8392,1.2325,-.2621;2.6002,.0989,.0116;.0619,-2.1136,.5513;-.1467,2.0323,-.5119;2.5504,-1.9919,.5313;2.3291,2.1803,-.4828;3.6881,.1567,.0122;-2.5663,.927,.5777;-2.1964,1.1902,1.5752;-2.5835,1.845,-.0208;-3.6019,.5861,.689; 3.6071662 1.1521521 0.9367027 -19.21634 -10.35303 -10.26647 -10.26213 -10.25940 -10.25926 -10.25750 -10.25636 -10.24939 -1.00901 -0.87459 -0.78459 -0.76202 -0.73797 -0.64045 -0.61923 -0.56447 -0.51533 -0.47387 -0.46746 -0.44781 -0.44173 -0.43219 -0.42112 -0.39585 -0.38356 -0.36461 -0.35723 -0.34140 -0.27020 -0.26782 -0.25412 -0.04523 -0.00098 0.02362 0.09783 0.12681 0.15389 0.15449 0.15932 0.17247 0.18032 0.19541 0.21410 0.22915 0.27566 0.29885 0.30505 0.31344 0.35603 0.37453 0.46531 0.50370 0.52235 0.53613 0.55128 0.55792 0.56516 0.58148 0.59126 0.59570 0.60412 0.61344 0.62345 0.63095 0.64338 0.65085 0.67527 0.73040 0.75673 0.76718 0.79202 0.80195 0.80616 0.82352 0.83868 0.85575 0.86888 0.89096 0.92191 0.93872 0.94683 0.96869 1.00485 1.01021 1.05584 1.09035 1.11489 1.12096 1.14439 1.17447 1.18220 1.24737 1.32655 1.38219 1.39901 1.41614 1.45323 1.47626 1.48354 1.49896 1.53547 1.66339 1.69116 1.75237 1.77858 1.79152 1.81020 1.84181 1.84557 1.85735 1.90391 1.93688 1.96804 2.01152 2.02975 2.03995 2.10412 2.11380 2.12267 2.14773 2.16231 2.23433 2.25708 2.26352 2.28551 2.32070 2.39108 2.47648 2.48707 2.53561 2.57984 2.62298 2.66439 2.71067 2.72102 2.72609 2.81715 2.91581 2.92713 3.09406 3.37164 1-A. 2.1719 2.7091 1.7041 3.8678 -49.3862 -48.9875 -54.7581 -6.8007 -3.9214 -3.8234 1.6578 2.0564 -3.7142 -6.8007 -3.9214 -3.8234 17.7491 1.5752 -0.3456 6.7542 15.1555 9.5961 -6.0005 0.5930 1.6350 1.4372 -1077.0025 -356.4006 -106.5200 -30.4344 -20.5393 -3.7235 -13.3021 1.1751 4.3440 -249.3580 -221.4495 -83.9125 -14.7005 -2.3618 -1.9434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:14,8,6,7,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nC3O1C3C3C3C3C3C3HHHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1;s14;s14;s14;/rC:.3869,1.5955,-2.0179;1.2823,1.3443,-1.2299;.0543,.6485,-3.122;.7969,-.5323,-3.2265;-.9642,.8979,-4.0469;.528,-1.4462,-4.2345;-1.2343,-.0176,-5.0577;-.4891,-1.1892,-5.1522;1.5859,-.7105,-2.4983;-1.5545,1.8109,-3.9838;1.1109,-2.3628,-4.3085;-2.0289,.1838,-5.7741;-.7014,-1.9058,-5.9443;-.4096,2.8677,-1.9013;-.3195,3.4765,-2.8112;-1.4775,2.655,-1.7572;-.0403,3.4427,-1.0474; 0.000000 1.218973 0.000000 1.492112 2.360552 0.000000 2.481226 2.782782 1.398835 0.000000 2.535557 3.630700 1.398259 2.412517 0.000000 3.766328 4.169376 2.418660 1.386919 2.785109 0.000000 3.804039 4.779163 2.418930 2.782810 1.390241 2.413363 0.000000 4.283193 4.994109 2.791818 2.406976 2.409042 1.393796 1.391754 0.000000 2.643094 2.433762 2.140453 1.088346 3.389422 2.162120 3.870921 3.402610 0.000000 2.771335 3.981159 2.163867 3.404933 1.089051 3.874106 2.144589 3.391331 4.292597 0.000000 4.630253 4.821813 3.404740 2.149411 3.873881 1.088772 3.400210 2.156193 2.496502 4.962871 0.000000 4.683807 5.741173 3.404340 3.871479 2.150973 3.400755 1.088669 2.154769 4.959570 2.465305 4.300211 0.000000 5.372131 6.060003 3.880832 3.393736 3.395571 2.155419 2.153001 1.089014 4.305211 4.287825 2.483731 2.481508 0.000000 1.505506 2.373672 2.574905 3.843450 2.965015 4.993277 4.355210 5.199343 4.140283 2.600844 5.955243 4.982366 6.262356 0.000000 2.160111 3.100390 2.869440 4.182003 2.931146 5.193904 4.253491 5.222809 4.610716 2.382098 6.195559 4.747912 6.239476 1.098398 0.000000 2.160219 3.100419 2.869648 4.182181 2.931465 5.194111 4.253813 5.223074 4.610851 2.382451 6.195740 4.748278 6.239746 1.098380 1.768233 0.000000 2.129918 2.487158 3.481441 4.609809 4.040643 5.863628 5.429725 6.205280 4.690269 3.684856 6.757522 6.075926 7.281692 1.093713 1.786024 1.786074 0.000000 C8H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:14,8,6,7,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nC3O1C3C3C3C3C3C3HHHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1;s14;s14;s14;/rC:-1.692,-.2018,0;-2.2095,-1.3054,.0001;-.2071,-.0554,0;.5719,-1.2173,0;.4269,1.1908,0;1.9565,-1.1366,0;1.8147,1.2725,0;2.5798,.11,0;.0621,-2.1789,0;-.1605,2.1079,0;2.5551,-2.0461,-.0001;2.3009,2.2466,.0001;3.6669,.1749,0;-2.5346,1.0459,-.0001;-2.3274,1.6639,.884;-2.3277,1.6639,-.8842;-3.591,.7627,.0002; 3.6999237 1.2241405 0.9251204 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= 151 151 151 151 151 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 142 RedAO= T EigKep= 4.66D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 151 151 151 151 151 MxSgAt= 17 MxSgA2= 17. 1 8.54493576e-01 1.06583072e+00 6.70435886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 8 6 6 6 6 6 6 1 1 1 1 1 6 1 1 1 0.024306676 -0.027556395 0.094539163 -0.024339341 0.044833393 -0.101865544 -0.001378460 0.004348676 0.002101112 0.001108690 0.001176066 0.001590350 -0.000429594 0.003243405 0.000245411 0.002425509 0.000836968 0.001032903 -0.000891772 -0.000505751 0.001441842 -0.000027087 0.001783328 0.001376378 -0.002024491 -0.002829920 0.001072376 -0.000141576 0.000134619 -0.001553925 -0.000319810 0.000366515 0.000204890 0.000403100 0.000075838 0.000537669 0.000286041 0.000420214 0.000317525 0.005151200 -0.017329967 0.000882895 -0.001059694 -0.002004312 -0.003020949 -0.002399267 -0.001553520 -0.001108626 -0.000670123 -0.005439157 0.002206532 0.101865544 0.021569246 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) Closed 1 1 1 -384.616317182871 -384.616318487335 -0.000001304464 -384.616318510139 -0.000000022804 -384.616318518645 -0.000000008506 -384.616318520227 -0.000000001582 -384.616318520283 -0.000000000057 -384.616318520306 -0.000000000022 -384.616318520314 -0.000000000008 -384.616318520 8 3.822015916995e+02 -1.699131060530e+03 5.302985014649e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884849655 LenY= 12884826413 Requested convergence on RMS density matrix=1.00D-08 within 32 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 /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT941S 2025-03-16T19:41:37.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C O C C C C C C H H H H H C H H H 0.379202 -0.502827 0.079349 -0.177129 -0.192108 -0.173800 -0.171883 -0.156436 0.186426 0.171896 0.179699 0.178823 0.180163 -0.606458 0.202193 0.210338 0.212552 -0.00000 -19.21295 -10.33871 -10.26081 -10.25956 -10.25776 -10.25577 -10.25450 -10.25402 -10.24056 -1.05326 -0.87338 -0.78395 -0.76168 -0.73799 -0.63792 -0.61573 -0.56005 -0.51828 -0.47516 -0.46653 -0.45217 -0.44966 -0.43279 -0.42404 -0.39375 -0.38750 -0.36511 -0.36273 -0.35169 -0.26842 -0.26546 -0.26005 -0.04380 0.00127 0.05307 0.10190 0.13026 0.15812 0.16300 0.17058 0.17507 0.19188 0.19888 0.20789 0.24219 0.27963 0.29940 0.31076 0.32640 0.35775 0.38331 0.48690 0.51009 0.52730 0.54123 0.54408 0.56564 0.57737 0.58523 0.59539 0.60371 0.60997 0.61976 0.62706 0.64729 0.66747 0.67747 0.70187 0.72728 0.74795 0.76596 0.80127 0.80190 0.80745 0.82713 0.85264 0.85427 0.87208 0.90580 0.92819 0.94152 0.95834 0.99037 1.03063 1.03473 1.06741 1.09328 1.12928 1.15573 1.17826 1.25454 1.28162 1.30926 1.32326 1.40017 1.41734 1.41993 1.42740 1.46337 1.48252 1.48387 1.49381 1.67241 1.75770 1.76535 1.76888 1.79964 1.82873 1.85221 1.86034 1.86108 1.90623 1.96467 2.00042 2.01108 2.04083 2.07105 2.11519 2.13268 2.13672 2.14594 2.19373 2.24407 2.26205 2.26956 2.28692 2.38244 2.42008 2.50283 2.55899 2.58384 2.58641 2.63993 2.65884 2.73117 2.73950 2.75765 2.86187 2.98395 2.99044 3.15750 3.39292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C O C C C C C C H H H H H C H H H 0.419548 -0.464915 0.052705 -0.182348 -0.199145 -0.171318 -0.173017 -0.155878 0.189035 0.168307 0.178716 0.176802 0.178918 -0.623321 0.201501 0.201524 0.202885 -0.00000 8.39997596e-01 1.09096145e+00 -1.96364447e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1351 2.7729 -0.0000 3.4997 -49.6571 -49.3539 -54.0010 -6.8510 0.0003 0.0002 1.3469 1.6501 -2.9970 -6.8510 0.0003 0.0002 18.0233 1.8060 -0.0001 9.6620 14.1856 -0.0000 -9.0363 -0.8408 -0.0001 0.0008 -1063.2103 -393.9734 -59.6298 -26.4847 -0.0019 -3.3162 0.0003 0.0008 -0.0013 -258.7197 -206.5394 -82.3962 0.0009 0.0026 1.1686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -384.6163185 4.554E-9 8.642E-6 -1.399878,4.2668251,-2.8669472,-3.2607696,-1.6319495,1.4807325 C01 [X(C8H8O1)] -0.9346458 0.0210324 -1.0108352 0.000017520 -0.000007339 0.000037588 -0.000007383 -0.000002275 -0.000014813 -0.000002826 -0.000005852 -0.000018127 -0.000000214 0.000005916 0.000004961 -0.000005659 0.000003396 0.000000223 -0.000005813 -0.000003665 -0.000009800 -0.000002088 0.000002516 0.000000264 0.000003377 0.000000245 0.000001508 -0.000001956 -0.000003749 -0.000000651 0.000003395 -0.000002432 -0.000000175 -0.000002826 0.000000299 -0.000003836 -0.000003352 0.000000154 0.000000251 -0.000005568 0.000004456 -0.000002862 0.000012150 0.000017979 -0.000016918 0.000000756 -0.000001723 0.000008368 0.000001941 -0.000006968 0.000006187 -0.000001454 -0.000000957 0.000007832 112.08500000000001 AuxInfo=1/0/N:14,8,6,7,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nC3O1C3C3C3C3C3C3HHHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1;s14;s14;s14;/rC:.3869,1.5955,-2.0179;1.2823,1.3443,-1.2299;.0543,.6485,-3.122;.7969,-.5323,-3.2265;-.9642,.8979,-4.0469;.528,-1.4462,-4.2345;-1.2343,-.0176,-5.0577;-.4891,-1.1892,-5.1522;1.5859,-.7105,-2.4983;-1.5545,1.8109,-3.9838;1.1109,-2.3628,-4.3085;-2.0289,.1838,-5.7741;-.7014,-1.9058,-5.9442;-.4096,2.8677,-1.9013;-.3195,3.4765,-2.8112;-1.4775,2.655,-1.7572;-.0403,3.4427,-1.0474; Gaussian 16 GINC-AMD31 ALLEDOS opt freq ES64L-G16RevA.03 45 C1[X(C8H8O)] RM06 Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:14,8,6,7,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nC3O1C3C3C3C3C3C3HHHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1;s14;s14;s14;/rC:.3869,1.5955,-2.0179;1.2823,1.3443,-1.2299;.0543,.6485,-3.122;.7969,-.5323,-3.2265;-.9642,.8979,-4.0469;.528,-1.4462,-4.2345;-1.2343,-.0176,-5.0577;-.4891,-1.1892,-5.1522;1.5859,-.7105,-2.4983;-1.5545,1.8109,-3.9838;1.1109,-2.3628,-4.3085;-2.0289,.1838,-5.7741;-.7014,-1.9058,-5.9443;-.4096,2.8677,-1.9013;-.3195,3.4765,-2.8112;-1.4775,2.655,-1.7572;-.0403,3.4427,-1.0474; opt freq Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 16 12 12 12 12 12 12 1 1 1 1 1 12 1 1 1 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 0 1 1 1 3.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l101.exe) Structure from the checkpoint file: "/scratch/uabbnc/alledos/126764/Gau-247225.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 5 6 6 7 7 8 14 14 14 2 3 14 4 5 6 9 7 10 8 11 8 12 13 15 16 17 1.219 1.4921 1.5055 1.3988 1.3983 1.3869 1.0883 1.3902 1.0891 1.3938 1.0888 1.3918 1.0887 1.089 1.0984 1.0984 1.0937 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 2 2 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 1 15 15 16 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 14 14 14 14 14 3 14 14 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 7 13 13 15 16 17 16 17 17 120.7498 120.8455 118.4047 118.2111 122.59 119.1989 120.5054 118.2313 121.2633 120.3308 120.4003 119.2689 119.9015 120.021 120.0775 119.9806 119.8951 120.1243 120.0829 119.9859 119.9312 111.1453 111.1552 109.0302 107.2053 109.1253 109.1311 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 2 2 14 14 2 2 2 3 3 3 1 1 5 5 1 1 4 4 3 3 9 9 3 3 10 10 4 4 11 11 5 5 12 12 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 14 14 14 14 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 5 4 5 15 16 17 15 16 17 6 9 6 9 7 10 7 10 8 11 8 11 8 12 8 12 7 13 7 13 6 13 6 13 0.0007 -179.9955 -179.9976 0.0062 120.3445 -120.3319 0.013 -59.6572 59.6664 -179.9887 179.9998 -0.0014 -0.0039 179.9949 179.9971 -0.0035 0.001 -179.9996 0.0033 -179.9977 -179.9954 0.0036 0.0024 -179.9965 -179.997 0.0041 0.0001 179.9986 -179.9989 -0.0004 -0.0029 179.9986 179.996 -0.0026 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. 0.00188 0.00574 0.01517 0.01739 0.01789 0.02187 0.02379 0.02507 0.02674 0.02724 0.02774 0.03592 0.05465 0.05477 0.10514 0.10883 0.11275 0.12023 0.12044 0.12302 0.12851 0.12859 0.18181 0.18647 0.19250 0.20384 0.22318 0.27088 0.30083 0.33464 0.33929 0.34274 0.34771 0.35288 0.35724 0.35778 0.35964 0.36759 0.37115 0.43289 0.43842 0.48434 0.48852 0.52617 0.87365 Angle between quadratic step and forces= 58.92 degrees. 1 2 0.00008498 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 2.30352 2.81968 2.84499 2.64341 2.64233 2.62090 2.05667 2.62718 2.05801 2.63389 2.05748 2.63003 2.05729 2.05794 2.07567 2.07564 2.06682 2.10748 2.10915 2.06655 2.06317 2.13960 2.08041 2.10322 2.06353 2.11644 2.10017 2.10138 2.08164 2.09268 2.09476 2.09575 2.09406 2.09256 2.09656 2.09584 2.09415 2.09319 1.93985 1.94002 1.90294 1.87109 1.90460 1.90470 0.00001 -3.14151 -3.14155 0.00011 2.10041 -2.10019 0.00023 -1.04121 1.04138 -3.14140 3.14159 -0.00002 -0.00007 3.14150 3.14154 -0.00006 0.00002 -3.14159 0.00006 -3.14155 -3.14151 0.00006 0.00004 -3.14153 -3.14154 0.00007 0.00000 3.14157 -3.14157 -0.00001 -0.00005 3.14157 3.14152 -0.00004 -0.00002 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -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 0.00000 -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 -0.00001 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 -0.00003 0.00008 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00005 -0.00012 0.00005 0.00003 0.00004 -0.00006 -0.00002 -0.00008 -0.00005 -0.00011 -0.00010 -0.00011 -0.00022 -0.00007 -0.00008 -0.00019 0.00000 0.00002 0.00007 0.00009 0.00005 0.00006 -0.00002 -0.00001 -0.00006 -0.00004 -0.00008 -0.00006 -0.00004 -0.00006 -0.00005 -0.00007 -0.00000 0.00002 -0.00002 0.00001 0.00005 0.00003 0.00007 0.00004 -0.00003 0.00008 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00005 -0.00012 0.00005 0.00003 0.00004 -0.00006 -0.00002 -0.00008 -0.00005 -0.00011 -0.00010 -0.00011 -0.00022 -0.00007 -0.00008 -0.00019 0.00000 0.00002 0.00007 0.00009 0.00005 0.00006 -0.00002 -0.00001 -0.00006 -0.00004 -0.00008 -0.00006 -0.00004 -0.00006 -0.00005 -0.00007 -0.00000 0.00002 -0.00002 0.00001 0.00005 0.00003 0.00007 0.00004 2.30350 2.81977 2.84502 2.64341 2.64233 2.62092 2.05668 2.62718 2.05800 2.63388 2.05748 2.63004 2.05729 2.05794 2.07565 2.07565 2.06683 2.10747 2.10920 2.06651 2.06312 2.13965 2.08041 2.10322 2.06353 2.11644 2.10016 2.10140 2.08163 2.09267 2.09476 2.09576 2.09406 2.09259 2.09654 2.09584 2.09418 2.09317 1.93991 1.93991 1.90299 1.87111 1.90464 1.90464 -0.00000 3.14159 3.14159 -0.00000 2.10031 -2.10029 0.00001 -1.04128 1.04130 -3.14158 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.000312 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.163485e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 5 6 6 7 7 8 14 14 14 2 3 14 4 5 6 9 7 10 8 11 8 12 13 15 16 17 1.219 1.4921 1.5055 1.3988 1.3983 1.3869 1.0883 1.3902 1.0891 1.3938 1.0888 1.3918 1.0887 1.089 1.0984 1.0984 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 1 15 15 16 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 14 14 14 14 14 14 3 14 14 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 7 13 13 15 16 17 16 17 17 120.7498 120.8455 118.4047 118.2111 122.59 119.1989 120.5054 118.2313 121.2633 120.3308 120.4003 119.2689 119.9015 120.021 120.0775 119.9806 119.8951 120.1243 120.0829 119.9859 119.9312 111.1453 111.1552 109.0302 107.2053 109.1253 109.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 14 14 2 2 2 3 3 3 1 1 5 5 1 1 4 4 3 3 9 9 3 3 10 10 4 4 11 11 5 5 12 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 14 14 14 14 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 5 4 5 15 16 17 15 16 17 6 9 6 9 7 10 7 10 8 11 8 11 8 12 8 12 7 13 7 13 6 13 6 0.0007 180.0045 180.0024 0.0062 120.3445 -120.3319 0.013 -59.6572 59.6664 -179.9887 -180.0002 -0.0014 -0.0039 179.9949 179.9971 -0.0035 0.001 180.0004 0.0033 180.0023 -179.9954 0.0036 0.0024 -179.9965 180.003 0.0041 0.0001 179.9986 -179.9989 -0.0004 -0.0029 -180.0014 179.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Mesitylene 2.265000 2.248200 0.000000 1.218973 0.000000 1.492112 2.360552 0.000000 2.481226 2.782782 1.398835 0.000000 2.535557 3.630700 1.398259 2.412517 0.000000 3.766328 4.169376 2.418660 1.386919 2.785109 0.000000 3.804039 4.779163 2.418930 2.782810 1.390241 2.413363 0.000000 4.283193 4.994109 2.791818 2.406976 2.409042 1.393796 1.391754 0.000000 2.643094 2.433762 2.140453 1.088346 3.389422 2.162120 3.870921 3.402610 0.000000 2.771335 3.981159 2.163867 3.404933 1.089051 3.874106 2.144589 3.391331 4.292597 0.000000 4.630253 4.821813 3.404740 2.149411 3.873881 1.088772 3.400210 2.156193 2.496502 4.962871 0.000000 4.683807 5.741173 3.404340 3.871479 2.150973 3.400755 1.088669 2.154769 4.959570 2.465305 4.300211 0.000000 5.372131 6.060003 3.880832 3.393736 3.395571 2.155419 2.153001 1.089014 4.305211 4.287825 2.483731 2.481508 0.000000 1.505506 2.373672 2.574905 3.843450 2.965015 4.993277 4.355210 5.199343 4.140283 2.600844 5.955243 4.982366 6.262356 0.000000 2.160111 3.100390 2.869440 4.182003 2.931146 5.193904 4.253491 5.222809 4.610716 2.382098 6.195559 4.747912 6.239476 1.098398 0.000000 2.160219 3.100419 2.869648 4.182181 2.931465 5.194111 4.253813 5.223074 4.610851 2.382451 6.195740 4.748278 6.239746 1.098380 1.768233 0.000000 2.129918 2.487158 3.481441 4.609809 4.040643 5.863628 5.429725 6.205280 4.690269 3.684856 6.757522 6.075926 7.281692 1.093713 1.786024 1.786074 0.000000 C8H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:14,8,6,7,4,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nC3O1C3C3C3C3C3C3HHHHHCHHH/rB:s1;s1;s3;s3;s4;s5;s6s7;s4;s5;s6;s7;s8;s1;s14;s14;s14;/rC:-1.692,-.2018,0;-2.2095,-1.3054,.0001;-.2071,-.0554,0;.5719,-1.2173,0;.4269,1.1908,0;1.9565,-1.1366,0;1.8147,1.2725,0;2.5798,.11,0;.0621,-2.1789,0;-.1605,2.1079,0;2.5551,-2.0461,-.0001;2.3009,2.2466,.0001;3.6669,.1749,0;-2.5346,1.0459,-.0001;-2.3274,1.6639,.884;-2.3277,1.6639,-.8842;-3.591,.7627,.0002; 3.6999237 1.2241405 0.9251204 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 142 RedAO= T EigKep= 4.66D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 151 151 151 151 151 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -384.616318520302 -384.616318520 1 3.822015916058e+02 -1.699131059803e+03 5.302985008314e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 12884901888 LenX= 12884849655 LenY= 12884826413 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2650, EpsInf= 2.2482) 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. 5025 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=82685837. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 12884901888 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.52D-15 1.85D-09 XBig12= 1.21D+02 5.87D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.52D-15 1.85D-09 XBig12= 1.44D+01 8.69D-01. 51 vectors produced by pass 2 Test12= 6.52D-15 1.85D-09 XBig12= 1.35D-01 5.65D-02. 51 vectors produced by pass 3 Test12= 6.52D-15 1.85D-09 XBig12= 6.12D-04 3.59D-03. 51 vectors produced by pass 4 Test12= 6.52D-15 1.85D-09 XBig12= 1.84D-06 2.02D-04. 48 vectors produced by pass 5 Test12= 6.52D-15 1.85D-09 XBig12= 2.33D-09 5.19D-06. 14 vectors produced by pass 6 Test12= 6.52D-15 1.85D-09 XBig12= 1.94D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 6.52D-15 1.85D-09 XBig12= 1.87D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 320 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.375 1.418 109.392 -0.000 0.001 39.221 163.045 10.640 152.311 -0.000 0.001 52.363 (Enter /prod/nvhpc-24.5/gaussian/16a3/g16/l716.exe) PT393.800S 2025-03-16T19:41:54.000 -19.21295 -10.33871 -10.26081 -10.25956 -10.25776 -10.25577 -10.25450 -10.25402 -10.24056 -1.05326 -0.87338 -0.78395 -0.76168 -0.73799 -0.63792 -0.61573 -0.56005 -0.51828 -0.47516 -0.46653 -0.45217 -0.44966 -0.43279 -0.42404 -0.39375 -0.38750 -0.36511 -0.36273 -0.35169 -0.26842 -0.26546 -0.26005 -0.04380 0.00127 0.05307 0.10190 0.13026 0.15812 0.16300 0.17058 0.17507 0.19188 0.19888 0.20789 0.24219 0.27963 0.29940 0.31076 0.32640 0.35775 0.38331 0.48690 0.51009 0.52730 0.54123 0.54408 0.56564 0.57737 0.58523 0.59539 0.60371 0.60997 0.61976 0.62706 0.64729 0.66747 0.67747 0.70187 0.72728 0.74795 0.76596 0.80127 0.80190 0.80745 0.82713 0.85264 0.85427 0.87208 0.90580 0.92819 0.94152 0.95834 0.99037 1.03063 1.03473 1.06741 1.09328 1.12928 1.15573 1.17826 1.25454 1.28162 1.30926 1.32326 1.40017 1.41734 1.41993 1.42740 1.46337 1.48252 1.48387 1.49381 1.67241 1.75770 1.76535 1.76888 1.79964 1.82873 1.85221 1.86034 1.86108 1.90623 1.96467 2.00042 2.01108 2.04083 2.07105 2.11519 2.13268 2.13672 2.14594 2.19373 2.24407 2.26205 2.26956 2.28692 2.38244 2.42008 2.50283 2.55899 2.58384 2.58641 2.63993 2.65884 2.73117 2.73950 2.75765 2.86187 2.98395 2.99044 3.15750 3.39292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C O C C C C C C H H H H H C H H H 0.419548 -0.464915 0.052706 -0.182348 -0.199145 -0.171319 -0.173017 -0.155879 0.189035 0.168307 0.178716 0.176802 0.178918 -0.623321 0.201501 0.201524 0.202885 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 14 C O C C C C C C C 0.419548 -0.464915 0.052706 0.006687 -0.030838 0.007397 0.003785 0.023039 -0.017410 0.00000 8.39996791e-01 1.09096125e+00 -1.90631059e-05 1.32374508e+02 1.41754544e+00 1.09391530e+02 -7.72992415e-05 5.77897917e-04 3.92212704e+01 -0.0009 0.0006 0.0010 3.8613 20.9231 28.8961 64.7753 153.9931 186.7210 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.6825 153.9820 186.7168 223.5356 370.6969 410.9918 427.9316 465.5364 597.5572 603.0314 624.1478 701.5881 749.1792 772.6876 863.3700 942.0116 969.8990 981.8880 1005.5682 1010.7811 1046.0768 1055.6503 1101.2520 1107.5851 1165.5470 1183.7135 1299.7780 1325.2199 1387.6198 1394.3316 1459.6885 1467.6808 1486.8205 1534.2847 1657.6341 1678.5764 1820.4193 3043.9833 3122.5560 3165.6185 3172.5253 3181.8433 3189.0122 3196.7867 3203.9137 3.9762 4.5688 1.0301 3.9012 4.4136 2.9465 3.3607 4.4113 4.4198 2.3579 6.3496 1.8848 4.7161 1.6633 1.2491 1.3432 2.0239 1.3533 1.2926 5.3925 1.9649 2.3524 2.1171 1.4639 1.0789 1.1191 2.7452 1.3746 5.8786 1.6138 1.0525 1.0459 2.5330 2.5341 6.4181 6.3740 11.4671 1.0387 1.1007 1.1031 1.0853 1.0887 1.0929 1.0971 1.0956 0.0098 0.0638 0.0212 0.1149 0.3573 0.2932 0.3626 0.5633 0.9299 0.5052 1.4574 0.5466 1.5596 0.5851 0.5486 0.7022 1.1218 0.7687 0.7701 3.2460 1.2668 1.5446 1.5127 1.0580 0.8636 0.9239 2.7325 1.4223 6.6691 1.8485 1.3212 1.3274 3.2991 3.5147 10.3905 10.5815 22.3895 5.6704 6.3231 6.5128 6.4359 6.4939 6.5485 6.6056 6.6264 3.9033 0.0451 0.5657 6.4452 1.2566 0.0001 0.0187 1.0524 35.7802 11.6054 1.3433 34.1603 1.7521 36.3918 0.1116 2.9709 25.3972 0.2241 0.2897 1.0242 3.2645 8.4449 0.6599 11.8371 0.3996 17.8615 202.6851 16.7646 14.6059 101.4954 12.0747 15.0993 26.1994 5.4004 8.7874 34.2857 239.6639 1.2263 4.7131 13.3027 0.2171 6.9189 24.8804 20.4698 10.9557 -0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 0.02 -0.00 0.00 -0.13 0.00 0.00 0.15 -0.00 0.00 -0.17 0.00 -0.00 0.15 0.00 -0.00 -0.02 -0.00 0.00 -0.22 0.00 0.00 0.28 -0.00 0.00 -0.30 0.00 -0.00 0.27 0.00 -0.00 -0.05 -0.00 -0.00 -0.29 -0.14 0.13 -0.35 0.14 -0.13 -0.35 -0.00 -0.00 -0.39 -0.00 -0.00 0.04 -0.00 -0.00 -0.19 0.00 0.00 0.29 0.00 0.00 0.24 0.00 0.00 0.22 -0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.26 0.00 0.00 0.31 0.00 0.00 0.31 -0.00 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 -0.55 0.00 -0.00 -0.11 -0.13 0.05 -0.12 0.13 -0.05 -0.12 -0.00 -0.00 -0.27 -0.00 0.00 0.02 0.00 -0.00 -0.03 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 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1.666 1.395 7 0.951 1.642 1.328 8 0.977 1.587 1.192 9 1.084 1.379 0.821 10 1.089 1.370 0.808 11 1.108 1.335 0.761 12 1.182 1.208 0.613 13 1.230 1.131 0.536 14 1.254 1.093 0.501 0.262719e-30 -30.580508 -70.414221 0.230166e+17 16.362041 37.674991 0.358484e-44 -44.445530 -102.339615 1 0.432238e+01 0.635723 1.463806 2 0.179702e+01 0.254552 0.586128 3 0.147328e+01 0.168284 0.387488 4 0.122087e+01 0.086670 0.199566 5 0.703449e+00 -0.152768 -0.351760 6 0.624287e+00 -0.204616 -0.471145 7 0.595229e+00 -0.225316 -0.518809 8 0.537862e+00 -0.269329 -0.620153 9 0.390578e+00 -0.408292 -0.940128 10 0.385778e+00 -0.413663 -0.952494 11 0.367998e+00 -0.434154 -0.999677 12 0.311418e+00 -0.506657 -1.166620 13 0.282138e+00 -0.549538 -1.265357 14 0.268944e+00 -0.570338 -1.313252 0.314064e+03 2.497018 5.749597 1 0.485120e+01 0.685849 1.579226 2 0.236528e+01 0.373883 0.860896 3 0.205581e+01 0.312983 0.720669 4 0.181929e+01 0.259902 0.598447 5 0.136304e+01 0.134509 0.309718 6 0.129983e+01 0.113888 0.262236 7 0.127737e+01 0.106315 0.244800 8 0.123437e+01 0.091444 0.210559 9 0.113447e+01 0.054793 0.126165 10 0.113153e+01 0.053664 0.123567 11 0.112082e+01 0.049538 0.114064 12 0.108905e+01 0.037048 0.085307 13 0.107411e+01 0.031049 0.071492 14 0.106774e+01 0.028466 0.065546 0.100000e+01 0.000000 0.000000 0.109930e+09 8.041118 18.515357 0.666660e+06 5.823905 13.410036 opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1351 2.7729 -0.0000 3.4997 -49.6571 -49.3539 -54.0010 -6.8510 0.0003 0.0002 1.3469 1.6501 -2.9970 -6.8510 0.0003 0.0002 18.0233 1.8060 -0.0001 9.6620 14.1856 -0.0000 -9.0363 -0.8408 -0.0001 0.0008 -1063.2103 -393.9734 -59.6298 -26.4847 -0.0019 -3.3161 0.0003 0.0008 -0.0013 -258.7197 -206.5394 -82.3962 0.0009 0.0026 1.1686 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