Gaussian 16 GINC-N6041 HUILINGS Title Card Required ES64L-G16RevA.03 28-May-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 14 14 27 27 142 (5D, 7F) def2SVP 36 36 36 36 36 36 C1[X(C8H6)] C1[X(C8H6)] C1[X(C8H6)] C1[X(C8H6)] C1[X(C8H6)] C1[X(C8H6)] 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/rA:14nC0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.952,.6596,-.6532;-.8317,.4472,.8651;-.5693,-.8085,-.889;-.5346,-1.0431,.6279;.5346,1.0431,-.6279;.4836,.7863,.8874;.9173,-.4251,-.8636;.9519,-.6596,.6532;-1.7268,1.1966,-1.185;-1.0326,-1.4666,-1.6127;.9698,1.8921,-1.1391;-.9698,-1.8921,1.139;1.7268,-1.1966,1.185;1.6639,-.7712,-1.5667; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/9223485.1.msa_smp.q/Gau-26311.inp" -scrdir="/work/9223485.1.msa_smp.q/" 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 12 12 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 0 0 0 0 0 0 0 0 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 /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 2 3 5 9 4 6 4 7 10 8 12 6 7 11 8 8 14 13 1.5379 1.5354 1.5355 1.0824 1.538 1.3585 1.5353 1.5355 1.0824 1.5354 1.0823 1.5378 1.5355 1.0824 1.5378 1.5352 1.0824 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 2 2 2 3 3 5 1 1 4 1 1 1 4 4 7 2 2 2 3 3 8 1 1 1 6 6 7 2 2 5 3 3 3 5 5 8 4 4 4 6 6 7 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 5 9 5 9 9 4 6 6 4 7 10 7 10 10 3 8 12 8 12 12 6 7 11 7 11 11 5 8 8 5 8 14 8 14 14 6 7 13 7 13 13 90.003 86.7033 127.5633 90.0015 125.2658 125.2566 89.8083 93.294 93.2912 90.0003 90.0015 125.2665 89.9959 125.2664 125.2619 89.999 86.7011 127.5577 89.9998 125.263 125.271 86.6992 89.9977 125.2684 89.9925 127.5686 125.262 93.3034 93.3023 89.8164 89.9993 90.0014 125.2567 90.0006 125.2671 125.2685 86.7054 90.003 125.2594 90.0009 127.5628 125.2626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 3 5 5 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3 3 9 9 9 1 1 1 6 6 6 1 1 4 4 1 1 1 7 7 7 10 10 10 1 1 1 4 4 4 10 10 10 2 2 2 3 3 3 12 12 12 1 1 7 7 11 11 1 1 1 6 6 6 11 11 11 2 2 2 5 5 5 3 3 3 5 5 5 14 14 14 1 1 1 1 1 1 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 2 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 6 4 6 4 6 4 7 10 4 7 10 4 7 10 6 7 11 6 7 11 6 7 11 3 8 12 3 8 12 5 8 5 8 2 8 12 2 8 12 2 8 12 5 8 14 5 8 14 5 8 14 6 7 13 6 7 13 6 7 13 2 8 2 8 2 8 3 8 14 3 8 14 3 8 14 4 7 13 4 7 13 4 6 13 4 6 13 4 6 13 -3.2911 89.9945 -93.2924 -0.0068 133.4627 -133.2517 3.2968 -86.6991 138.3014 90.0002 0.0043 -134.9952 -135.0085 134.9956 -0.0038 0.006 89.9987 -135.0042 -89.9969 -0.0043 134.9929 135.0052 -135.0022 -0.005 3.2912 93.291 -133.4494 -89.9973 0.0026 133.2621 0.0068 -89.9998 90.004 -0.0025 -3.2965 -89.9976 134.9942 86.705 0.0039 -135.0043 -138.3012 134.9977 -0.0105 -0.0043 89.9963 -135.0019 -90.0045 -0.0039 134.9978 134.9985 -135.0009 0.0008 -0.0023 -90.0029 135.0001 89.9968 -0.0039 -135.0009 -135.0007 134.9986 0.0016 -0.0068 93.2904 -90.0049 3.2923 133.2543 -133.4486 0.0043 -89.9971 134.9946 86.7035 -3.2979 -138.3062 -134.9975 135.0012 -0.0071 0.0026 90.0055 -133.2482 -93.2958 -3.2928 133.4535 0.0039 -86.7015 134.9987 90.0033 3.2978 -135.002 -134.9895 138.3051 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 150 A 142 A 242 150 353.5431364443 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 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01789 0.01867 0.02147 0.02412 0.02643 0.03043 0.03204 0.03469 0.03522 0.03861 0.03994 0.04279 0.04633 0.04888 0.09339 0.11241 0.11424 0.11927 0.12579 0.13559 0.15117 0.20661 0.21927 0.22242 0.22635 0.23402 0.24514 0.28790 0.29599 0.35674 0.35705 0.35710 0.35710 0.35714 0.36346 0.39988 -1.35006396e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.92319 2.97674 2.93567 2.07135 2.92319 2.61396 2.97674 2.90150 2.06706 2.93568 2.07135 2.92315 2.97676 2.07135 2.92316 2.97676 2.06706 2.07135 1.42923 1.51576 2.24484 1.56506 2.18096 2.26671 1.73135 1.62582 1.62582 1.68958 1.57653 2.14243 1.57653 2.14243 2.18038 1.42923 1.51576 2.24484 1.56506 2.18096 2.26671 1.51572 1.56505 2.26673 1.42921 2.24487 2.18097 1.62589 1.62589 1.73138 1.57654 1.57654 2.18038 1.68957 2.14243 2.14243 1.51572 1.56505 2.26672 1.42921 2.24487 2.18097 -0.06273 1.57283 -1.63558 -0.00002 2.18570 -2.46193 0.06124 -1.51602 2.44251 1.57725 -0.00001 -2.32466 -2.24327 2.46266 0.13801 0.00002 1.42933 -2.44724 -1.42931 0.00001 2.40662 2.44727 -2.40660 0.00001 0.06273 1.63557 -2.18570 -1.57283 0.00002 2.46193 0.00002 -1.73493 1.73493 -0.00002 -0.06124 -1.57726 2.24327 1.51602 0.00000 -2.46266 -2.44251 2.32465 -0.13801 0.00001 1.68961 -2.29678 -1.68961 -0.00000 2.29679 2.29679 -2.29679 0.00001 -0.00002 -1.42933 2.44725 1.42931 -0.00000 -2.40661 -2.44727 2.40660 -0.00001 -0.00002 1.63562 -1.57286 0.06278 2.46189 -2.18566 -0.00001 -1.57727 2.32465 1.51598 -0.06128 -2.44255 -2.46268 2.24324 -0.13802 0.00002 1.57286 -2.46189 -1.63562 -0.06278 2.18566 0.00000 -1.51598 2.46267 1.57727 0.06128 -2.24325 -2.32466 2.44254 0.13801 -0.00009 -0.00009 0.00007 -0.00000 -0.00009 -0.00014 -0.00009 0.00011 -0.00002 0.00007 -0.00000 -0.00009 -0.00009 -0.00000 -0.00009 -0.00009 -0.00002 -0.00000 0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00004 0.00004 -0.00005 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00005 0.00001 -0.00002 0.00004 0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00005 0.00003 0.00003 -0.00004 0.00001 0.00000 0.00005 0.00001 -0.00002 -0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00003 0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00005 0.00003 -0.00005 -0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00004 0.00001 -0.00001 -0.00000 -0.00003 -0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00000 -0.00005 -0.00003 0.00005 -0.00000 0.00002 0.00002 -0.00002 -0.00000 0.00000 -0.00005 -0.00003 0.00005 -0.00000 0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00004 -0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00005 0.00001 -0.00033 -0.00027 0.00038 -0.00001 -0.00033 -0.00037 -0.00027 0.00027 -0.00015 0.00037 -0.00001 -0.00033 -0.00027 -0.00000 -0.00033 -0.00027 -0.00015 -0.00000 0.00061 -0.00014 -0.00031 -0.00002 -0.00016 0.00015 -0.00061 0.00014 0.00014 -0.00063 0.00002 0.00045 0.00002 0.00045 -0.00051 0.00061 -0.00014 -0.00031 -0.00002 -0.00016 0.00015 -0.00013 -0.00002 0.00015 0.00062 -0.00031 -0.00016 0.00013 0.00013 -0.00061 0.00002 0.00002 -0.00051 -0.00064 0.00045 0.00045 -0.00013 -0.00002 0.00015 0.00062 -0.00031 -0.00016 -0.00015 -0.00003 -0.00012 0.00000 0.00008 0.00021 0.00015 0.00013 0.00052 0.00001 -0.00000 0.00039 0.00008 0.00006 0.00045 -0.00000 0.00061 0.00048 -0.00061 0.00000 -0.00013 -0.00049 0.00013 -0.00000 0.00015 0.00012 -0.00008 0.00003 -0.00001 -0.00021 -0.00000 0.00060 -0.00059 0.00001 -0.00015 -0.00001 -0.00008 -0.00013 0.00000 -0.00006 -0.00052 -0.00039 -0.00045 0.00000 -0.00063 -0.00032 0.00064 -0.00000 0.00031 0.00032 -0.00032 -0.00000 0.00001 -0.00061 -0.00048 0.00062 -0.00000 0.00013 0.00049 -0.00013 0.00000 0.00000 0.00012 0.00004 0.00016 -0.00020 -0.00008 -0.00000 -0.00002 -0.00039 -0.00013 -0.00015 -0.00052 -0.00006 -0.00008 -0.00045 -0.00001 -0.00004 0.00020 -0.00012 -0.00016 0.00008 0.00000 0.00013 0.00006 0.00002 0.00015 0.00008 0.00039 0.00052 0.00045 -0.00003 -0.00008 0.00026 0.00002 -0.00003 -0.00031 -0.00008 0.00027 0.00007 0.00026 0.00002 -0.00002 -0.00009 0.00002 -0.00002 -0.00009 0.00007 0.00002 -0.00018 -0.00010 0.00021 -0.00001 0.00024 -0.00022 0.00016 0.00010 0.00011 0.00019 0.00001 0.00008 0.00000 0.00008 -0.00032 -0.00018 -0.00011 0.00021 -0.00000 0.00024 -0.00022 -0.00009 0.00001 -0.00023 -0.00019 0.00021 0.00024 0.00009 0.00008 0.00016 -0.00001 -0.00000 -0.00032 0.00020 0.00008 0.00008 -0.00009 0.00000 -0.00023 -0.00019 0.00020 0.00024 -0.00012 0.00002 -0.00014 0.00000 0.00014 0.00028 0.00012 0.00012 0.00049 0.00002 0.00002 0.00039 -0.00011 -0.00012 0.00026 -0.00000 -0.00019 -0.00000 0.00017 -0.00002 0.00017 0.00000 -0.00019 0.00000 0.00012 0.00014 -0.00014 -0.00001 0.00001 -0.00028 -0.00000 -0.00018 0.00017 -0.00001 -0.00012 -0.00001 0.00011 -0.00011 -0.00000 0.00012 -0.00049 -0.00038 -0.00026 -0.00002 0.00019 0.00009 -0.00020 0.00000 -0.00010 -0.00011 0.00010 -0.00000 -0.00001 0.00018 -0.00000 -0.00019 0.00000 -0.00018 -0.00001 0.00018 -0.00000 0.00000 0.00011 -0.00003 0.00008 -0.00028 -0.00017 0.00002 0.00002 -0.00038 -0.00008 -0.00008 -0.00048 0.00014 0.00014 -0.00026 0.00001 0.00004 0.00029 -0.00011 -0.00008 0.00017 -0.00000 0.00009 -0.00013 -0.00001 0.00008 -0.00014 0.00039 0.00048 0.00026 -0.00037 -0.00035 0.00063 0.00002 -0.00036 -0.00068 -0.00035 0.00054 -0.00008 0.00063 0.00002 -0.00035 -0.00036 0.00002 -0.00035 -0.00036 -0.00008 0.00002 0.00043 -0.00024 -0.00008 -0.00002 0.00009 -0.00008 -0.00045 0.00024 0.00025 -0.00045 0.00002 0.00053 0.00002 0.00053 -0.00083 0.00043 -0.00024 -0.00008 -0.00002 0.00009 -0.00008 -0.00023 -0.00001 -0.00008 0.00043 -0.00008 0.00009 0.00022 0.00021 -0.00045 0.00001 0.00001 -0.00083 -0.00044 0.00053 0.00053 -0.00022 -0.00001 -0.00008 0.00043 -0.00009 0.00009 -0.00027 -0.00001 -0.00025 0.00001 0.00022 0.00048 0.00026 0.00025 0.00101 0.00003 0.00001 0.00078 -0.00003 -0.00005 0.00072 -0.00001 0.00042 0.00048 -0.00044 -0.00001 0.00005 -0.00049 -0.00006 -0.00000 0.00027 0.00026 -0.00022 0.00001 0.00000 -0.00047 -0.00001 0.00042 -0.00043 -0.00000 -0.00026 -0.00002 0.00003 -0.00024 -0.00000 0.00005 -0.00101 -0.00077 -0.00072 -0.00001 -0.00045 -0.00023 0.00044 0.00000 0.00022 0.00021 -0.00022 -0.00000 -0.00000 -0.00043 -0.00049 0.00043 0.00000 -0.00005 0.00049 0.00006 0.00000 0.00001 0.00023 0.00001 0.00023 -0.00047 -0.00025 0.00001 0.00000 -0.00077 -0.00021 -0.00023 -0.00099 0.00007 0.00006 -0.00071 0.00000 -0.00000 0.00047 -0.00023 -0.00023 0.00024 -0.00000 0.00022 -0.00006 0.00001 0.00023 -0.00005 0.00078 0.00100 0.00072 2.92283 2.97639 2.93630 2.07137 2.92283 2.61328 2.97639 2.90204 2.06698 2.93630 2.07137 2.92280 2.97640 2.07136 2.92280 2.97640 2.06698 2.07136 1.42966 1.51552 2.24477 1.56504 2.18106 2.26663 1.73089 1.62606 1.62606 1.68913 1.57656 2.14296 1.57655 2.14296 2.17955 1.42966 1.51552 2.24477 1.56504 2.18106 2.26663 1.51550 1.56504 2.26664 1.42964 2.24478 2.18106 1.62611 1.62610 1.73092 1.57655 1.57655 2.17955 1.68914 2.14296 2.14296 1.51550 1.56504 2.26664 1.42964 2.24478 2.18106 -0.06299 1.57282 -1.63583 -0.00001 2.18592 -2.46145 0.06150 -1.51578 2.44352 1.57728 0.00001 -2.32388 -2.24330 2.46261 0.13873 0.00001 1.42976 -2.44676 -1.42975 -0.00001 2.40666 2.44678 -2.40666 0.00001 0.06299 1.63583 -2.18592 -1.57282 0.00002 2.46145 0.00001 -1.73451 1.73450 -0.00002 -0.06150 -1.57728 2.24330 1.51578 0.00000 -2.46260 -2.44352 2.32388 -0.13873 -0.00001 1.68917 -2.29701 -1.68917 -0.00000 2.29701 2.29701 -2.29701 0.00000 -0.00002 -1.42977 2.44676 1.42975 -0.00000 -2.40666 -2.44678 2.40666 -0.00001 -0.00001 1.63585 -1.57285 0.06301 2.46142 -2.18590 0.00001 -1.57727 2.32389 1.51577 -0.06151 -2.44354 -2.46261 2.24329 -0.13873 0.00002 1.57286 -2.46141 -1.63585 -0.06301 2.18590 0.00000 -1.51576 2.46262 1.57727 0.06151 -2.24330 -2.32388 2.44354 0.13873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000037 0.001343 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.617463e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 2 3 5 9 4 6 4 7 10 8 12 6 7 11 8 8 14 13 1.5469 1.5752 1.5535 1.0961 1.5469 1.3832 1.5752 1.5354 1.0938 1.5535 1.0961 1.5469 1.5752 1.0961 1.5469 1.5752 1.0938 1.0961 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A39 A40 A41 A42 2 2 2 3 3 5 1 1 4 1 1 1 4 4 7 2 2 2 3 3 8 1 1 1 6 6 7 2 2 5 3 3 3 5 5 8 4 4 4 6 6 7 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 5 9 5 9 9 4 6 6 4 7 10 7 10 10 3 8 12 8 12 12 6 7 11 7 11 11 5 8 8 5 8 14 8 14 14 6 7 13 7 13 13 81.8887 86.8465 128.62 89.6716 124.9599 129.8731 99.1988 93.1525 93.1524 96.8057 90.3287 122.7524 90.3288 122.7524 124.9263 81.8888 86.8467 128.6201 89.6714 124.9599 129.8729 86.8446 89.6707 129.8739 81.8879 128.6214 124.9602 93.1564 93.1565 99.2005 90.3291 90.329 124.9267 96.8053 122.752 122.7524 86.8444 89.6708 129.8737 81.8879 128.6217 124.9602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3 3 5 5 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3 3 9 9 9 1 1 1 6 6 6 1 1 4 4 1 1 1 7 7 7 10 10 10 1 1 1 4 4 4 10 10 10 2 2 2 3 3 3 12 12 12 1 1 7 7 11 11 1 1 1 6 6 6 11 11 11 2 2 2 5 5 5 3 3 3 5 5 5 14 14 1 1 1 1 1 1 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 2 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 6 4 6 4 6 4 7 10 4 7 10 4 7 10 6 7 11 6 7 11 6 7 11 3 8 12 3 8 12 5 8 5 8 2 8 12 2 8 12 2 8 12 5 8 14 5 8 14 5 8 14 6 7 13 6 7 13 6 7 13 2 8 2 8 2 8 3 8 14 3 8 14 3 8 14 4 7 13 4 7 13 4 6 13 4 6 13 4 6 -3.594 90.1164 -93.7116 -0.0012 125.2315 -141.0581 3.5085 -86.8618 139.9456 90.37 -0.0004 -133.1929 -128.5297 141.1 7.9074 0.0011 81.8948 -140.2166 -81.8933 0.0004 137.8889 140.2182 -137.8881 0.0005 3.594 93.7114 -125.2317 -90.1165 0.001 141.0579 0.0013 -99.4041 99.4043 -0.001 -3.5085 -90.3702 128.5299 86.8617 0.0001 -141.0999 -139.9456 133.1927 -7.9072 0.0004 96.8078 -131.5957 -96.8075 -0.0001 131.5965 131.5964 -131.5962 0.0004 -0.0009 -81.8946 140.2168 81.8936 -0.0001 -137.8886 -140.2183 137.8881 -0.0005 -0.0012 93.714 -90.1183 3.5969 141.0559 -125.2288 -0.0004 -90.371 133.1928 86.8593 -3.5114 -139.9476 -141.1013 128.5281 -7.9081 0.001 90.1182 -141.0558 -93.7141 -3.5969 125.229 0.0001 -86.8593 141.1008 90.3708 3.5114 -128.5285 -133.1933 139.9473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0066058179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 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1.548138 0.000000 2.205866 2.512628 1.536965 2.205865 1.574926 2.045824 0.000000 2.822656 2.131999 2.205874 1.552075 2.357647 1.548136 1.574923 0.000000 1.096330 2.392987 2.381474 3.278772 2.403023 3.131189 3.193670 3.914461 0.000000 2.352623 3.022228 1.094033 2.352628 3.142980 3.606555 2.344800 3.142985 2.798668 0.000000 2.403033 3.131261 3.193678 3.914457 1.096327 2.392980 2.381487 3.278781 2.946131 4.009656 0.000000 3.278771 2.392983 2.381476 1.096331 3.914462 3.131191 3.193668 2.403029 4.050002 2.798673 5.008216 0.000000 3.914457 3.131256 3.193678 2.403028 3.278786 2.392980 2.381487 1.096326 5.008215 4.009659 4.050009 2.946127 0.000000 3.142974 3.606648 2.344803 3.142981 2.352626 3.022187 1.094033 2.352635 4.009642 2.798492 2.798675 4.009653 2.798693 0.000000 C8H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 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0.000000 2.206028 2.512075 1.535409 2.206031 1.575231 2.046087 0.000000 2.822075 2.131154 2.206039 1.553493 2.356006 1.546867 1.575232 0.000000 1.096110 2.389748 2.379393 3.273521 2.407921 3.131079 3.194466 3.913128 0.000000 2.354187 3.024204 1.093842 2.354188 3.142172 3.605821 2.340313 3.142170 2.797973 0.000000 2.407928 3.131123 3.194483 3.913124 1.096109 2.389740 2.379400 3.273512 2.958911 4.009732 0.000000 3.273522 2.389747 2.379394 1.096111 3.913127 3.131075 3.194468 2.407921 4.038396 2.797974 5.006365 0.000000 3.913126 3.131126 3.194480 2.407927 3.273514 2.389743 2.379401 1.096109 5.006366 4.009726 4.038374 2.958908 0.000000 3.142157 3.605876 2.340317 3.142164 2.354188 3.024188 1.093842 2.354193 4.009707 2.787913 2.797976 4.009715 2.797983 0.000000 C8H6 C1 1 C1 1 C1 1 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/rA:14nC0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:1.178,-.7767,-.0829;0,-.6917,-1.0818;0,-.7677,.9629;-1.178,-.7767,-.0829;1.178,.7768,-.0829;0,.6916,-1.0819;0,.7677,.9628;-1.178,.7768,-.0829;2.0192,-1.4794,-.0753;0,-1.3939,1.8597;2.0192,1.4795,-.0754;-2.0192,-1.4794,-.0753;-2.0192,1.4795,-.0754;0,1.394,1.8596; 4.0470714 3.5945718 3.3608845 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/rA:14nC0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.9792,.7326,-.7039;-.8306,.3976,.799;-.5765,-.783,-.8527;-.5264,-1.1149,.6863;.5248,1.1205,-.6782;.5087,.743,.8218;.9101,-.3996,-.8274;.9776,-.727,.7119;-1.82,1.2125,-1.2179;-1.0391,-1.4488,-1.587;1.0447,1.9513,-1.1691;-1.0439,-1.9543,1.1649;1.8209,-1.2154,1.2138;1.6601,-.7527,-1.541; 0.000000 1.546888 0.000000 1.575225 2.046113 0.000000 2.356005 1.546886 1.575225 0.000000 1.553492 2.131151 2.206041 2.822073 0.000000 2.131100 1.383250 2.512019 2.131097 1.546867 0.000000 2.206028 2.512075 1.535409 2.206031 1.575231 2.046087 0.000000 2.822075 2.131154 2.206039 1.553493 2.356006 1.546867 1.575232 0.000000 1.096110 2.389748 2.379393 3.273521 2.407921 3.131079 3.194466 3.913128 0.000000 2.354187 3.024204 1.093842 2.354188 3.142172 3.605821 2.340313 3.142170 2.797973 0.000000 2.407928 3.131123 3.194483 3.913124 1.096109 2.389740 2.379400 3.273512 2.958911 4.009732 0.000000 3.273522 2.389747 2.379394 1.096111 3.913127 3.131075 3.194468 2.407921 4.038396 2.797974 5.006365 0.000000 3.913126 3.131126 3.194480 2.407927 3.273514 2.389743 2.379401 1.096109 5.006366 4.009726 4.038374 2.958908 0.000000 3.142157 3.605876 2.340317 3.142164 2.354188 3.024188 1.093842 2.354193 4.009707 2.787913 2.797976 4.009715 2.797983 0.000000 C8H6 C1 1 C1 1 C1 1 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/rA:14nC0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:1.178,-.7767,-.0829;0,-.6917,-1.0818;0,-.7677,.9629;-1.178,-.7767,-.0829;1.178,.7768,-.0829;0,.6916,-1.0819;0,.7677,.9628;-1.178,.7768,-.0829;2.0192,-1.4794,-.0753;0,-1.3939,1.8597;2.0192,1.4795,-.0754;-2.0192,-1.4794,-.0753;-2.0192,1.4795,-.0754;0,1.394,1.8596; 4.0470714 3.5945718 3.3608845 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= 150 150 150 150 150 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= 150 150 150 150 150 MxSgAt= 14 MxSgA2= 14. 1 -2.99348147e-04 4.25747966e-04 9.91130890e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.011143347 0.041863838 -0.020819261 -0.023445425 -0.019152871 -0.017732112 -0.001336121 0.005929623 0.008295870 0.006945783 -0.032157976 0.034953875 -0.009786293 0.042159653 -0.020810753 0.030297943 -0.005231273 -0.016807569 -0.001967724 0.005804297 0.008200593 0.008438026 -0.031935695 0.035063419 -0.009759530 0.003541950 -0.006220178 -0.006299106 -0.003773747 -0.002966953 0.007006383 0.007866095 -0.005927703 -0.006552220 -0.009531130 0.003620393 0.010181352 -0.005158893 0.003868294 0.007420277 -0.000223869 -0.002717914 0.042159653 0.017334562 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) Closed 1 1 1 -307.845864936896 -307.845886244862 -0.000021307966 -307.845887360820 -0.000001115958 -307.845887469455 -0.000000108635 -307.845887496039 -0.000000026584 -307.845887496777 -0.000000000739 -307.845887496888 -0.000000000111 -307.845887496901 -0.000000000013 -307.845887496907 -0.000000000006 -307.845887496918 -0.000000000011 -307.845887497 10 3.044184649181e+02 -1.409536321549e+03 4.483850176083e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147435734 LenY= 2147412793 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 /u/local/apps/gaussian/16_sse4/l716.exe) PT919.200S 2025-05-28T10:32:26.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C C C H H H H H H -0.035304 0.082240 -0.056262 -0.035288 -0.034968 0.082375 -0.056780 -0.034952 0.006421 0.031628 0.006401 0.006401 0.006436 0.031652 -0.00000 -10.32955 -10.32945 -10.32220 -10.32216 -10.32216 -10.32210 -10.29991 -10.29929 -1.09554 -0.86202 -0.83542 -0.83435 -0.66762 -0.66612 -0.62353 -0.61061 -0.55714 -0.54974 -0.54782 -0.54217 -0.42677 -0.41267 -0.39348 -0.38500 -0.36745 -0.35815 -0.29438 0.03114 0.12038 0.14702 0.14714 0.14993 0.18931 0.19666 0.20728 0.20928 0.22043 0.24859 0.26144 0.28119 0.33820 0.37068 0.37142 0.43322 0.43983 0.44786 0.50032 0.50221 0.52155 0.53287 0.53323 0.56554 0.57317 0.58969 0.62822 0.63318 0.64079 0.64460 0.67051 0.68785 0.69795 0.71846 0.73784 0.74074 0.74248 0.75979 0.76627 0.78970 0.79064 0.80853 0.84437 0.84485 0.87493 0.92262 0.99350 1.03766 1.06710 1.09269 1.10307 1.13571 1.19926 1.22649 1.47249 1.47318 1.57895 1.60199 1.60648 1.60799 1.61779 1.64486 1.64617 1.70627 1.72758 1.75972 1.76055 1.77379 1.77489 1.78773 1.85489 1.86737 1.87144 1.90888 1.92783 1.93737 2.00551 2.01635 2.03868 2.05626 2.07841 2.09622 2.13965 2.15213 2.16208 2.18140 2.22996 2.24680 2.24813 2.25211 2.32099 2.33098 2.33753 2.36604 2.50214 2.53240 2.54955 2.57694 2.58900 2.63613 2.70307 2.71987 2.75501 2.79186 2.86043 2.89627 2.94714 2.96194 2.97827 3.00937 3.02714 3.04482 3.22670 3.52065 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 C C H H H H H H 0.000076 0.003459 -0.058987 0.000075 0.000151 0.003438 -0.059070 0.000152 0.005436 0.044492 0.005427 0.005436 0.005426 0.044488 -0.00000 1.32423883e-06 1.43943406e-04 1.10334971e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0004 2.8044 2.8044 -43.5716 -45.7302 -49.3086 0.0000 0.0000 -0.0005 2.6319 0.4732 -3.1051 0.0000 0.0000 -0.0005 -0.0000 0.0020 16.1334 0.0000 0.0005 0.5653 0.0000 0.0007 7.4923 -0.0000 -277.2092 -246.3266 -225.0023 -0.0000 -0.0000 0.0000 -0.0015 0.0000 -0.0015 -79.0147 -87.6085 -79.1941 -0.0009 -0.0000 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) 0 1-A -307.8458875 3.995E-9 1.288E-4 0.3427007,0.48015,-0.8228507,0.000489,0.5263714,-1.9625129 C01[X(C8H6)] 0.1769317 -0.6267898 -0.8906236 -0.000111596 -0.000234188 0.000135305 0.000339804 0.000081415 -0.000002114 -0.000217981 -0.000042126 0.000014227 -0.000203716 0.000143954 -0.000151293 0.000202930 -0.000156381 0.000137632 -0.000332204 -0.000085469 -0.000006554 0.000213441 0.000069795 0.000023612 0.000108616 0.000224564 -0.000148549 0.000004284 0.000013130 0.000008285 0.000084562 0.000004483 -0.000021587 -0.000010317 0.000009651 0.000007914 0.000005904 0.000006045 0.000013548 -0.000008229 0.000002344 0.000013857 -0.000075498 -0.000037218 -0.000024283 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.9792,.7326,-.7039;-.8306,.3976,.799;-.5765,-.783,-.8527;-.5264,-1.1149,.6863;.5248,1.1205,-.6782;.5087,.743,.8218;.9101,-.3996,-.8274;.9776,-.727,.7119;-1.82,1.2125,-1.2179;-1.0391,-1.4488,-1.587;1.0447,1.9513,-1.1691;-1.0439,-1.9543,1.1649;1.8209,-1.2154,1.2138;1.6601,-.7527,-1.541; Gaussian 16 GINC-N6041 HUILINGS TitleCard Required ES64L-G16RevA.03 36 C1[X(C8H6)] 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 96.0856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14/rA:14nC0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:-.9792,.7326,-.7039;-.8306,.3976,.799;-.5765,-.783,-.8527;-.5264,-1.1149,.6863;.5248,1.1205,-.6782;.5087,.743,.8218;.9101,-.3996,-.8274;.9776,-.727,.7119;-1.82,1.2125,-1.2179;-1.0391,-1.4488,-1.587;1.0447,1.9513,-1.1691;-1.0439,-1.9543,1.1649;1.8209,-1.2154,1.2138;1.6601,-.7527,-1.541; 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 12 12 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 0 0 0 0 0 0 0 0 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/9223485.1.msa_smp.q/Gau-26313.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 2 3 5 9 4 6 4 7 10 8 12 6 7 11 8 8 14 13 1.5469 1.5752 1.5535 1.0961 1.5469 1.3832 1.5752 1.5354 1.0938 1.5535 1.0961 1.5469 1.5752 1.0961 1.5469 1.5752 1.0938 1.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A39 A40 A41 A42 2 2 2 3 3 5 1 1 4 1 1 1 4 4 7 2 2 2 3 3 8 1 1 1 6 6 7 2 2 5 3 3 3 5 5 8 4 4 4 6 6 7 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 5 9 5 9 9 4 6 6 4 7 10 7 10 10 3 8 12 8 12 12 6 7 11 7 11 11 5 8 8 5 8 14 8 14 14 6 7 13 7 13 13 81.8887 86.8465 128.62 89.6716 124.9599 129.8731 99.1988 93.1525 93.1524 96.8057 90.3287 122.7524 90.3288 122.7524 124.9263 81.8888 86.8467 128.6201 89.6714 124.9599 129.8729 86.8446 89.6707 129.8739 81.8879 128.6214 124.9602 93.1564 93.1565 99.2005 90.3291 90.329 124.9267 96.8053 122.752 122.7524 86.8444 89.6708 129.8737 81.8879 128.6217 124.9602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 3 5 5 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3 3 9 9 9 1 1 1 6 6 6 1 1 4 4 1 1 1 7 7 7 10 10 10 1 1 1 4 4 4 10 10 10 2 2 2 3 3 3 12 12 12 1 1 7 7 11 11 1 1 1 6 6 6 11 11 11 2 2 2 5 5 5 3 3 3 5 5 5 14 14 14 1 1 1 1 1 1 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 2 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 6 4 6 4 6 4 7 10 4 7 10 4 7 10 6 7 11 6 7 11 6 7 11 3 8 12 3 8 12 5 8 5 8 2 8 12 2 8 12 2 8 12 5 8 14 5 8 14 5 8 14 6 7 13 6 7 13 6 7 13 2 8 2 8 2 8 3 8 14 3 8 14 3 8 14 4 7 13 4 7 13 4 6 13 4 6 13 4 6 13 -3.594 90.1164 -93.7116 -0.0012 125.2315 -141.0581 3.5085 -86.8618 139.9456 90.37 -0.0004 -133.1929 -128.5297 141.1 7.9074 0.0011 81.8948 -140.2166 -81.8933 0.0004 137.8889 140.2182 -137.8881 0.0005 3.594 93.7114 -125.2317 -90.1165 0.001 141.0579 0.0013 -99.4041 99.4043 -0.001 -3.5085 -90.3702 128.5299 86.8617 0.0001 -141.0999 -139.9456 133.1927 -7.9072 0.0004 96.8078 -131.5957 -96.8075 -0.0001 131.5965 131.5964 -131.5962 0.0004 -0.0009 -81.8946 140.2168 81.8936 -0.0001 -137.8886 -140.2183 137.8881 -0.0005 -0.0012 93.714 -90.1183 3.5969 141.0559 -125.2288 -0.0004 -90.371 133.1928 86.8593 -3.5114 -139.9476 -141.1013 128.5281 -7.9081 0.001 90.1182 -141.0558 -93.7141 -3.5969 125.229 0.0001 -86.8593 141.1008 90.3708 3.5114 -128.5285 -133.1933 139.9473 7.9075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01138 0.01320 0.01370 0.01533 0.01923 0.01990 0.02195 0.02457 0.02594 0.02684 0.02812 0.03063 0.03088 0.05041 0.06146 0.07223 0.08382 0.08847 0.10582 0.11065 0.13153 0.13884 0.14216 0.14281 0.14996 0.16934 0.19712 0.22875 0.26344 0.35149 0.35155 0.35300 0.35331 0.35882 0.35900 0.37652 Angle between quadratic step and forces= 49.20 degrees. 1 2 0.00033233 0.00000017 0.00000021 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.92319 2.97674 2.93567 2.07135 2.92319 2.61396 2.97674 2.90150 2.06706 2.93568 2.07135 2.92315 2.97676 2.07135 2.92316 2.97676 2.06706 2.07135 1.42923 1.51576 2.24484 1.56506 2.18096 2.26671 1.73135 1.62582 1.62582 1.68958 1.57653 2.14243 1.57653 2.14243 2.18038 1.42923 1.51576 2.24484 1.56506 2.18096 2.26671 1.51572 1.56505 2.26673 1.42921 2.24487 2.18097 1.62589 1.62589 1.73138 1.57654 1.57654 2.18038 1.68957 2.14243 2.14243 1.51572 1.56505 2.26672 1.42921 2.24487 2.18097 -0.06273 1.57283 -1.63558 -0.00002 2.18570 -2.46193 0.06124 -1.51602 2.44251 1.57725 -0.00001 -2.32466 -2.24327 2.46266 0.13801 0.00002 1.42933 -2.44724 -1.42931 0.00001 2.40662 2.44727 -2.40660 0.00001 0.06273 1.63557 -2.18570 -1.57283 0.00002 2.46193 0.00002 -1.73493 1.73493 -0.00002 -0.06124 -1.57726 2.24327 1.51602 0.00000 -2.46266 -2.44251 2.32465 -0.13801 0.00001 1.68961 -2.29678 -1.68961 -0.00000 2.29679 2.29679 -2.29679 0.00001 -0.00002 -1.42933 2.44725 1.42931 -0.00000 -2.40661 -2.44727 2.40660 -0.00001 -0.00002 1.63562 -1.57286 0.06278 2.46189 -2.18566 -0.00001 -1.57727 2.32465 1.51598 -0.06128 -2.44255 -2.46268 2.24324 -0.13802 0.00002 1.57286 -2.46189 -1.63562 -0.06278 2.18566 0.00000 -1.51598 2.46267 1.57727 0.06128 -2.24325 -2.32466 2.44254 0.13801 -0.00009 -0.00009 0.00007 -0.00000 -0.00009 -0.00014 -0.00009 0.00011 -0.00002 0.00007 -0.00000 -0.00009 -0.00009 -0.00000 -0.00009 -0.00009 -0.00002 -0.00000 0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00004 0.00004 -0.00005 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00005 0.00001 -0.00002 0.00004 0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00005 0.00003 0.00003 -0.00004 0.00001 0.00000 0.00005 0.00001 -0.00002 -0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00003 0.00003 0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00005 0.00003 -0.00005 -0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00004 0.00001 -0.00001 -0.00000 -0.00003 -0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00000 -0.00005 -0.00003 0.00005 -0.00000 0.00002 0.00002 -0.00002 -0.00000 0.00000 -0.00005 -0.00003 0.00005 -0.00000 0.00001 0.00003 -0.00001 -0.00000 0.00000 0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00004 -0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00012 0.00008 -0.00105 -0.00002 -0.00004 0.00064 -0.00030 -0.00032 0.00036 -0.00000 0.00027 -0.00012 0.00004 0.00032 -0.00007 0.00117 0.00144 0.00106 2.92280 2.97635 2.93650 2.07136 2.92280 2.61311 2.97635 2.90206 2.06700 2.93650 2.07136 2.92280 2.97635 2.07136 2.92280 2.97635 2.06700 2.07136 1.42961 1.51545 2.24484 1.56501 2.18121 2.26654 1.73093 1.62615 1.62615 1.68918 1.57658 2.14310 1.57658 2.14310 2.17917 1.42961 1.51545 2.24484 1.56501 2.18121 2.26654 1.51545 1.56501 2.26654 1.42961 2.24484 2.18121 1.62615 1.62615 1.73093 1.57658 1.57658 2.17917 1.68918 2.14310 2.14310 1.51545 1.56501 2.26654 1.42961 2.24484 2.18121 -0.06310 1.57282 -1.63592 0.00000 2.18602 -2.46125 0.06160 -1.51571 2.44398 1.57731 0.00000 -2.32349 -2.24332 2.46256 0.13907 -0.00000 1.42971 -2.44669 -1.42972 0.00000 2.40678 2.44669 -2.40678 -0.00000 0.06310 1.63592 -2.18602 -1.57282 -0.00000 2.46125 -0.00000 -1.73454 1.73454 0.00000 -0.06160 -1.57731 2.24332 1.51571 0.00000 -2.46256 -2.44398 2.32349 -0.13907 0.00000 1.68921 -2.29699 -1.68921 -0.00000 2.29699 2.29699 -2.29699 0.00000 0.00000 -1.42971 2.44669 1.42972 -0.00000 -2.40678 -2.44669 2.40678 0.00000 0.00000 1.63592 -1.57282 0.06310 2.46125 -2.18602 -0.00000 -1.57731 2.32349 1.51571 -0.06160 -2.44398 -2.46256 2.24332 -0.13907 -0.00000 1.57282 -2.46125 -1.63592 -0.06310 2.18602 0.00000 -1.51571 2.46256 1.57731 0.06160 -2.24332 -2.32349 2.44398 0.13907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000037 0.001995 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.772719e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 150 A 142 A 142 242 150 27 27 348.8935018476 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 -0.0065503216 0.000000 1.546888 0.000000 1.575225 2.046113 0.000000 2.356005 1.546886 1.575225 0.000000 1.553492 2.131151 2.206041 2.822073 0.000000 2.131100 1.383250 2.512019 2.131097 1.546867 0.000000 2.206028 2.512075 1.535409 2.206031 1.575231 2.046087 0.000000 2.822075 2.131154 2.206039 1.553493 2.356006 1.546867 1.575232 0.000000 1.096110 2.389748 2.379393 3.273521 2.407921 3.131079 3.194466 3.913128 0.000000 2.354187 3.024204 1.093842 2.354188 3.142172 3.605821 2.340313 3.142170 2.797973 0.000000 2.407928 3.131123 3.194483 3.913124 1.096109 2.389740 2.379400 3.273512 2.958911 4.009732 0.000000 3.273522 2.389747 2.379394 1.096111 3.913127 3.131075 3.194468 2.407921 4.038396 2.797974 5.006365 0.000000 3.913126 3.131126 3.194480 2.407927 3.273514 2.389743 2.379401 1.096109 5.006366 4.009726 4.038374 2.958908 0.000000 3.142157 3.605876 2.340317 3.142164 2.354188 3.024188 1.093842 2.354193 4.009707 2.787913 2.797976 4.009715 2.797983 0.000000 C8H6 C1 1 C1 1 C1 1 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/rA:14nC0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;/rC:1.178,-.7767,-.0829;0,-.6917,-1.0818;0,-.7677,.9629;-1.178,-.7767,-.0829;1.178,.7768,-.0829;0,.6916,-1.0819;0,.7677,.9628;-1.178,.7768,-.0829;2.0192,-1.4794,-.0753;0,-1.3939,1.8597;2.0192,1.4795,-.0754;-2.0192,-1.4794,-.0753;-2.0192,1.4795,-.0754;0,1.394,1.8596; 4.0470714 3.5945718 3.3608845 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= 150 150 150 150 150 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -307.845887496907 -307.845887497 1 3.044184651444e+02 -1.409536319928e+03 4.483850157607e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147435734 LenY= 2147412793 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. 4117 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=110883865. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 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= 6.90D-15 2.22D-09 XBig12= 4.19D+01 4.04D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.90D-15 2.22D-09 XBig12= 1.06D+01 6.65D-01. 42 vectors produced by pass 2 Test12= 6.90D-15 2.22D-09 XBig12= 3.72D-01 1.85D-01. 42 vectors produced by pass 3 Test12= 6.90D-15 2.22D-09 XBig12= 6.35D-03 2.22D-02. 42 vectors produced by pass 4 Test12= 6.90D-15 2.22D-09 XBig12= 4.82D-05 1.57D-03. 42 vectors produced by pass 5 Test12= 6.90D-15 2.22D-09 XBig12= 3.90D-07 1.36D-04. 40 vectors produced by pass 6 Test12= 6.90D-15 2.22D-09 XBig12= 2.65D-09 9.36D-06. 21 vectors produced by pass 7 Test12= 6.90D-15 2.22D-09 XBig12= 1.16D-11 7.60D-07. 3 vectors produced by pass 8 Test12= 6.90D-15 2.22D-09 XBig12= 5.18D-14 4.71D-08. 1 vectors produced by pass 9 Test12= 6.90D-15 2.22D-09 XBig12= 2.17D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 317 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.010 0.000 72.120 0.000 0.000 61.233 81.723 -0.000 93.124 0.000 0.000 78.702 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT795.200S 2025-05-28T10:34:09.000 -10.32955 -10.32945 -10.32220 -10.32216 -10.32216 -10.32210 -10.29991 -10.29929 -1.09554 -0.86202 -0.83542 -0.83435 -0.66762 -0.66612 -0.62353 -0.61061 -0.55714 -0.54974 -0.54782 -0.54217 -0.42677 -0.41267 -0.39348 -0.38500 -0.36745 -0.35815 -0.29438 0.03114 0.12038 0.14702 0.14714 0.14993 0.18931 0.19666 0.20728 0.20928 0.22043 0.24859 0.26144 0.28119 0.33820 0.37068 0.37142 0.43322 0.43983 0.44786 0.50032 0.50221 0.52155 0.53287 0.53323 0.56554 0.57317 0.58969 0.62822 0.63318 0.64079 0.64460 0.67051 0.68785 0.69795 0.71846 0.73784 0.74074 0.74248 0.75979 0.76627 0.78970 0.79064 0.80853 0.84437 0.84485 0.87493 0.92262 0.99350 1.03766 1.06710 1.09269 1.10307 1.13571 1.19926 1.22649 1.47249 1.47318 1.57895 1.60199 1.60648 1.60799 1.61779 1.64486 1.64617 1.70627 1.72758 1.75972 1.76055 1.77379 1.77489 1.78773 1.85489 1.86737 1.87144 1.90888 1.92783 1.93737 2.00551 2.01635 2.03868 2.05626 2.07841 2.09622 2.13965 2.15213 2.16208 2.18140 2.22996 2.24680 2.24813 2.25211 2.32099 2.33098 2.33753 2.36604 2.50214 2.53240 2.54955 2.57694 2.58900 2.63613 2.70307 2.71987 2.75501 2.79186 2.86043 2.89627 2.94714 2.96194 2.97827 3.00937 3.02714 3.04482 3.22670 3.52065 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 C C H H H H H H 0.000076 0.003459 -0.058987 0.000075 0.000151 0.003438 -0.059070 0.000152 0.005436 0.044492 0.005427 0.005436 0.005426 0.044488 -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 0.005512 0.003459 -0.014495 0.005511 0.005578 0.003438 -0.014582 0.005579 0.00000 1.32444454e-06 1.44115953e-04 1.10334962e+00 7.10099172e+01 8.38637056e-06 7.21197151e+01 6.91530960e-06 4.15140641e-05 6.12329676e+01 -23.4168 -19.6577 -0.0008 -0.0008 -0.0007 31.6869 468.6829 621.4880 667.3037 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 468.6829 621.4836 667.3032 699.9554 770.7895 813.6335 820.5175 844.6735 848.1100 853.8127 859.7827 905.0641 915.2118 946.1237 988.2921 1033.0491 1063.7711 1076.3499 1083.8548 1091.2446 1155.4813 1160.7014 1167.8008 1175.0539 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