Gaussian 16 GINC-EXP-7-04 HUS21 Title Card Required ES64L-G16RevC.01 28-May-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 20 20 30 30 172 (5D, 7F) def2SVP 54 54 54 54 54 54 54 C1[X(C8H12)] C1[X(C8H12)] C1[X(C8H12)] C1[X(C8H12)] C1[X(C8H12)] C1[X(C8H12)] C1[X(C8H12)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 96.0856 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6917,-1.5196,-.3519;-.6918,-1.5195,.3519;1.8037,-.6753,.3191;-1.8038,-.6752,-.3191;1.9075,.7869,-.1594;-1.9074,.7869,.1594;.5962,1.408,-.0472;-.5961,1.4079,.0472;.599,-1.2679,-1.4146;1.0478,-2.5588,-.3223;-.5991,-1.2677,1.4146;-1.0479,-2.5587,.3224;2.7701,-1.1525,.111;1.6767,-.7034,1.4088;-2.7702,-1.1524,-.1109;-1.6769,-.7033,-1.4088;2.2492,.8091,-1.2002;2.6496,1.3209,.443;-2.2491,.8092,1.2001;-2.6495,1.321,-.443; /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/hus21/job_39850686/Gau-1082914.inp" -scrdir="/scratch/hus21/job_39850686/" nproc=8 mem=16GB #p opt freq wb97xd def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=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 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 2 3 9 10 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 8 1.5522 1.5491 1.096 1.0989 1.5491 1.0961 1.0989 1.542 1.0977 1.0974 1.5419 1.0977 1.0974 1.4553 1.0957 1.0949 1.4552 1.0956 1.0949 1.196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 9 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 6 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 7 116.3199 111.36 106.0616 110.8265 105.7317 105.7054 116.3244 111.3613 106.0568 110.823 105.7341 105.705 115.5143 108.2355 109.4559 107.1058 109.8887 106.2 115.5081 108.2328 109.4601 107.1102 109.889 106.2005 108.6703 109.571 109.7172 110.2181 111.1098 107.5406 108.6737 109.5751 109.7158 110.2178 111.1091 107.5355 154.7288 154.742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 3 3 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 17 18 4 19 20 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 8 4 11 12 4 11 12 4 11 12 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 8 8 7 7 7 6 105.0977 -23.1729 -137.6936 -23.1727 -151.4433 94.036 -137.6959 94.0335 -20.4872 -90.6839 149.2893 33.9538 37.8461 -82.1807 162.4838 151.9277 31.9009 -83.4347 -90.6863 149.2873 33.9505 37.8463 -82.18 162.4831 151.927 31.9006 -83.4363 52.6503 -67.833 174.3146 173.2921 52.8088 -65.0435 -71.7624 167.7543 49.9019 52.6482 -67.8393 174.3129 173.2858 52.7983 -65.0495 -71.7656 167.7469 49.8991 -19.5327 100.5496 -140.3425 -19.5356 100.5537 -140.3453 1.541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 180 A 172 A 284 180 364.0769930214 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00419 0.00489 0.00950 0.02295 0.02337 0.03209 0.03348 0.03813 0.03938 0.04444 0.04690 0.04762 0.04854 0.05907 0.06140 0.06529 0.08207 0.08471 0.08808 0.08916 0.09327 0.09913 0.11070 0.11276 0.12251 0.12497 0.12880 0.13144 0.15072 0.18579 0.20251 0.21937 0.24713 0.26824 0.26834 0.27587 0.28089 0.30530 0.33802 0.33853 0.33936 0.33962 0.33968 0.34028 0.34124 0.34137 0.34170 0.34252 0.34443 0.34622 0.37079 0.37440 1.08232 -1.40154945e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A31 A32 A33 A34 A35 A36 A37 A38 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.94085 2.91784 2.08643 2.08104 2.91784 2.08643 2.08104 2.92009 2.08296 2.08442 2.92009 2.08296 2.08442 2.76105 2.08459 2.08097 2.76105 2.08459 2.08097 2.28705 2.07255 1.91313 1.86564 1.90698 1.85424 1.83564 2.07255 1.91313 1.86564 1.90698 1.85424 1.83564 2.02162 1.90234 1.90110 1.88297 1.89628 1.85222 2.02162 1.90234 1.90110 1.88297 1.89628 1.85222 1.86942 1.92266 1.92686 1.91548 1.96928 1.86067 1.86942 1.92266 1.92686 1.91548 1.96927 1.86067 2.74378 2.74381 1.86808 -0.33991 -2.32074 -0.33991 -2.54790 1.75445 -2.32074 1.75445 -0.22638 -1.53397 2.62276 0.60909 0.67694 -1.44951 2.82000 2.64902 0.52256 -1.49111 -1.53396 2.62277 0.60910 0.67695 -1.44950 2.82001 2.64903 0.52257 -1.49110 0.82223 -1.26024 2.97257 2.95897 0.87650 -1.17388 -1.32337 2.87735 0.82697 0.82222 -1.26025 2.97256 2.95896 0.87649 -1.17389 -1.32338 2.87734 0.82696 -0.31213 1.77495 -2.43604 -0.31213 1.77496 -2.43603 0.05199 -0.00001 0.00004 -0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -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 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00011 -0.00007 0.00002 0.00011 -0.00007 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00009 -0.00002 0.00007 0.00009 -0.00002 0.00007 0.00014 -0.00028 -0.00004 0.00008 0.00001 0.00007 0.00024 -0.00028 -0.00004 0.00008 0.00001 0.00007 0.00024 -0.00013 0.00014 -0.00013 -0.00012 0.00015 0.00009 -0.00013 0.00014 -0.00013 -0.00012 0.00015 0.00009 0.00009 -0.00013 -0.00002 -0.00005 0.00005 0.00006 0.00009 -0.00013 -0.00002 -0.00005 0.00005 0.00006 -0.00013 -0.00014 0.00054 0.00080 0.00050 0.00080 0.00106 0.00076 0.00050 0.00076 0.00046 -0.00032 -0.00019 -0.00031 -0.00060 -0.00047 -0.00060 -0.00029 -0.00016 -0.00028 -0.00032 -0.00019 -0.00031 -0.00061 -0.00048 -0.00060 -0.00029 -0.00016 -0.00028 0.00011 0.00019 0.00022 0.00013 0.00021 0.00023 0.00025 0.00033 0.00036 0.00012 0.00020 0.00022 0.00013 0.00021 0.00023 0.00025 0.00033 0.00036 -0.00012 -0.00026 -0.00019 -0.00013 -0.00026 -0.00019 0.00023 0.00003 0.00006 0.00004 -0.00002 0.00006 0.00004 -0.00002 -0.00006 -0.00005 0.00002 -0.00006 -0.00005 0.00002 -0.00003 0.00005 -0.00007 -0.00003 0.00005 -0.00008 -0.00011 0.00010 -0.00004 -0.00001 -0.00007 0.00019 -0.00019 0.00010 -0.00004 -0.00001 -0.00007 0.00019 -0.00019 -0.00000 -0.00005 0.00016 0.00004 -0.00008 -0.00009 -0.00000 -0.00005 0.00016 0.00004 -0.00008 -0.00009 -0.00002 0.00002 0.00018 -0.00009 -0.00002 -0.00008 -0.00002 0.00002 0.00018 -0.00009 -0.00002 -0.00008 0.00004 0.00004 -0.00020 -0.00014 0.00011 -0.00014 -0.00009 0.00016 0.00011 0.00016 0.00041 0.00012 0.00009 0.00014 0.00007 0.00005 0.00010 -0.00009 -0.00011 -0.00006 0.00011 0.00009 0.00014 0.00007 0.00005 0.00010 -0.00009 -0.00011 -0.00007 0.00004 0.00014 0.00012 0.00001 0.00012 0.00009 -0.00012 -0.00001 -0.00004 0.00004 0.00015 0.00012 0.00001 0.00012 0.00009 -0.00012 -0.00001 -0.00003 -0.00046 -0.00049 -0.00066 -0.00046 -0.00049 -0.00067 0.00079 0.00002 0.00017 -0.00003 -0.00000 0.00017 -0.00003 -0.00000 -0.00004 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 0.00006 0.00003 -0.00001 0.00006 0.00003 -0.00001 0.00003 -0.00018 -0.00008 0.00007 -0.00006 0.00025 0.00004 -0.00018 -0.00008 0.00007 -0.00006 0.00025 0.00004 -0.00012 0.00010 0.00003 -0.00008 0.00007 0.00000 -0.00012 0.00010 0.00003 -0.00008 0.00007 0.00000 0.00008 -0.00011 0.00016 -0.00014 0.00003 -0.00002 0.00008 -0.00011 0.00016 -0.00014 0.00003 -0.00002 -0.00009 -0.00010 0.00034 0.00065 0.00061 0.00065 0.00097 0.00092 0.00061 0.00092 0.00087 -0.00021 -0.00010 -0.00017 -0.00053 -0.00042 -0.00050 -0.00038 -0.00027 -0.00034 -0.00021 -0.00010 -0.00018 -0.00054 -0.00043 -0.00050 -0.00039 -0.00028 -0.00035 0.00015 0.00034 0.00034 0.00014 0.00032 0.00032 0.00013 0.00032 0.00032 0.00015 0.00034 0.00034 0.00014 0.00032 0.00033 0.00014 0.00032 0.00033 -0.00058 -0.00075 -0.00085 -0.00058 -0.00075 -0.00086 0.00101 2.94087 2.91801 2.08640 2.08104 2.91801 2.08640 2.08104 2.92005 2.08295 2.08441 2.92005 2.08295 2.08441 2.76111 2.08462 2.08097 2.76111 2.08462 2.08097 2.28708 2.07237 1.91305 1.86571 1.90692 1.85449 1.83568 2.07237 1.91305 1.86571 1.90692 1.85449 1.83568 2.02149 1.90244 1.90114 1.88289 1.89636 1.85222 2.02149 1.90244 1.90114 1.88289 1.89636 1.85222 1.86950 1.92255 1.92702 1.91534 1.96931 1.86065 1.86950 1.92255 1.92702 1.91534 1.96931 1.86065 2.74369 2.74371 1.86842 -0.33925 -2.32013 -0.33925 -2.54693 1.75537 -2.32013 1.75537 -0.22550 -1.53418 2.62266 0.60892 0.67641 -1.44994 2.81951 2.64863 0.52229 -1.49146 -1.53417 2.62266 0.60892 0.67642 -1.44993 2.81951 2.64864 0.52229 -1.49145 0.82238 -1.25990 2.97291 2.95911 0.87682 -1.17355 -1.32324 2.87767 0.82729 0.82237 -1.25991 2.97290 2.95910 0.87682 -1.17356 -1.32324 2.87766 0.82728 -0.31271 1.77420 -2.43689 -0.31271 1.77421 -2.43688 0.05300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.001079 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.831749e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 2 3 9 10 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 8 1.5562 1.5441 1.1041 1.1012 1.5441 1.1041 1.1012 1.5452 1.1023 1.103 1.5452 1.1023 1.103 1.4611 1.1031 1.1012 1.4611 1.1031 1.1012 1.2103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 9 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 6 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 7 118.7486 109.6143 106.8935 109.262 106.2401 105.1743 118.7486 109.6143 106.8935 109.262 106.24 105.1743 115.8301 108.9958 108.9253 107.886 108.6489 106.1244 115.83 108.9958 108.9253 107.886 108.6489 106.1245 107.1098 110.1602 110.4011 109.7488 112.8312 106.6085 107.1097 110.1602 110.401 109.7489 112.8311 106.6086 157.2072 157.2086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 3 3 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 17 18 4 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 4 11 12 4 11 12 4 11 12 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 8 8 7 7 7 107.0333 -19.4753 -132.9686 -19.4753 -145.984 100.5228 -132.9685 100.5228 -12.9705 -87.8901 150.2729 34.8982 38.7861 -83.051 161.5743 151.7774 29.9404 -85.4343 -87.8895 150.2735 34.8988 38.7867 -83.0504 161.5749 151.778 29.9409 -85.4338 47.1103 -72.2063 170.3156 169.5366 50.22 -67.2581 -75.8235 164.8599 47.3818 47.1098 -72.2069 170.315 169.536 50.2194 -67.2588 -75.824 164.8594 47.3812 -17.8839 101.6973 -139.5745 -17.8835 101.6977 -139.574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0134621318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6917,-1.5196,-.3519;-.6918,-1.5195,.3519;1.8037,-.6753,.3191;-1.8038,-.6752,-.3191;1.9075,.7869,-.1594;-1.9074,.7869,.1594;.5962,1.408,-.0472;-.5961,1.4079,.0472;.599,-1.2679,-1.4146;1.0478,-2.5588,-.3223;-.5991,-1.2677,1.4146;-1.0479,-2.5587,.3224;2.7701,-1.1525,.111;1.6767,-.7034,1.4088;-2.7702,-1.1524,-.1109;-1.6769,-.7033,-1.4088;2.2492,.8091,-1.2002;2.6496,1.3209,.443;-2.2491,.8092,1.2001;-2.6495,1.321,-.443; 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3.0523802 1.9417291 1.2885598 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= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 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 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= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 1 -9.29888210e-05 5.81636222e-01 -7.59213781e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004653412 0.000010681 0.018937740 -0.004650970 -0.000013843 -0.018924973 -0.001049791 -0.000930332 -0.010771879 0.001057675 -0.000979884 0.010773237 0.003007547 0.000962697 0.005843375 -0.003051232 0.001021075 -0.005903580 0.026289413 -0.003618974 -0.003802219 -0.026270301 -0.003601036 0.003797176 -0.001242781 0.002554713 -0.003462625 0.001288914 -0.001507989 -0.001522739 0.001245102 0.002549502 0.003447229 -0.001296954 -0.001508351 0.001525072 0.003396077 -0.000936548 0.000143129 -0.001230391 0.000783662 0.002711385 -0.003386970 -0.000926511 -0.000147023 0.001234809 0.000777932 -0.002718504 0.002016930 0.001201473 -0.004091089 0.005460745 0.001487366 0.000628098 -0.002033680 0.001197322 0.004152111 -0.005437554 0.001477044 -0.000613922 0.026289413 0.006742488 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) Closed 1 1 1 -311.683465013534 -311.683489629047 -0.000024615513 -311.683491136901 -0.000001507853 -311.683491172003 -0.000000035102 -311.683491178813 -0.000000006810 -311.683491179011 -0.000000000197 -311.683491179037 -0.000000000026 -311.683491179039 -0.000000000002 -311.683491179 8 3.077965480240e+02 -1.445554736627e+03 4.630889546310e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147414826 LenY= 2147381985 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 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT687.600S 2025-05-28T20:13:03.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H -0.038794 -0.038842 -0.050666 -0.050638 0.072518 0.072569 -0.173852 -0.173612 0.023343 0.024101 0.023348 0.024095 0.024390 0.031079 0.024397 0.031078 0.046196 0.041559 0.046167 0.041564 -0.00000 -10.31523 -10.31519 -10.29969 -10.29968 -10.29427 -10.29425 -10.28047 -10.27820 -0.91804 -0.88035 -0.84864 -0.77149 -0.76395 -0.68099 -0.65884 -0.57577 -0.56371 -0.54628 -0.52728 -0.51349 -0.50277 -0.46931 -0.46633 -0.45811 -0.43027 -0.40602 -0.39926 -0.39523 -0.32604 -0.32406 0.10147 0.12558 0.14095 0.15114 0.16040 0.17357 0.18903 0.20643 0.21726 0.21738 0.22407 0.23058 0.23478 0.26643 0.28619 0.30275 0.32085 0.32522 0.35878 0.37721 0.37762 0.44350 0.44763 0.50840 0.50965 0.52571 0.54234 0.57571 0.58297 0.63772 0.65084 0.66784 0.67169 0.70042 0.70287 0.70989 0.71815 0.72671 0.72929 0.73787 0.74272 0.76286 0.76518 0.76697 0.78167 0.78171 0.78557 0.78982 0.80543 0.80548 0.81572 0.81815 0.84430 0.84635 0.86523 0.90043 0.94747 0.96353 1.05345 1.08921 1.09531 1.09716 1.12654 1.20693 1.26264 1.27125 1.28007 1.32649 1.38370 1.40005 1.41265 1.42116 1.53344 1.60594 1.61999 1.62107 1.64303 1.67379 1.69041 1.70850 1.77307 1.78581 1.79293 1.80520 1.81756 1.87592 1.88427 1.89705 1.90313 1.90352 1.90671 1.94240 1.94377 1.95791 1.95869 1.97034 1.97730 1.99669 2.01741 2.02569 2.04423 2.09651 2.09809 2.13292 2.13522 2.16493 2.19240 2.22140 2.24982 2.27940 2.30257 2.32242 2.33265 2.39519 2.42943 2.45054 2.49842 2.52250 2.54469 2.55368 2.58295 2.64040 2.64625 2.68125 2.73069 2.76852 2.77987 2.84927 2.91979 2.94583 2.95908 2.99256 3.02927 3.04986 3.06786 3.07607 3.10035 3.11969 3.13941 3.18195 3.19676 3.60917 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H -0.042952 -0.042952 -0.053665 -0.053667 0.065178 0.065179 -0.174457 -0.174434 0.024482 0.025152 0.024482 0.025152 0.027194 0.033539 0.027194 0.033539 0.049339 0.046177 0.049339 0.046178 -0.00000 -8.81930493e-06 5.35872879e-01 1.69326418e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 1.3621 0.0000 1.3621 -44.9780 -53.5426 -50.1364 0.0001 0.4408 -0.0000 4.5744 -3.9903 -0.5840 0.0001 0.4408 -0.0000 -0.0000 14.4123 0.0000 -0.0001 -4.3644 0.0000 -0.0000 1.2179 0.0000 0.2168 -743.2749 -508.6186 -115.1261 0.0001 2.1430 0.0004 -0.0000 1.7997 -0.0000 -199.8948 -143.8724 -105.3742 -0.0000 -0.6600 0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -311.6834912 5.917E-9 3.566E-5 3.4038703,-2.9667059,-0.4371643,-0.0001855,-0.3099788,0.0000402 C01 [X(C8H12)] -0.0000208 -0.5358729 0.000006 -0.000006367 -0.000024036 -0.000014127 0.000006431 -0.000024132 0.000014225 0.000022509 0.000037853 0.000009356 -0.000022613 0.000038244 -0.000009318 0.000011322 -0.000039429 -0.000006109 -0.000011082 -0.000040215 0.000005903 0.000017055 0.000015770 0.000178340 -0.000017491 0.000017464 -0.000178344 -0.000006150 0.000002627 0.000004824 -0.000014297 -0.000005338 -0.000006233 0.000006150 0.000002630 -0.000004879 0.000014328 -0.000005341 0.000006249 -0.000002155 0.000007376 0.000003741 0.000001462 -0.000002107 0.000000587 0.000002201 0.000007410 -0.000003776 -0.000001469 -0.000002099 -0.000000548 -0.000005214 -0.000003912 -0.000016378 0.000001094 0.000010547 -0.000017354 0.000005270 -0.000003853 0.000016302 -0.000000983 0.000010540 0.000017539 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6966,-1.5012,-.3466;-.6967,-1.5012,.3466;1.8464,-.6963,.2971;-1.8464,-.6962,-.2971;1.9482,.7868,-.1245;-1.9482,.7869,.1244;.6042,1.3527,-.034;-.6041,1.3527,.034;.5854,-1.197,-1.4021;1.0361,-2.5482,-.3826;-.5855,-1.1969,1.4021;-1.0362,-2.5481,.3826;2.8049,-1.1837,.0549;1.7465,-.745,1.3945;-2.805,-1.1835,-.0549;-1.7466,-.745,-1.3945;2.3157,.8629,-1.1618;2.6782,1.3163,.5076;-2.3156,.863,1.1618;-2.6781,1.3164,-.5077; Gaussian 16 GINC-EXP-7-04 HUS21 Title Card Required ES64L-G16RevC.01 54 C1[X(C8H12)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6966,-1.5012,-.3466;-.6967,-1.5012,.3466;1.8464,-.6963,.2971;-1.8464,-.6962,-.297;1.9482,.7868,-.1245;-1.9482,.7869,.1244;.6042,1.3527,-.034;-.6041,1.3527,.034;.5854,-1.197,-1.4021;1.0361,-2.5482,-.3826;-.5855,-1.1969,1.4021;-1.0362,-2.5481,.3826;2.8049,-1.1837,.0549;1.7465,-.745,1.3945;-2.805,-1.1835,-.0549;-1.7466,-.745,-1.3945;2.3157,.8629,-1.1618;2.6782,1.3163,.5076;-2.3156,.863,1.1618;-2.6781,1.3164,-.5077; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l101.exe) Structure from the checkpoint file: "/scratch/hus21/job_39850686/Gau-1082915.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 2 3 9 10 4 11 12 5 13 14 6 15 16 7 17 18 8 19 20 8 1.5562 1.5441 1.1041 1.1012 1.5441 1.1041 1.1012 1.5452 1.1023 1.103 1.5452 1.1023 1.103 1.4611 1.1031 1.1012 1.4611 1.1031 1.1012 1.2103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 9 1 1 1 4 4 11 1 1 1 5 5 13 2 2 2 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 6 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 8 3 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 7 118.7486 109.6143 106.8935 109.262 106.2401 105.1743 118.7486 109.6143 106.8935 109.262 106.24 105.1743 115.8301 108.9958 108.9253 107.886 108.6489 106.1244 115.83 108.9958 108.9253 107.886 108.6489 106.1245 107.1098 110.1602 110.4011 109.7488 112.8312 106.6085 107.1097 110.1602 110.401 109.7489 112.8311 106.6086 157.2072 157.2086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3 3 3 9 9 9 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 3 17 18 4 19 20 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 8 4 11 12 4 11 12 4 11 12 5 13 14 5 13 14 5 13 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 8 8 7 7 7 6 107.0333 -19.4753 -132.9686 -19.4753 -145.984 100.5228 -132.9685 100.5228 -12.9705 -87.8901 150.2729 34.8982 38.7861 -83.051 161.5743 151.7774 29.9404 -85.4343 -87.8895 150.2735 34.8988 38.7867 -83.0504 161.5749 151.778 29.9409 -85.4338 47.1103 -72.2063 170.3156 169.5366 50.22 -67.2581 -75.8235 164.8599 47.3818 47.1098 -72.2069 170.315 169.536 50.2194 -67.2588 -75.824 164.8594 47.3812 -17.8839 101.6973 -139.5745 -17.8835 101.6977 -139.574 2.9786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00143 0.00171 0.00265 0.00330 0.00393 0.02194 0.02646 0.03444 0.03697 0.03736 0.03789 0.03973 0.04004 0.04328 0.04712 0.04812 0.06535 0.06644 0.07349 0.07417 0.07737 0.07865 0.08241 0.08706 0.09100 0.09122 0.10915 0.11216 0.11309 0.12118 0.16312 0.19296 0.19924 0.20646 0.26438 0.26599 0.26701 0.28283 0.29751 0.33246 0.33289 0.33355 0.33374 0.33516 0.33570 0.33652 0.33771 0.33789 0.33845 0.33952 0.34070 0.36102 0.37223 1.07974 Angle between quadratic step and forces= 64.14 degrees. 1 2 3 0.00081749 0.00000249 0.00000000 0.00000266 0.00000146 0.00000146 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A31 A32 A33 A34 A35 A36 A37 A38 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.94085 2.91784 2.08643 2.08104 2.91784 2.08643 2.08104 2.92009 2.08296 2.08442 2.92009 2.08296 2.08442 2.76105 2.08459 2.08097 2.76105 2.08459 2.08097 2.28705 2.07255 1.91313 1.86564 1.90698 1.85424 1.83564 2.07255 1.91313 1.86564 1.90698 1.85424 1.83564 2.02162 1.90234 1.90110 1.88297 1.89628 1.85222 2.02162 1.90234 1.90110 1.88297 1.89628 1.85222 1.86942 1.92266 1.92686 1.91548 1.96928 1.86067 1.86942 1.92266 1.92686 1.91548 1.96927 1.86067 2.74378 2.74381 1.86808 -0.33991 -2.32074 -0.33991 -2.54790 1.75445 -2.32074 1.75445 -0.22638 -1.53397 2.62276 0.60909 0.67694 -1.44951 2.82000 2.64902 0.52256 -1.49111 -1.53396 2.62277 0.60910 0.67695 -1.44950 2.82001 2.64903 0.52257 -1.49110 0.82223 -1.26024 2.97257 2.95897 0.87650 -1.17388 -1.32337 2.87735 0.82697 0.82222 -1.26025 2.97256 2.95896 0.87649 -1.17389 -1.32338 2.87734 0.82696 -0.31213 1.77495 -2.43604 -0.31213 1.77496 -2.43603 0.05199 -0.00001 0.00004 -0.00000 0.00000 0.00004 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00118 0.00157 0.00149 0.00156 0.00195 0.00188 0.00149 0.00188 0.00181 0.00000 0.00014 0.00009 -0.00036 -0.00022 -0.00027 -0.00023 -0.00009 -0.00014 -0.00001 0.00013 0.00008 -0.00037 -0.00023 -0.00028 -0.00024 -0.00010 -0.00015 0.00033 0.00091 0.00089 0.00026 0.00085 0.00082 0.00029 0.00087 0.00085 0.00034 0.00093 0.00090 0.00027 0.00086 0.00083 0.00029 0.00088 0.00086 -0.00851 -0.00894 -0.00905 -0.00852 -0.00895 -0.00906 0.01663 0.00002 0.00012 -0.00002 -0.00001 0.00012 -0.00002 -0.00001 -0.00010 -0.00002 -0.00000 -0.00010 -0.00002 -0.00000 0.00009 0.00005 -0.00003 0.00009 0.00005 -0.00003 0.00004 -0.00023 -0.00005 0.00012 -0.00010 0.00028 0.00003 -0.00023 -0.00005 0.00012 -0.00010 0.00028 0.00003 -0.00022 0.00009 0.00007 -0.00004 0.00015 -0.00003 -0.00022 0.00009 0.00007 -0.00004 0.00015 -0.00003 0.00010 -0.00020 0.00024 -0.00044 0.00029 0.00000 0.00010 -0.00020 0.00024 -0.00044 0.00029 0.00000 -0.00022 -0.00024 0.00118 0.00157 0.00149 0.00156 0.00195 0.00188 0.00149 0.00188 0.00181 0.00000 0.00014 0.00009 -0.00036 -0.00022 -0.00027 -0.00023 -0.00009 -0.00014 -0.00001 0.00013 0.00008 -0.00037 -0.00023 -0.00028 -0.00024 -0.00010 -0.00015 0.00033 0.00091 0.00089 0.00026 0.00085 0.00082 0.00029 0.00087 0.00085 0.00034 0.00093 0.00090 0.00027 0.00086 0.00083 0.00029 0.00088 0.00086 -0.00851 -0.00894 -0.00905 -0.00852 -0.00895 -0.00906 0.01663 2.94088 2.91797 2.08641 2.08104 2.91797 2.08641 2.08104 2.91999 2.08295 2.08442 2.91999 2.08295 2.08442 2.76114 2.08464 2.08095 2.76114 2.08464 2.08095 2.28709 2.07232 1.91308 1.86577 1.90688 1.85452 1.83567 2.07232 1.91308 1.86577 1.90688 1.85452 1.83567 2.02139 1.90242 1.90117 1.88293 1.89643 1.85219 2.02139 1.90242 1.90117 1.88293 1.89643 1.85219 1.86951 1.92246 1.92710 1.91504 1.96956 1.86067 1.86951 1.92246 1.92710 1.91504 1.96956 1.86067 2.74357 2.74357 1.86926 -0.33834 -2.31925 -0.33834 -2.54595 1.75633 -2.31925 1.75633 -0.22457 -1.53397 2.62290 0.60918 0.67659 -1.44973 2.81973 2.64878 0.52247 -1.49125 -1.53397 2.62290 0.60918 0.67659 -1.44973 2.81973 2.64878 0.52247 -1.49126 0.82256 -1.25932 2.97346 2.95923 0.87735 -1.17305 -1.32308 2.87822 0.82781 0.82256 -1.25932 2.97346 2.95923 0.87735 -1.17305 -1.32308 2.87822 0.82781 -0.32064 1.76601 -2.44509 -0.32065 1.76601 -2.44509 0.06862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.003249 0.000817 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.873728e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 180 A 172 A 172 284 180 30 30 362.9990546720 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0133118792 0.000000 1.556233 0.000000 1.544056 2.667849 0.000000 2.667848 1.544056 3.740272 0.000000 2.617446 3.528807 1.545246 4.077815 0.000000 3.528801 2.617446 4.077808 1.545247 3.904359 0.000000 2.872448 3.159389 2.418889 3.205117 1.461085 2.619143 0.000000 3.159373 2.872440 3.205101 2.418887 2.619137 1.461084 1.210253 0.000000 1.104089 2.189621 2.174372 2.717675 2.724931 3.561677 2.893597 3.158879 0.000000 1.101241 2.151888 2.132582 3.427246 3.467129 4.504018 3.940165 4.252174 1.751647 0.000000 2.189622 1.104089 2.717677 2.174372 3.561687 2.724934 3.158897 2.893594 3.038893 2.764180 0.000000 2.151888 1.101241 3.427247 2.132581 4.504023 3.467131 4.252189 3.940158 2.764180 2.209120 1.751647 0.000000 2.169573 3.528062 1.102257 4.690035 2.156149 5.145892 3.359194 4.249156 2.655058 2.276412 3.648297 4.089466 0.000000 2.169229 2.763907 1.103028 3.971537 2.166682 4.196561 2.783187 3.431793 3.061613 2.629463 2.375438 3.466834 1.762659 0.000000 3.528064 2.169572 4.690035 1.102257 5.145898 2.156151 4.249170 3.359193 3.648300 4.089469 2.655054 2.276414 5.610992 4.796827 0.000000 2.763908 2.169228 3.971541 1.103028 4.196571 2.166683 3.431813 2.783190 2.375440 3.466832 3.061614 2.629458 4.796832 4.469949 1.762659 0.000000 2.979060 4.115625 2.186232 4.527859 1.103117 4.454281 2.107331 3.192977 2.700853 3.725567 4.385586 5.025494 2.430669 3.073093 5.624424 4.375091 0.000000 3.548876 4.399274 2.187870 5.016922 1.101204 4.672277 2.143833 3.316488 3.787252 4.292204 4.215203 5.361546 2.543773 2.429713 6.052311 5.238835 1.767469 0.000000 4.115625 2.979064 4.527857 2.186233 4.454285 1.103117 3.192984 2.107332 4.385581 5.025495 2.700862 3.725575 5.624422 4.375084 2.430666 3.073093 5.181489 5.056804 0.000000 4.399264 3.548875 5.016912 2.187871 4.672271 1.101204 3.316487 2.143832 4.215187 5.361538 3.787256 4.292206 6.052301 5.238821 2.543779 2.429710 5.056793 5.451625 1.767470 0.000000 C8H12 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20/rA:20nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.695,1.3731,.3498;-.695,1.3731,-.3498;1.8477,.5682,-.2885;-1.8477,.5682,.2885;1.9476,-.9149,.1334;-1.9476,-.9149,-.1334;.604,-1.4808,.0368;-.604,-1.4808,-.0368;.579,1.0689,1.4048;1.0344,2.4201,.3874;-.579,1.0689,-1.4048;-1.0344,2.4201,-.3874;2.8052,1.0555,-.042;1.753,.617,-1.3864;-2.8052,1.0555,.042;-1.753,.617,1.3864;2.3103,-.991,1.1725;2.6804,-1.4444,-.4953;-2.3103,-.991,-1.1725;-2.6804,-1.4444,.4953; 3.0523802 1.9417291 1.2885598 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 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= 180 180 180 180 180 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -311.683491179040 -311.683491179 1 3.077965480334e+02 -1.445554737295e+03 4.630889552899e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147414826 LenY= 2147381985 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= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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. 5919 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=232034167. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.76D-15 1.59D-09 XBig12= 4.71D+01 3.60D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.76D-15 1.59D-09 XBig12= 9.13D+00 7.39D-01. 60 vectors produced by pass 2 Test12= 6.76D-15 1.59D-09 XBig12= 3.30D-01 8.99D-02. 60 vectors produced by pass 3 Test12= 6.76D-15 1.59D-09 XBig12= 2.14D-03 7.73D-03. 60 vectors produced by pass 4 Test12= 6.76D-15 1.59D-09 XBig12= 1.05D-05 6.12D-04. 60 vectors produced by pass 5 Test12= 6.76D-15 1.59D-09 XBig12= 5.96D-08 5.42D-05. 37 vectors produced by pass 6 Test12= 6.76D-15 1.59D-09 XBig12= 2.98D-10 3.03D-06. 5 vectors produced by pass 7 Test12= 6.76D-15 1.59D-09 XBig12= 1.34D-12 1.71D-07. 3 vectors produced by pass 8 Test12= 6.76D-15 1.59D-09 XBig12= 5.11D-15 8.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.23D-15 Solved reduced A of dimension 405 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.492 -0.000 74.773 1.234 0.000 63.610 111.699 -0.000 77.674 2.299 -0.000 74.996 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT647.400S 2025-05-28T20:14:25.000 -10.31523 -10.31519 -10.29969 -10.29968 -10.29427 -10.29425 -10.28047 -10.27820 -0.91804 -0.88035 -0.84864 -0.77149 -0.76395 -0.68099 -0.65884 -0.57577 -0.56371 -0.54628 -0.52728 -0.51349 -0.50277 -0.46931 -0.46633 -0.45811 -0.43027 -0.40602 -0.39926 -0.39523 -0.32604 -0.32406 0.10147 0.12558 0.14095 0.15114 0.16040 0.17357 0.18903 0.20643 0.21726 0.21738 0.22407 0.23058 0.23478 0.26643 0.28619 0.30275 0.32085 0.32522 0.35878 0.37721 0.37762 0.44350 0.44763 0.50840 0.50965 0.52571 0.54234 0.57571 0.58297 0.63772 0.65084 0.66784 0.67169 0.70042 0.70287 0.70989 0.71815 0.72671 0.72929 0.73787 0.74272 0.76286 0.76518 0.76697 0.78167 0.78171 0.78557 0.78982 0.80543 0.80548 0.81572 0.81815 0.84430 0.84635 0.86523 0.90043 0.94747 0.96353 1.05345 1.08921 1.09531 1.09716 1.12654 1.20693 1.26264 1.27125 1.28007 1.32649 1.38370 1.40005 1.41265 1.42116 1.53344 1.60594 1.61999 1.62107 1.64303 1.67379 1.69041 1.70850 1.77307 1.78581 1.79293 1.80520 1.81756 1.87592 1.88427 1.89705 1.90313 1.90352 1.90671 1.94240 1.94377 1.95791 1.95869 1.97034 1.97730 1.99669 2.01741 2.02569 2.04423 2.09651 2.09809 2.13292 2.13522 2.16493 2.19240 2.22140 2.24982 2.27940 2.30257 2.32242 2.33265 2.39519 2.42943 2.45054 2.49842 2.52250 2.54469 2.55368 2.58295 2.64040 2.64625 2.68125 2.73069 2.76852 2.77987 2.84927 2.91979 2.94583 2.95908 2.99256 3.02927 3.04986 3.06786 3.07607 3.10035 3.11969 3.13941 3.18195 3.19676 3.60917 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C H H H H H H H H H H H H -0.042952 -0.042952 -0.053665 -0.053667 0.065178 0.065179 -0.174458 -0.174433 0.024482 0.025152 0.024482 0.025152 0.027194 0.033539 0.027194 0.033539 0.049339 0.046177 0.049339 0.046178 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C C C C C C 0.006683 0.006683 0.007068 0.007067 0.160694 0.160697 -0.174458 -0.174433 -0.00000 -9.96180881e-06 5.35872450e-01 1.61821589e-06 1.02491564e+02 -7.84030454e-05 7.47730991e+01 1.23399877e+00 2.09688175e-06 6.36097674e+01 -18.7374 -5.2909 -4.8686 0.0005 0.0008 0.0008 104.7586 148.7721 247.7040 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 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 104.7585 148.7095 247.7005 288.2018 322.4535 345.4541 378.2328 420.1271 537.8875 561.6216 701.1988 768.4443 806.7654 864.0877 879.7542 884.7678 980.4969 986.3641 1005.9473 1066.0521 1092.6397 1113.0066 1156.8768 1174.1415 1214.6260 1247.1214 1248.4998 1275.1358 1287.8174 1352.7611 1357.6090 1366.8888 1377.9340 1385.6170 1389.0857 1456.0666 1458.7075 1460.6175 1465.4438 1471.0942 1473.1370 2380.0581 3048.6747 3050.9581 3053.8745 3054.9810 3059.2875 3059.7175 3099.9278 3105.8367 3107.4013 3112.2674 3118.3105 3118.6530 2.0692 2.3084 2.3646 1.9635 2.8514 3.5363 2.7785 1.7493 2.6355 3.9677 2.4347 2.4031 1.4157 2.6140 1.5894 2.2352 2.0987 2.1198 1.6970 2.3212 2.0223 2.1879 1.1285 2.1823 1.2626 1.1797 1.2501 1.2128 1.0904 1.3563 1.3817 1.3659 1.3385 1.5272 1.5898 1.1087 1.0933 1.0957 1.1000 1.0932 1.0946 11.7787 1.0629 1.0642 1.0637 1.0648 1.0644 1.0651 1.1038 1.1043 1.1033 1.0992 1.1045 1.1046 0.0134 0.0301 0.0855 0.0961 0.1747 0.2486 0.2342 0.1819 0.4493 0.7374 0.7053 0.8361 0.5429 1.1499 0.7248 1.0309 1.1888 1.2151 1.0117 1.5543 1.4225 1.5969 0.8898 1.7726 1.0975 1.0810 1.1481 1.1618 1.0655 1.4623 1.5004 1.5036 1.4974 1.7276 1.8073 1.3849 1.3706 1.3773 1.3918 1.3939 1.3996 39.3118 5.8207 5.8363 5.8451 5.8549 5.8694 5.8749 6.2496 6.2759 6.2769 6.2732 6.3280 6.3299 0.2478 1.8133 6.3361 0.5990 0.6189 3.6533 0.0823 1.6261 3.4404 18.7682 0.7683 6.9327 6.2768 0.3274 0.6296 0.0084 8.1198 0.0430 0.2645 1.2012 0.8617 0.0050 0.2937 0.1854 0.4260 0.1276 4.0073 2.1112 0.0776 0.3719 2.4790 3.5746 2.9713 5.5825 0.8138 1.3396 2.7168 5.2757 7.9836 0.1220 12.2810 4.5728 39.3499 0.6162 25.9797 22.6655 61.6208 1.3458 24.4784 7.9165 51.3528 36.0145 7.1541 43.7067 -0.04 -0.07 0.09 0.04 -0.07 -0.09 0.05 0.06 0.08 -0.05 0.06 -0.08 0.03 -0.01 -0.12 -0.03 -0.01 0.12 0.00 0.03 -0.07 -0.00 0.03 0.07 -0.14 -0.25 0.02 -0.09 -0.06 0.29 0.14 -0.25 -0.02 0.09 -0.06 -0.29 0.01 0.04 0.25 0.15 0.22 0.08 -0.01 0.04 -0.25 -0.15 0.22 -0.08 0.11 -0.16 -0.16 -0.04 0.05 -0.25 -0.11 -0.16 0.16 0.04 0.05 0.25 -0.02 -0.10 0.07 -0.02 0.10 0.07 -0.07 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