Gaussian 16 GINC-EXP-7-04 HUS21 Title Card Required ES64L-G16RevC.01 28-May-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 14 14 22 22 124 (5D, 7F) def2SVP 36 36 36 36 36 36 36 36 C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] C1[X(C6H8)] RwB97XD def2SVP FOpt #p opt freq wb97xd def2svp 72.0642 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.7378,1.2245,-.2656;.7386,1.224,.2655;-1.5488,-.0608,.113;1.5488,-.0617,-.1129;-.5963,-1.1629,.0354;.5955,-1.1631,-.0355;-.6996,1.3028,-1.3604;-1.2666,2.1123,.099;.7005,1.3024,1.3603;1.268,2.1115,-.0991;-2.3958,-.1886,-.5675;-1.9373,.0401,1.1322;2.3956,-.1901,.5678;1.9374,.0388,-1.1321; /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_39850687/Gau-1083496.inp" -scrdir="/scratch/hus21/job_39850687/" 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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 2 3 7 8 4 9 10 5 11 12 6 13 14 6 1.569 1.5662 1.0983 1.0958 1.5661 1.0983 1.0958 1.4587 1.094 1.0954 1.4587 1.094 1.0954 1.1939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 1 4 4 9 1 1 1 5 5 11 2 2 2 6 6 13 3 4 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 6 3 7 8 7 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 6 5 113.9009 107.7412 109.9817 108.5108 109.546 106.9 113.9084 107.7436 109.9808 108.5064 109.5462 106.8945 105.607 110.2675 109.4493 112.5936 110.5286 108.3568 105.602 110.2701 109.4525 112.5945 110.5171 108.3665 130.927 130.9493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 1 1 1 9 9 9 10 10 10 1 11 12 2 13 14 3 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 4 4 4 5 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 6 4 9 10 4 9 10 4 9 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 6 6 6 5 5 5 4 52.2559 -68.1681 175.6636 -68.1672 171.4087 55.2405 175.6587 55.2347 -60.9336 -36.7369 -158.6329 82.2607 83.2535 -38.6425 -157.7488 -160.376 77.728 -41.3784 -36.725 -158.6203 82.2579 83.2701 -38.6252 -157.747 -160.3684 77.7363 -41.3856 13.5758 133.9604 -104.7029 13.5599 133.9449 -104.7137 -2.1606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 130 A 124 A 206 130 219.5658066582 14 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 7 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00580 0.00581 0.02797 0.03393 0.04121 0.04721 0.04982 0.05667 0.06140 0.06185 0.08647 0.08814 0.09382 0.09522 0.10588 0.10603 0.12238 0.12572 0.18925 0.21452 0.24086 0.24493 0.26085 0.29330 0.33731 0.33875 0.34150 0.34197 0.34215 0.34325 0.34353 0.34698 0.35387 0.36218 1.07561 -4.24069644e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 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 2.91322 2.96022 2.08433 2.08251 2.96022 2.08433 2.08251 2.79453 2.07916 2.08276 2.79453 2.07916 2.08276 2.30487 2.00710 1.90067 1.90285 1.88413 1.90183 1.86187 2.00710 1.90068 1.90285 1.88413 1.90183 1.86187 1.78212 1.92823 1.94463 2.00715 1.93293 1.86971 1.78212 1.92823 1.94463 2.00715 1.93293 1.86971 2.29505 2.29506 1.01621 -1.10041 -3.12561 -1.10041 3.06616 1.04096 -3.12561 1.04096 -0.98424 -0.69583 -2.83889 1.36807 1.42978 -0.71328 -2.78951 -2.83774 1.30239 -0.77384 -0.69582 -2.83889 1.36808 1.42978 -0.71328 -2.78951 -2.83773 1.30239 -0.77383 0.28153 2.37001 -1.79069 0.28153 2.37001 -1.79069 -0.09811 0.00001 0.00003 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00011 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00007 0.00001 -0.00000 -0.00006 0.00001 -0.00000 0.00004 0.00000 -0.00003 -0.00012 0.00007 0.00001 0.00008 0.00000 -0.00003 -0.00012 0.00007 0.00001 0.00008 0.00000 -0.00004 -0.00007 0.00003 0.00008 -0.00001 0.00000 -0.00004 -0.00007 0.00003 0.00008 -0.00001 0.00001 0.00001 -0.00011 -0.00017 -0.00019 -0.00017 -0.00023 -0.00025 -0.00019 -0.00025 -0.00027 0.00000 -0.00001 0.00007 0.00001 -0.00000 0.00008 0.00015 0.00014 0.00022 0.00000 -0.00001 0.00007 0.00001 -0.00000 0.00008 0.00015 0.00014 0.00022 0.00025 0.00021 0.00029 0.00025 0.00021 0.00029 -0.00042 -0.00002 0.00009 0.00001 -0.00002 0.00009 0.00001 -0.00002 -0.00005 -0.00000 0.00001 -0.00005 -0.00000 0.00001 -0.00004 -0.00000 0.00005 -0.00005 -0.00006 0.00004 0.00003 -0.00000 0.00005 -0.00005 -0.00006 0.00004 0.00003 -0.00006 -0.00004 0.00008 0.00004 0.00003 -0.00004 -0.00006 -0.00004 0.00008 0.00003 0.00004 -0.00004 0.00005 0.00005 0.00002 0.00006 0.00003 0.00007 0.00011 0.00008 0.00003 0.00007 0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00005 0.00002 0.00003 0.00006 -0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00004 0.00002 0.00003 0.00006 0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 -0.00009 0.00008 0.00011 -0.00001 -0.00001 0.00011 -0.00001 -0.00001 -0.00012 0.00001 0.00000 -0.00012 0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00017 0.00000 0.00005 0.00011 -0.00000 0.00002 -0.00017 0.00001 0.00005 0.00011 -0.00005 -0.00009 0.00001 0.00007 0.00012 -0.00005 -0.00005 -0.00009 0.00001 0.00006 0.00012 -0.00005 0.00006 0.00005 -0.00008 -0.00011 -0.00015 -0.00010 -0.00013 -0.00017 -0.00015 -0.00017 -0.00022 -0.00001 -0.00002 0.00010 0.00001 0.00001 0.00013 0.00017 0.00017 0.00028 -0.00002 -0.00002 0.00009 0.00001 0.00001 0.00012 0.00017 0.00017 0.00028 0.00030 0.00019 0.00027 0.00030 0.00020 0.00027 -0.00052 2.91331 2.96033 2.08432 2.08250 2.96033 2.08432 2.08250 2.79441 2.07917 2.08277 2.79441 2.07917 2.08277 2.30487 2.00709 1.90070 1.90268 1.88414 1.90188 1.86198 2.00709 1.90070 1.90268 1.88414 1.90188 1.86198 1.78207 1.92814 1.94464 2.00722 1.93304 1.86966 1.78207 1.92814 1.94464 2.00722 1.93304 1.86966 2.29511 2.29511 1.01613 -1.10051 -3.12576 -1.10051 3.06603 1.04078 -3.12576 1.04078 -0.98446 -0.69584 -2.83891 1.36817 1.42979 -0.71327 -2.78938 -2.83757 1.30255 -0.77355 -0.69584 -2.83890 1.36817 1.42979 -0.71327 -2.78938 -2.83757 1.30256 -0.77355 0.28183 2.37020 -1.79042 0.28183 2.37020 -1.79042 -0.09863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.000374 0.000099 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.118766e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 3 3 3 4 4 4 5 2 3 7 8 4 9 10 5 11 12 6 13 14 6 1.5416 1.5665 1.103 1.102 1.5665 1.103 1.102 1.4788 1.1002 1.1021 1.4788 1.1002 1.1021 1.2197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 1 1 1 4 4 9 1 1 1 5 5 11 2 2 2 6 6 13 3 4 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 6 3 7 8 7 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 6 5 114.9982 108.9006 109.0251 107.953 108.9666 106.6774 114.9981 108.9007 109.0251 107.9529 108.9666 106.6774 102.108 110.4794 111.4192 115.0012 110.7485 107.1266 102.108 110.4793 111.4191 115.0014 110.7485 107.1267 131.4967 131.4971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 1 1 1 9 9 9 10 10 10 1 11 12 2 13 14 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 4 4 4 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 4 9 10 4 9 10 4 9 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 6 6 6 5 5 5 58.2247 -63.0487 -179.0841 -63.0488 175.6779 59.6424 -179.0841 59.6425 -56.393 -39.868 -162.6563 78.3849 81.9201 -40.8682 -159.827 -162.5904 74.6212 -44.3376 -39.8677 -162.6562 78.3851 81.9203 -40.8681 -159.8269 -162.5902 74.6213 -44.3374 16.1306 135.7916 -102.5987 16.1304 135.7915 -102.5987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0069634675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.7378,1.2245,-.2656;.7386,1.224,.2655;-1.5488,-.0608,.113;1.5488,-.0617,-.1129;-.5963,-1.1629,.0354;.5955,-1.1631,-.0355;-.6996,1.3028,-1.3604;-1.2666,2.1123,.099;.7005,1.3024,1.3603;1.268,2.1115,-.0991;-2.3958,-.1886,-.5675;-1.9373,.0401,1.1322;2.3956,-.1901,.5678;1.9374,.0388,-1.1321; 0.000000 1.569020 0.000000 1.566223 2.627959 0.000000 2.627959 1.566089 3.105826 0.000000 2.410457 2.744485 1.458733 2.415800 0.000000 2.744316 2.410254 2.415603 1.458716 1.193907 0.000000 1.098261 2.172137 2.179783 2.910914 2.835243 3.084365 0.000000 1.095788 2.199460 2.191391 3.563377 3.343693 3.770113 1.762563 0.000000 2.172171 1.098265 2.910914 2.179610 3.084600 2.835132 3.059818 2.473115 0.000000 2.199483 1.095835 3.563458 2.191309 3.770332 3.343547 2.473120 2.542330 1.762540 0.000000 2.199309 3.537484 1.093994 3.972736 2.133295 3.190697 2.393754 2.648293 3.940377 4.351240 0.000000 2.189851 3.051758 1.095391 3.703178 2.109137 3.037481 3.056038 2.410675 2.933159 4.010081 1.775248 0.000000 3.537491 2.199253 3.972638 1.094033 3.190808 2.133321 3.940427 4.351152 2.393528 2.648320 4.924066 4.375564 0.000000 3.051787 2.189773 3.703213 1.095390 3.037561 2.108979 2.933187 4.010066 3.055923 2.410658 4.375741 4.487801 1.775388 0.000000 C6H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.738,1.076,-.2658;.7383,1.0758,.2657;-1.5488,-.2095,.1126;1.5488,-.2098,-.1125;-.5961,-1.3114,.0352;.5957,-1.3114,-.0354;-.6995,1.1543,-1.3606;-1.2671,1.9637,.0987;.6999,1.1541,1.3605;1.2676,1.9634,-.0988;-2.3956,-.3375,-.5681;-1.9376,-.1087,1.1317;2.3955,-.338,.5684;1.9377,-.1092,-1.1316; 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5.8027325 4.3941116 2.7565620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.7178,1.1962,-.2794;.7186,1.1957,.2794;-1.5857,-.0434,.1249;1.5856,-.0445,-.1248;-.6095,-1.1504,.0283;.6087,-1.1507,-.0282;-.6732,1.2346,-1.3809;-1.2312,2.1147,.0478;.674,1.2342,1.3809;1.2326,2.1139,-.0479;-2.4589,-.1349,-.538;-1.9679,.0508,1.1543;2.4589,-.1365,.5381;1.968,.0495,-1.1543; 0.000000 1.541274 0.000000 1.566301 2.620874 0.000000 2.620876 1.566308 3.181104 0.000000 2.369133 2.707587 1.479037 2.462711 0.000000 2.707573 2.369126 2.462703 1.479030 1.219512 0.000000 1.103060 2.166839 2.175611 2.883727 2.770897 3.027003 0.000000 1.102002 2.167907 2.188451 3.553384 3.323834 3.748942 1.768465 0.000000 2.166842 1.103059 2.883730 2.175614 3.027017 2.770891 3.072857 2.486384 0.000000 2.167908 1.102001 3.553381 2.188453 3.748952 3.323823 2.486376 2.465620 1.768469 0.000000 2.206866 3.540553 1.100188 4.066633 2.184590 3.271457 2.403103 2.628981 3.920698 4.350263 0.000000 2.220437 3.048565 1.102148 3.777973 2.134480 3.079162 3.083022 2.454986 2.903709 3.993137 1.771856 0.000000 3.540554 2.206870 4.066633 1.100188 3.271464 2.184588 3.920695 4.350266 2.403102 2.628983 5.034158 4.473404 0.000000 3.048567 2.220441 3.777974 1.102149 3.079173 2.134479 2.903706 3.993137 3.083022 2.454981 4.473407 4.562982 1.771857 0.000000 C6H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.7166,1.0472,-.2836;.7166,1.0472,.2836;-1.5863,-.1927,.1156;1.5863,-.1927,-.1156;-.6093,-1.2993,.0247;.6092,-1.2993,-.0247;-.6655,1.0857,-1.3848;-1.2321,1.9656,.0407;.6655,1.0857,1.3848;1.2321,1.9656,-.0407;-2.4557,-.2844,-.5524;-1.9747,-.0986,1.1428;2.4557,-.2844,.5524;1.9747,-.0986,-1.1428; 5.8019257 4.3954813 2.7568316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.718,1.1962,-.2794;.7188,1.1958,.2794;-1.5857,-.0439,.1245;1.5857,-.0449,-.1245;-.6096,-1.1505,.027;.6089,-1.1509,-.0269;-.673,1.2355,-1.3807;-1.2309,2.1146,.0492;.6739,1.2352,1.3807;1.2323,2.1138,-.0493;-2.4593,-.1347,-.5382;-1.9677,.0503,1.1541;2.4593,-.1362,.5382;1.9677,.0489,-1.154; 0.000000 1.541610 0.000000 1.566479 2.621344 0.000000 2.621344 1.566480 3.181183 0.000000 2.369074 2.707978 1.478800 2.462647 0.000000 2.707973 2.369073 2.462644 1.478799 1.219684 0.000000 1.102979 2.166728 2.176134 2.884387 2.771037 3.028375 0.000000 1.102016 2.167627 2.188708 3.553440 3.323708 3.748834 1.768800 0.000000 2.166729 1.102979 2.884389 2.176133 3.028380 2.771036 3.072425 2.484872 0.000000 2.167628 1.102016 3.553441 2.188709 3.748839 3.323706 2.484870 2.465207 1.768801 0.000000 2.206899 3.541015 1.100243 4.067124 2.184647 3.272300 2.403779 2.629257 3.921137 4.350023 0.000000 2.220266 3.048662 1.102150 3.777587 2.134571 3.078309 3.083188 2.454563 2.903969 3.993233 1.771856 0.000000 3.541014 2.206899 4.067124 1.100244 3.272303 2.184648 3.921136 4.350022 2.403778 2.629258 5.034975 4.473451 0.000000 3.048661 2.220266 3.777588 1.102150 3.078312 2.134570 2.903967 3.993232 3.083186 2.454561 4.473452 4.562295 1.771856 0.000000 C6H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.7168,1.0474,-.2834;.7168,1.0474,.2834;-1.5864,-.193,.1157;1.5864,-.193,-.1157;-.6094,-1.2993,.0236;.6094,-1.2993,-.0236;-.6658,1.0867,-1.3844;-1.2319,1.9656,.0424;.6658,1.0867,1.3844;1.2319,1.9656,-.0424;-2.4563,-.284,-.5518;-1.9741,-.099,1.1431;2.4563,-.2841,.5518;1.9741,-.099,-1.1431; 5.8014720 4.3950848 2.7563949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.718,1.1962,-.2794;.7188,1.1958,.2794;-1.5857,-.0439,.1245;1.5857,-.0449,-.1245;-.6096,-1.1505,.027;.6089,-1.1509,-.0269;-.673,1.2355,-1.3807;-1.2309,2.1146,.0492;.6739,1.2352,1.3807;1.2323,2.1138,-.0493;-2.4593,-.1347,-.5382;-1.9677,.0503,1.1541;2.4593,-.1362,.5382;1.9677,.0489,-1.154; 0.000000 1.541610 0.000000 1.566479 2.621344 0.000000 2.621344 1.566480 3.181183 0.000000 2.369074 2.707978 1.478800 2.462647 0.000000 2.707973 2.369073 2.462644 1.478799 1.219684 0.000000 1.102979 2.166728 2.176134 2.884387 2.771037 3.028375 0.000000 1.102016 2.167627 2.188708 3.553440 3.323708 3.748834 1.768800 0.000000 2.166729 1.102979 2.884389 2.176133 3.028380 2.771036 3.072425 2.484872 0.000000 2.167628 1.102016 3.553441 2.188709 3.748839 3.323706 2.484870 2.465207 1.768801 0.000000 2.206899 3.541015 1.100243 4.067124 2.184647 3.272300 2.403779 2.629257 3.921137 4.350023 0.000000 2.220266 3.048662 1.102150 3.777587 2.134571 3.078309 3.083188 2.454563 2.903969 3.993233 1.771856 0.000000 3.541014 2.206899 4.067124 1.100244 3.272303 2.184648 3.921136 4.350022 2.403778 2.629258 5.034975 4.473451 0.000000 3.048661 2.220266 3.777588 1.102150 3.078312 2.134570 2.903967 3.993232 3.083186 2.454561 4.473452 4.562295 1.771856 0.000000 C6H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.7168,1.0474,-.2834;.7168,1.0474,.2834;-1.5864,-.193,.1157;1.5864,-.193,-.1157;-.6094,-1.2993,.0236;.6094,-1.2993,-.0236;-.6658,1.0867,-1.3844;-1.2319,1.9656,.0424;.6658,1.0867,1.3844;1.2319,1.9656,-.0424;-2.4563,-.284,-.5518;-1.9741,-.099,1.1431;2.4563,-.2841,.5518;1.9741,-.099,-1.1431; 5.8014720 4.3950848 2.7563949 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= 130 130 130 130 130 MxSgAt= 14 MxSgA2= 14. 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= 130 130 130 130 130 MxSgAt= 14 MxSgA2= 14. 1 3.69343568e-04 8.52232021e-01 7.29684942e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.018172478 -0.007783500 0.000108090 -0.018176313 -0.007683618 -0.000084881 -0.010815411 0.007498916 0.000687970 0.010831903 0.007427198 -0.000715843 -0.042301309 -0.003523002 0.002519090 0.042310511 -0.003558025 -0.002502651 -0.001067912 -0.000070562 -0.003185614 -0.001159891 0.002202027 0.001979390 0.001056863 -0.000068105 0.003184467 0.001147593 0.002176729 -0.001972952 -0.005910449 0.002720936 -0.000602856 -0.004538312 -0.001033282 0.003354300 0.005893336 0.002718773 0.000578713 0.004556916 -0.001024483 -0.003347223 0.042310511 0.010842939 (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 -233.088696835187 -233.088699373568 -0.000002538381 -233.088699579942 -0.000000206374 -233.088699599650 -0.000000019708 -233.088699606806 -0.000000007156 -233.088699607903 -0.000000001097 -233.088699607984 -0.000000000081 -233.088699608014 -0.000000000030 -233.088699608018 -0.000000000005 -233.088699608020 -0.000000000002 -233.088699608 10 2.302940807099e+02 -9.760252109981e+02 2.937574588979e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147446922 LenY= 2147429581 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) PT469.900S 2025-05-28T20:13:37.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H -0.083730 -0.083804 0.041333 0.041440 -0.140205 -0.140185 0.040732 0.039986 0.040728 0.039997 0.049983 0.051853 0.050019 0.051854 -0.00000 -10.32615 -10.32615 -10.30925 -10.30918 -10.28232 -10.28013 -0.93636 -0.84592 -0.82071 -0.72175 -0.68009 -0.57588 -0.55863 -0.53234 -0.52684 -0.49079 -0.47934 -0.43537 -0.43525 -0.41819 -0.33184 -0.32165 0.03073 0.12107 0.14167 0.16551 0.16837 0.19764 0.20859 0.20980 0.23766 0.24218 0.26661 0.29091 0.32873 0.33233 0.39029 0.45649 0.48039 0.52107 0.52934 0.54006 0.58290 0.58829 0.62323 0.63531 0.65186 0.68405 0.69192 0.70516 0.70727 0.73160 0.74024 0.74574 0.75899 0.76053 0.77355 0.77744 0.78672 0.78937 0.79296 0.83594 0.86122 0.88676 0.91959 0.97240 1.05151 1.12833 1.13934 1.16903 1.29668 1.30938 1.36634 1.39935 1.50820 1.57272 1.62400 1.68844 1.69204 1.72472 1.74701 1.79456 1.81879 1.82217 1.86364 1.89279 1.89279 1.90009 1.92236 1.93572 1.95738 1.96584 1.97245 1.97398 1.99777 2.02652 2.08514 2.17481 2.19593 2.25948 2.26399 2.29832 2.31519 2.37680 2.41391 2.48235 2.49094 2.53119 2.57484 2.64594 2.66279 2.70263 2.72305 2.83707 2.84852 2.85996 2.98719 2.99257 3.06751 3.07621 3.09227 3.09493 3.14887 3.31071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H -0.086501 -0.086501 0.035645 0.035646 -0.140972 -0.140971 0.044123 0.038987 0.044124 0.038987 0.052701 0.056015 0.052701 0.056015 -0.00000 6.45338289e-06 9.03174222e-01 4.47967390e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 2.2956 0.0000 2.2956 -33.6315 -41.3002 -36.8353 -0.0000 -0.3543 -0.0000 3.6242 -4.0445 0.4204 -0.0000 -0.3543 -0.0000 0.0000 14.9453 0.0000 0.0001 1.5617 0.0000 0.0000 3.0763 -0.0000 -0.3336 -338.7058 -288.0756 -73.4883 -0.0001 2.1906 -0.0001 -0.0000 -1.9334 -0.0000 -105.0032 -67.2760 -61.1088 -0.0000 -1.3341 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -233.0886996 5.004E-9 2.075E-5 2.6914784,-3.0070052,0.3155268,-0.0018373,-0.2766582,0.0001689 C01 [X(C6H8)] 0.0002935 0.9031742 -0.0000221 -0.000005914 0.000026234 -0.000037516 0.000005963 0.000025518 0.000037488 0.000015557 -0.000066825 0.000019551 -0.000015584 -0.000066193 -0.000019788 -0.000001252 0.000034090 -0.000013628 0.000001412 0.000033634 0.000013773 -0.000000352 -0.000006443 0.000000854 0.000013942 0.000001359 0.000009160 0.000000251 -0.000006298 -0.000000784 -0.000013994 0.000001362 -0.000009123 -0.000003434 0.000007793 -0.000001900 -0.000010619 0.000004129 -0.000003395 0.000003343 0.000007626 0.000001914 0.000010679 0.000004013 0.000003393 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.718,1.1962,-.2794;.7188,1.1958,.2794;-1.5857,-.0439,.1245;1.5857,-.0449,-.1245;-.6096,-1.1505,.027;.6089,-1.1509,-.0269;-.673,1.2355,-1.3807;-1.2309,2.1146,.0492;.6739,1.2352,1.3807;1.2323,2.1138,-.0493;-2.4593,-.1347,-.5382;-1.9677,.0503,1.1541;2.4593,-.1362,.5382;1.9677,.0489,-1.154; Gaussian 16 GINC-EXP-7-04 HUS21 TitleCard Required ES64L-G16RevC.01 36 C1[X(C6H8)] 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 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.718,1.1962,-.2794;.7188,1.1958,.2794;-1.5857,-.0439,.1245;1.5857,-.0449,-.1245;-.6096,-1.1505,.027;.6089,-1.1509,-.0269;-.673,1.2355,-1.3807;-1.2309,2.1146,.0492;.6739,1.2352,1.3807;1.2323,2.1138,-.0493;-2.4593,-.1347,-.5382;-1.9677,.0503,1.1541;2.4593,-.1362,.5382;1.9677,.0489,-1.154; 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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 (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_39850687/Gau-1083497.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 3 3 3 4 4 4 5 2 3 7 8 4 9 10 5 11 12 6 13 14 6 1.5416 1.5665 1.103 1.102 1.5665 1.103 1.102 1.4788 1.1002 1.1021 1.4788 1.1002 1.1021 1.2197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 7 1 1 1 4 4 9 1 1 1 5 5 11 2 2 2 6 6 13 3 4 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 6 3 7 8 7 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 6 5 114.9982 108.9006 109.0251 107.953 108.9666 106.6774 114.9981 108.9007 109.0251 107.9529 108.9666 106.6774 102.108 110.4794 111.4192 115.0012 110.7485 107.1266 102.108 110.4793 111.4191 115.0014 110.7485 107.1267 131.4967 131.4971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 1 1 1 9 9 9 10 10 10 1 11 12 2 13 14 3 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 4 4 4 5 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 6 4 9 10 4 9 10 4 9 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 6 6 6 5 5 5 4 58.2247 -63.0487 -179.0841 -63.0488 175.6779 59.6424 -179.0841 59.6425 -56.393 -39.868 -162.6563 78.3849 81.9201 -40.8682 -159.827 -162.5904 74.6212 -44.3376 -39.8677 -162.6562 78.3851 81.9203 -40.8681 -159.8269 -162.5902 74.6213 -44.3374 16.1306 135.7916 -102.5987 16.1304 135.7915 -102.5987 -5.6215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00317 0.00423 0.00532 0.02471 0.02814 0.03777 0.03848 0.04056 0.04499 0.05244 0.05428 0.05907 0.06627 0.07264 0.08652 0.08731 0.09091 0.09668 0.10411 0.11037 0.19832 0.20074 0.24278 0.24365 0.25753 0.32513 0.33529 0.33654 0.33681 0.33850 0.33907 0.34084 0.34122 0.34983 0.35593 1.00593 Angle between quadratic step and forces= 57.16 degrees. 1 2 0.00012626 0.00000001 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 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 2.91322 2.96022 2.08433 2.08251 2.96022 2.08433 2.08251 2.79453 2.07916 2.08276 2.79453 2.07916 2.08276 2.30487 2.00710 1.90067 1.90285 1.88413 1.90183 1.86187 2.00710 1.90068 1.90285 1.88413 1.90183 1.86187 1.78212 1.92823 1.94463 2.00715 1.93293 1.86971 1.78212 1.92823 1.94463 2.00715 1.93293 1.86971 2.29505 2.29506 1.01621 -1.10041 -3.12561 -1.10041 3.06616 1.04096 -3.12561 1.04096 -0.98424 -0.69583 -2.83889 1.36807 1.42978 -0.71328 -2.78951 -2.83774 1.30239 -0.77384 -0.69582 -2.83889 1.36808 1.42978 -0.71328 -2.78951 -2.83773 1.30239 -0.77383 0.28153 2.37001 -1.79069 0.28153 2.37001 -1.79069 -0.09811 0.00001 0.00003 -0.00000 -0.00000 0.00003 -0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00017 -0.00001 -0.00001 0.00017 -0.00001 -0.00001 -0.00016 0.00001 0.00000 -0.00015 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00017 -0.00005 0.00006 0.00012 0.00002 0.00003 -0.00017 -0.00005 0.00006 0.00012 -0.00007 -0.00011 0.00002 0.00008 0.00015 -0.00006 -0.00007 -0.00011 0.00003 0.00007 0.00015 -0.00006 0.00009 0.00008 -0.00014 -0.00012 -0.00018 -0.00012 -0.00009 -0.00015 -0.00018 -0.00016 -0.00022 0.00004 0.00005 0.00019 0.00006 0.00006 0.00020 0.00020 0.00021 0.00035 0.00003 0.00005 0.00018 0.00005 0.00006 0.00020 0.00020 0.00021 0.00035 0.00024 0.00010 0.00019 0.00025 0.00010 0.00019 -0.00046 0.00007 0.00017 -0.00001 -0.00001 0.00017 -0.00001 -0.00001 -0.00016 0.00001 0.00000 -0.00015 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00017 -0.00005 0.00006 0.00012 0.00002 0.00003 -0.00017 -0.00005 0.00006 0.00012 -0.00007 -0.00011 0.00002 0.00008 0.00015 -0.00006 -0.00007 -0.00011 0.00003 0.00007 0.00015 -0.00006 0.00009 0.00008 -0.00014 -0.00012 -0.00018 -0.00012 -0.00009 -0.00015 -0.00018 -0.00016 -0.00022 0.00004 0.00005 0.00019 0.00006 0.00006 0.00020 0.00020 0.00021 0.00035 0.00003 0.00005 0.00018 0.00005 0.00006 0.00020 0.00020 0.00021 0.00035 0.00024 0.00010 0.00019 0.00025 0.00010 0.00019 -0.00046 2.91329 2.96039 2.08431 2.08250 2.96039 2.08431 2.08250 2.79437 2.07917 2.08276 2.79437 2.07917 2.08276 2.30485 2.00711 1.90071 1.90267 1.88409 1.90189 1.86199 2.00711 1.90071 1.90267 1.88409 1.90189 1.86199 1.78205 1.92811 1.94466 2.00723 1.93308 1.86965 1.78205 1.92811 1.94466 2.00723 1.93308 1.86965 2.29514 2.29514 1.01607 -1.10052 -3.12579 -1.10052 3.06607 1.04080 -3.12579 1.04080 -0.98446 -0.69579 -2.83884 1.36826 1.42983 -0.71322 -2.78930 -2.83753 1.30260 -0.77349 -0.69579 -2.83884 1.36826 1.42983 -0.71322 -2.78930 -2.83753 1.30260 -0.77349 0.28178 2.37011 -1.79050 0.28178 2.37011 -1.79050 -0.09857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.000454 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.605077e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 1 2 2 2 3 3 3 4 4 4 5 2 3 7 8 4 9 10 5 11 12 6 13 14 6 1.5416 1.5665 1.103 1.102 1.5665 1.103 1.102 1.4788 1.1002 1.1021 1.4788 1.1002 1.1021 1.2197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 1 1 1 4 4 9 1 1 1 5 5 11 2 2 2 6 6 13 3 4 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 6 3 7 8 7 8 8 4 9 10 9 10 10 5 11 12 11 12 12 6 13 14 13 14 14 6 5 114.9982 108.9006 109.0251 107.953 108.9666 106.6774 114.9981 108.9007 109.0251 107.9529 108.9666 106.6774 102.108 110.4794 111.4192 115.0012 110.7485 107.1266 102.108 110.4793 111.4191 115.0014 110.7485 107.1267 131.4967 131.4971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 1 1 1 9 9 9 10 10 10 1 11 12 2 13 14 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 4 4 4 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 4 9 10 4 9 10 4 9 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 6 6 6 5 5 5 58.2247 -63.0487 -179.0841 -63.0488 175.6779 59.6424 -179.0841 59.6425 -56.393 -39.868 -162.6563 78.3849 81.9201 -40.8682 -159.827 -162.5904 74.6212 -44.3376 -39.8677 -162.6562 78.3851 81.9203 -40.8681 -159.8269 -162.5902 74.6213 -44.3374 16.1306 135.7916 -102.5987 16.1304 135.7915 -102.5987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 130 A 124 A 124 206 130 22 22 218.8919219007 14 14 14 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 -0.0069501184 0.000000 1.541610 0.000000 1.566479 2.621344 0.000000 2.621344 1.566480 3.181183 0.000000 2.369074 2.707978 1.478800 2.462647 0.000000 2.707973 2.369073 2.462644 1.478799 1.219684 0.000000 1.102979 2.166728 2.176134 2.884387 2.771037 3.028375 0.000000 1.102016 2.167627 2.188708 3.553440 3.323708 3.748834 1.768800 0.000000 2.166729 1.102979 2.884389 2.176133 3.028380 2.771036 3.072425 2.484872 0.000000 2.167628 1.102016 3.553441 2.188709 3.748839 3.323706 2.484870 2.465207 1.768801 0.000000 2.206899 3.541015 1.100243 4.067124 2.184647 3.272300 2.403779 2.629257 3.921137 4.350023 0.000000 2.220266 3.048662 1.102150 3.777587 2.134571 3.078309 3.083188 2.454563 2.903969 3.993233 1.771856 0.000000 3.541014 2.206899 4.067124 1.100244 3.272303 2.184648 3.921136 4.350022 2.403778 2.629258 5.034975 4.473451 0.000000 3.048661 2.220266 3.777588 1.102150 3.078312 2.134570 2.903967 3.993232 3.083186 2.454561 4.473452 4.562295 1.771856 0.000000 C6H8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.7168,1.0474,-.2834;.7168,1.0474,.2834;-1.5864,-.193,.1157;1.5864,-.193,-.1157;-.6094,-1.2993,.0236;.6094,-1.2993,-.0236;-.6658,1.0867,-1.3844;-1.2319,1.9656,.0424;.6658,1.0867,1.3844;1.2319,1.9656,-.0424;-2.4563,-.284,-.5518;-1.9741,-.099,1.1431;2.4563,-.2841,.5518;1.9741,-.099,-1.1431; 5.8014720 4.3950848 2.7563949 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= 130 130 130 130 130 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -233.088699608019 -233.088699608 1 2.302940807168e+02 -9.760252105834e+02 2.937574584762e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147446922 LenY= 2147429581 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= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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. 4131 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=68681915. 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= 7750 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.99D-15 2.22D-09 XBig12= 4.17D+01 3.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.99D-15 2.22D-09 XBig12= 1.40D+01 1.00D+00. 42 vectors produced by pass 2 Test12= 4.99D-15 2.22D-09 XBig12= 4.94D-01 1.21D-01. 42 vectors produced by pass 3 Test12= 4.99D-15 2.22D-09 XBig12= 2.92D-03 8.25D-03. 42 vectors produced by pass 4 Test12= 4.99D-15 2.22D-09 XBig12= 1.74D-05 7.75D-04. 42 vectors produced by pass 5 Test12= 4.99D-15 2.22D-09 XBig12= 9.90D-08 6.49D-05. 24 vectors produced by pass 6 Test12= 4.99D-15 2.22D-09 XBig12= 4.70D-10 3.60D-06. 3 vectors produced by pass 7 Test12= 4.99D-15 2.22D-09 XBig12= 2.35D-12 2.15D-07. 2 vectors produced by pass 8 Test12= 4.99D-15 2.22D-09 XBig12= 1.11D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 281 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.669 0.000 56.851 -0.881 0.000 46.100 90.110 0.000 61.581 -1.564 0.000 53.085 (Enter /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l716.exe) PT261.899S 2025-05-28T20:14:10.000 -10.32615 -10.32615 -10.30925 -10.30918 -10.28232 -10.28013 -0.93636 -0.84592 -0.82071 -0.72175 -0.68009 -0.57588 -0.55863 -0.53234 -0.52684 -0.49079 -0.47934 -0.43537 -0.43525 -0.41819 -0.33184 -0.32165 0.03073 0.12107 0.14167 0.16551 0.16837 0.19764 0.20859 0.20980 0.23766 0.24218 0.26661 0.29091 0.32873 0.33233 0.39029 0.45649 0.48039 0.52107 0.52934 0.54006 0.58290 0.58829 0.62323 0.63531 0.65186 0.68405 0.69192 0.70516 0.70727 0.73160 0.74024 0.74574 0.75899 0.76053 0.77355 0.77744 0.78672 0.78937 0.79296 0.83594 0.86122 0.88676 0.91959 0.97240 1.05151 1.12833 1.13934 1.16903 1.29668 1.30938 1.36634 1.39935 1.50820 1.57272 1.62400 1.68844 1.69204 1.72472 1.74701 1.79456 1.81879 1.82217 1.86364 1.89279 1.89279 1.90009 1.92236 1.93572 1.95738 1.96584 1.97245 1.97398 1.99777 2.02652 2.08514 2.17481 2.19593 2.25948 2.26399 2.29832 2.31519 2.37680 2.41391 2.48235 2.49094 2.53119 2.57484 2.64594 2.66279 2.70263 2.72305 2.83707 2.84852 2.85996 2.98719 2.99257 3.06751 3.07621 3.09227 3.09493 3.14887 3.31071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C H H H H H H H H -0.086501 -0.086501 0.035645 0.035646 -0.140972 -0.140971 0.044123 0.038987 0.044124 0.038987 0.052701 0.056015 0.052701 0.056015 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 C C C C C C -0.003390 -0.003390 0.144361 0.144362 -0.140972 -0.140971 -0.00000 6.45689456e-06 9.03174164e-01 4.47725877e-07 7.36692883e+01 2.68703720e-05 5.68505397e+01 -8.81385498e-01 3.22287364e-06 4.61004053e+01 -0.0007 -0.0006 0.0006 4.4243 8.5783 13.4016 221.4211 275.3699 310.9690 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 221.4209 275.3699 310.9690 391.9674 498.1917 515.0754 810.6145 825.5196 858.8831 905.3889 930.6509 930.7448 1040.8962 1072.0611 1125.1888 1148.3313 1172.9114 1233.3631 1238.5574 1299.8995 1335.2381 1336.7396 1375.6209 1454.5822 1457.2260 1463.7173 1474.3867 2253.2841 3058.9253 3061.5718 3072.7592 3072.8819 3115.5653 3121.5044 3132.8298 3134.3386 1.9230 1.9879 2.6727 8.3562 5.0481 1.7263 2.8987 1.3604 2.5804 1.8375 3.5671 1.5590 2.1716 1.6448 3.5715 1.1097 1.2095 1.3495 1.2436 1.3501 1.3436 1.3687 1.3514 1.0936 1.0823 1.0968 1.1042 11.6226 1.0610 1.0642 1.0628 1.0638 1.1030 1.1054 1.1057 1.1062 0.0555 0.0888 0.1523 0.7564 0.7382 0.2698 1.1222 0.5462 1.1215 0.8875 1.8203 0.7957 1.3863 1.1138 2.6641 0.8621 0.9803 1.2095 1.1240 1.3441 1.4114 1.4410 1.5068 1.3633 1.3541 1.3845 1.4142 34.7685 5.8492 5.8769 5.9122 5.9182 6.3083 6.3458 6.3939 6.4029 8.5580 0.0328 0.9272 79.2879 1.5838 16.4984 1.4758 0.0447 15.3307 3.7440 23.9814 0.1377 1.8409 1.6916 1.9974 0.8860 3.2820 0.0653 1.8515 9.1771 1.2925 1.0218 3.3754 2.7015 6.3441 2.7552 0.3577 6.7980 19.6503 20.7474 69.4183 1.0715 13.3422 19.1171 0.2866 37.1328 -0.01 -0.04 -0.05 -0.01 0.04 -0.05 0.03 0.01 0.14 0.03 -0.01 0.14 -0.03 -0.03 -0.12 -0.03 0.03 -0.12 -0.03 -0.20 -0.06 -0.01 0.01 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