Gaussian 16 GINC-CALVANI AARTIGAS OPT ES64L-G16RevA.03 12-Jul-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 37 37 94 94 839 (5D, 7F) def2TZVP 105 105 C1[X(C22H13BrO)] C1[X(C22H13BrO)] RwB97XD def2TZVP FOpt #P wb97XD/def2TZVP opt freq=noraman 360.13879999999983 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,9,10,5,6,1,2,3,4,7,8,36,23/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:37C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3O1HHHHHHHHHHHHBrH/rB:s1;s1;s2;s3;s4;s3;s4s7;s5;s6;s1;s2;s9s11;s10s12;s5;s6;s9;s10;s15;s16;s17s19;s18s20;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /share/programs/G16_SLATER/g16/l1.exe "/scratch/aartigas.104058/Gau-12302.inp" -scrdir="/scratch/aartigas.104058/" nproc=16 mem=30GB #P wb97XD/def2TZVP opt freq=noraman 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=44,7=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=44,7=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 OPT 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 1 1 1 1 1 1 1 1 1 1 1 1 79 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 3 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /share/programs/G16_SLATER/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 11 4 12 5 7 6 8 9 15 10 16 8 36 37 23 13 17 14 18 13 24 14 25 26 27 19 28 20 29 21 30 22 31 21 32 22 33 34 35 1.4852 1.4075 1.4312 1.4162 1.429 1.4379 1.4866 1.4448 1.4879 1.4438 1.4289 1.4459 1.4304 1.5292 2.0491 1.1031 1.2332 1.4268 1.4264 1.4254 1.4266 1.3837 1.0985 1.383 1.0983 1.1013 1.1016 1.3895 1.099 1.3901 1.0958 1.3883 1.1014 1.3874 1.1015 1.4222 1.1004 1.4213 1.1007 1.1004 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 1 1 4 1 1 5 2 2 6 3 3 9 4 4 10 3 3 3 8 8 36 4 4 7 5 5 13 6 6 14 1 1 13 2 2 14 9 9 11 10 10 12 5 5 19 6 6 20 9 9 21 10 10 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 11 11 4 12 12 5 7 7 6 8 8 9 15 15 10 16 16 8 36 37 36 37 37 7 23 23 13 17 17 14 18 18 13 24 24 14 25 25 11 26 26 12 27 27 19 28 28 20 29 29 21 30 30 22 31 31 21 32 32 22 33 33 19 34 34 20 35 35 120.4558 121.0591 118.4849 121.3399 119.9132 118.7437 121.2549 118.1035 120.6414 120.9936 117.177 121.8239 118.8898 122.8648 118.2403 118.592 123.614 117.7776 115.9114 109.8812 114.5496 104.0651 107.9145 103.2783 115.7075 125.6678 118.6209 118.6792 119.5097 121.811 118.9848 119.9645 121.0497 121.3567 119.7391 118.878 121.2576 119.7729 118.9445 121.1963 118.8401 119.9635 121.3913 118.745 119.8635 120.8957 119.8221 119.2591 120.817 118.779 120.3932 120.7807 118.6498 120.5683 120.7155 118.5876 120.6968 120.6824 119.6268 119.6903 121.1473 119.2772 119.5752 119.873 120.2602 119.8653 119.5779 120.352 120.0701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3 3 11 11 2 2 11 11 2 2 3 3 1 1 12 12 1 1 4 4 1 1 7 7 1 1 1 5 5 5 2 2 8 8 2 2 6 6 3 3 15 15 3 3 9 9 4 4 16 16 4 4 10 10 3 3 36 36 37 37 5 5 17 17 5 5 13 13 6 6 18 18 6 6 14 14 1 1 24 24 2 2 25 25 5 5 28 28 6 6 29 29 9 9 30 30 10 10 31 31 15 15 32 32 16 16 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 2 3 3 3 3 11 11 11 11 4 4 4 4 12 12 12 12 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 8 8 8 8 8 8 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 4 12 4 12 5 7 5 7 13 24 13 24 6 8 6 8 14 25 14 25 9 15 9 15 8 36 37 8 36 37 10 16 10 16 7 23 7 23 13 17 13 17 19 28 19 28 14 18 14 18 20 29 20 29 4 23 4 23 4 23 11 26 11 26 21 30 21 30 12 27 12 27 22 31 22 31 9 26 9 26 10 27 10 27 21 32 21 32 22 33 22 33 19 34 19 34 20 35 20 35 17 34 17 34 18 35 18 35 18.2708 -162.3933 -161.9318 17.4041 175.5075 -4.6558 -4.2951 175.5417 -177.9077 3.9758 1.8936 -176.2229 177.4915 -1.6705 -1.8519 178.9861 -179.079 2.7617 0.274 -177.8853 3.755 -175.41 -176.0776 4.7574 -23.0895 94.4909 -149.8071 156.7483 -85.6713 30.0307 2.263 -179.2412 -178.6144 -0.1186 -26.0103 154.7101 154.8351 -24.4445 -0.7706 179.2598 178.4333 -1.5363 -179.8977 1.8652 0.9322 -177.3049 -1.108 178.5316 -179.6922 -0.0526 -178.3705 2.8193 0.1367 -178.6735 38.7027 -141.964 -82.0597 97.2736 168.6815 -11.9852 -1.5834 178.5372 178.3855 -1.4939 0.9873 -179.4143 -178.9813 0.617 -0.4292 179.4014 179.9352 -0.2342 0.0164 -179.8529 179.6484 -0.2209 1.0476 -179.0743 179.1799 -0.942 0.8708 -178.9579 179.045 -0.7837 0.2491 -179.5011 178.496 -1.2543 -0.1855 179.9981 178.6055 -1.2109 0.2054 179.7552 -179.3852 0.1646 -0.0599 179.9742 179.8066 -0.1593 -0.8384 179.61 178.9118 -0.6398 0.1454 -179.8886 179.9612 -0.0728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 961 A 839 A 1391 961 2311.8181549095 37 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 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00654 0.01211 0.01340 0.01480 0.01537 0.01549 0.01598 0.01620 0.01632 0.01642 0.01671 0.01675 0.01702 0.01881 0.01891 0.01903 0.01905 0.01945 0.01953 0.01957 0.01971 0.01979 0.01992 0.02011 0.02028 0.02043 0.02049 0.02080 0.02094 0.02117 0.02124 0.03528 0.04251 0.07440 0.10568 0.12392 0.15584 0.15920 0.15994 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16010 0.16018 0.16088 0.16100 0.20359 0.22000 0.22002 0.22422 0.22452 0.22696 0.22812 0.23607 0.24358 0.24546 0.24615 0.24791 0.24911 0.24994 0.25153 0.27333 0.27810 0.31507 0.32169 0.33324 0.33507 0.33519 0.33528 0.33543 0.33600 0.33624 0.33632 0.33638 0.33790 0.33852 0.33860 0.34315 0.35007 0.35813 0.35936 0.37968 0.38713 0.39057 0.39099 0.39571 0.40158 0.40594 0.40797 0.40816 0.41696 0.41803 0.41962 0.43737 0.45755 0.45896 0.46998 0.47238 0.47372 0.49662 0.51129 0.88004 -1.74319754e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.80035 2.60532 2.67698 2.61599 2.67340 2.69307 2.80985 2.69999 2.79976 2.67606 2.67673 2.67823 2.67805 2.86653 3.74270 2.04878 2.27952 2.67033 2.67015 2.66882 2.67027 2.56857 2.04176 2.56893 2.04125 2.04744 2.04804 2.58071 2.04326 2.58151 2.03766 2.57797 2.04765 2.57672 2.04768 2.66001 2.04562 2.65957 2.04600 2.04541 2.04560 2.10376 2.10554 2.07386 2.11408 2.09507 2.07404 2.11392 2.06753 2.10151 2.11760 2.03899 2.12657 2.07407 2.14737 2.06170 2.06656 2.15705 2.05913 1.98985 1.94244 1.97551 1.84482 1.87412 1.82506 2.01560 2.18413 2.08343 2.07490 2.08823 2.12004 2.07775 2.09327 2.11207 2.11531 2.09157 2.07591 2.11170 2.09388 2.07725 2.11266 2.07414 2.09638 2.11869 2.07108 2.09335 2.11072 2.09710 2.07512 2.10653 2.08345 2.09313 2.10798 2.07071 2.10448 2.10560 2.07088 2.10669 2.10639 2.08889 2.08790 2.11302 2.08429 2.08587 2.09121 2.10056 2.09140 2.08872 2.10125 2.09320 0.33273 -2.80742 -2.81651 0.32653 3.07089 -0.09382 -0.06319 3.05528 -3.10077 0.07139 0.03330 -3.07772 3.13375 -0.00137 -0.00927 3.13880 -3.13728 0.03312 0.00572 -3.10706 0.04790 -3.08306 -3.07013 0.08210 -0.42259 1.66207 -2.57160 2.69605 -1.50247 0.54704 0.00769 3.11685 -3.14070 -0.03154 -0.52313 2.60967 2.62497 -0.52541 -0.00203 3.13452 3.12945 -0.01719 3.14020 0.02235 0.00918 -3.10867 -0.00245 3.12438 -3.11345 0.01338 -3.11824 0.03581 -0.00895 -3.13808 0.73502 -2.39833 -1.40402 1.74582 2.93822 -0.19513 -0.02744 3.11286 3.11928 -0.02360 0.01227 -3.13360 -3.13449 0.00282 -0.00096 3.12827 -3.12763 0.00161 -0.00704 3.14039 3.11949 -0.01626 0.01223 -3.12806 3.12352 -0.01677 -0.00063 -3.12971 3.11243 -0.01665 0.00412 -3.13426 3.12227 -0.01612 -0.00197 3.14001 3.12709 -0.01411 0.00115 3.13818 -3.13608 0.00095 -0.00405 -3.14073 3.13158 -0.00511 -0.00947 3.13666 3.12891 -0.00814 0.00867 -3.13780 -3.13331 0.00340 -0.00005 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00004 0.00000 0.00003 -0.00000 0.00004 0.00002 -0.00004 -0.00004 -0.00004 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00003 -0.00006 0.00009 -0.00001 -0.00005 0.00006 -0.00002 0.00000 0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00007 -0.00008 0.00001 0.00007 -0.00008 0.00002 0.00004 -0.00006 0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00004 0.00002 -0.00006 -0.00001 -0.00005 0.00007 -0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00049 -0.00001 0.00017 -0.00032 -0.00004 -0.00029 0.00027 0.00003 0.00015 -0.00027 -0.00016 -0.00058 -0.00003 -0.00039 0.00046 0.00010 0.00009 0.00002 -0.00040 -0.00047 -0.00021 -0.00015 0.00005 0.00011 0.00001 0.00006 -0.00022 -0.00024 -0.00018 -0.00047 -0.00024 -0.00030 0.00013 0.00008 0.00013 0.00021 -0.00023 -0.00015 0.00003 -0.00002 -0.00003 -0.00008 0.00013 -0.00020 0.00019 -0.00014 -0.00005 0.00006 0.00000 0.00011 -0.00001 -0.00010 -0.00007 -0.00015 0.00011 0.00003 0.00008 0.00001 0.00036 0.00028 0.00008 0.00022 0.00013 0.00027 -0.00004 -0.00003 -0.00009 -0.00008 0.00011 0.00007 -0.00000 -0.00003 -0.00004 -0.00010 0.00007 0.00001 -0.00001 -0.00015 0.00040 0.00026 0.00012 0.00015 0.00019 0.00022 -0.00019 -0.00014 0.00014 0.00019 -0.00005 0.00013 0.00004 0.00021 0.00005 0.00004 0.00004 0.00003 -0.00007 0.00006 -0.00002 0.00012 0.00006 0.00008 0.00001 0.00003 0.00012 -0.00001 -0.00006 -0.00019 -0.00016 0.00000 -0.00007 -0.00000 -0.00010 -0.00009 0.00002 -0.00013 0.00000 0.00010 -0.00002 0.00014 0.00002 -0.00015 -0.00027 -0.00010 0.00001 0.00004 -0.00000 -0.00002 0.00000 0.00002 0.00003 0.00005 0.00002 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00004 0.00003 -0.00003 0.00000 -0.00004 0.00002 -0.00004 -0.00004 -0.00004 0.00001 -0.00006 0.00005 -0.00006 0.00004 0.00003 0.00001 -0.00005 0.00004 0.00005 -0.00011 0.00006 -0.00001 0.00000 0.00001 -0.00004 -0.00000 0.00004 -0.00018 -0.00002 0.00007 0.00014 0.00016 -0.00017 -0.00001 -0.00008 0.00009 -0.00002 -0.00005 0.00007 -0.00002 -0.00007 0.00009 -0.00002 -0.00005 0.00008 -0.00002 0.00004 -0.00001 -0.00000 0.00006 -0.00006 0.00001 0.00006 -0.00007 0.00001 0.00002 -0.00003 -0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00003 0.00002 0.00004 -0.00005 -0.00001 -0.00005 0.00005 -0.00002 -0.00000 0.00002 -0.00000 -0.00003 0.00003 0.00004 -0.00005 0.00001 0.00052 -0.00001 0.00019 -0.00034 -0.00024 -0.00026 0.00008 0.00006 0.00021 -0.00017 -0.00011 -0.00049 -0.00004 -0.00021 0.00049 0.00031 0.00002 -0.00004 -0.00049 -0.00056 0.00001 0.00012 0.00003 0.00014 -0.00023 -0.00019 -0.00037 -0.00025 -0.00021 -0.00039 -0.00015 -0.00022 0.00003 -0.00004 -0.00034 -0.00014 -0.00051 -0.00032 -0.00007 -0.00005 -0.00017 -0.00016 0.00013 -0.00013 0.00023 -0.00002 -0.00019 -0.00004 -0.00012 0.00003 0.00009 0.00007 0.00002 -0.00001 0.00055 0.00037 0.00058 0.00040 0.00064 0.00046 0.00005 0.00022 0.00003 0.00020 0.00001 -0.00000 0.00003 0.00001 0.00019 0.00021 0.00004 0.00006 -0.00002 -0.00008 0.00013 0.00008 0.00004 -0.00013 0.00042 0.00025 0.00015 0.00014 0.00022 0.00020 -0.00017 -0.00012 0.00009 0.00014 -0.00008 0.00009 -0.00005 0.00012 0.00006 0.00002 0.00008 0.00003 -0.00004 0.00005 0.00002 0.00011 0.00001 0.00006 -0.00003 0.00001 0.00009 -0.00000 -0.00008 -0.00017 2.80020 2.60533 2.67690 2.61599 2.67330 2.69298 2.80988 2.69987 2.79976 2.67616 2.67670 2.67836 2.67807 2.86638 3.74243 2.04868 2.27952 2.67037 2.67014 2.66879 2.67027 2.56860 2.04180 2.56899 2.04127 2.04740 2.04801 2.58072 2.04326 2.58150 2.03765 2.57801 2.04761 2.57675 2.04764 2.66001 2.04559 2.65959 2.04596 2.04537 2.04556 2.10376 2.10548 2.07391 2.11402 2.09511 2.07406 2.11393 2.06747 2.10155 2.11765 2.03889 2.12663 2.07405 2.14737 2.06171 2.06653 2.15705 2.05917 1.98967 1.94242 1.97559 1.84496 1.87428 1.82489 2.01558 2.18405 2.08352 2.07488 2.08818 2.12011 2.07773 2.09320 2.11216 2.11529 2.09152 2.07599 2.11168 2.09392 2.07724 2.11266 2.07420 2.09632 2.11870 2.07114 2.09328 2.11073 2.09713 2.07509 2.10653 2.08344 2.09315 2.10801 2.07072 2.10445 2.10562 2.07092 2.10663 2.10639 2.08884 2.08795 2.11300 2.08429 2.08589 2.09121 2.10053 2.09144 2.08876 2.10121 2.09321 0.33325 -2.80743 -2.81632 0.32619 3.07065 -0.09408 -0.06312 3.05534 -3.10056 0.07122 0.03320 -3.07821 3.13371 -0.00157 -0.00879 3.13911 -3.13726 0.03308 0.00523 -3.10762 0.04790 -3.08294 -3.07010 0.08224 -0.42283 1.66188 -2.57197 2.69580 -1.50268 0.54665 0.00754 3.11663 -3.14067 -0.03159 -0.52347 2.60953 2.62446 -0.52572 -0.00210 3.13447 3.12927 -0.01734 3.14033 0.02222 0.00942 -3.10870 -0.00265 3.12434 -3.11358 0.01341 -3.11815 0.03588 -0.00894 -3.13809 0.73557 -2.39796 -1.40344 1.74622 2.93887 -0.19466 -0.02740 3.11307 3.11931 -0.02340 0.01229 -3.13360 -3.13446 0.00283 -0.00077 3.12848 -3.12759 0.00166 -0.00707 3.14031 3.11962 -0.01618 0.01227 -3.12819 3.12394 -0.01652 -0.00047 -3.12957 3.11264 -0.01645 0.00395 -3.13438 3.12236 -0.01598 -0.00205 3.14010 3.12704 -0.01400 0.00121 3.13819 -3.13600 0.00098 -0.00409 -3.14068 3.13160 -0.00499 -0.00946 3.13672 3.12888 -0.00813 0.00876 -3.13781 -3.13339 0.00322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.001590 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.674427e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 11 4 12 5 7 6 8 9 15 10 16 8 36 37 23 13 17 14 18 13 24 14 25 26 27 19 28 20 29 21 30 22 31 21 32 22 33 34 35 1.4819 1.3787 1.4166 1.3843 1.4147 1.4251 1.4869 1.4288 1.4816 1.4161 1.4165 1.4173 1.4172 1.5169 1.9806 1.0842 1.2063 1.4131 1.413 1.4123 1.413 1.3592 1.0805 1.3594 1.0802 1.0835 1.0838 1.3657 1.0812 1.3661 1.0783 1.3642 1.0836 1.3635 1.0836 1.4076 1.0825 1.4074 1.0827 1.0824 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 1 1 4 1 1 5 2 2 6 3 3 9 4 4 10 3 3 3 8 8 36 4 4 7 5 5 13 6 6 14 1 1 13 2 2 14 9 9 11 10 10 12 5 5 19 6 6 20 9 9 21 10 10 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 11 11 4 12 12 5 7 7 6 8 8 9 15 15 10 16 16 8 36 37 36 37 37 7 23 23 13 17 17 14 18 18 13 24 24 14 25 25 11 26 26 12 27 27 19 28 28 20 29 29 21 30 30 22 31 31 21 32 32 22 33 33 19 34 34 20 35 35 120.5365 120.6385 118.8236 121.1278 120.0387 118.8335 121.1184 118.4606 120.4076 121.3297 116.8258 121.8434 118.8352 123.0353 118.1268 118.4053 123.5899 117.9797 114.0098 111.2934 113.1886 105.7002 107.3789 104.5681 115.4852 125.1414 119.3716 118.883 119.6468 121.4695 119.0462 119.9357 121.0126 121.1981 119.8383 118.9408 120.9915 119.9707 119.0176 121.0467 118.8392 120.114 121.3918 118.6644 119.94 120.9352 120.1552 118.8959 120.6954 119.3731 119.9277 120.7784 118.6432 120.578 120.642 118.6528 120.7044 120.6875 119.6846 119.6277 121.0672 119.4213 119.5115 119.8177 120.3534 119.8284 119.675 120.393 119.9313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3 3 11 11 2 2 11 11 2 2 3 3 1 1 12 12 1 1 4 4 1 1 7 7 1 1 1 5 5 5 2 2 8 8 2 2 6 6 3 3 15 15 3 3 9 9 4 4 16 16 4 4 10 10 3 3 36 36 37 37 5 5 17 17 5 5 13 13 6 6 18 18 6 6 14 14 1 1 24 24 2 2 25 25 5 5 28 28 6 6 29 29 9 9 30 30 10 10 31 31 15 15 32 32 16 16 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 2 3 3 3 3 11 11 11 11 4 4 4 4 12 12 12 12 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 8 8 8 8 8 8 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 4 12 4 12 5 7 5 7 13 24 13 24 6 8 6 8 14 25 14 25 9 15 9 15 8 36 37 8 36 37 10 16 10 16 7 23 7 23 13 17 13 17 19 28 19 28 14 18 14 18 20 29 20 29 4 23 4 23 4 23 11 26 11 26 21 30 21 30 12 27 12 27 22 31 22 31 9 26 9 26 10 27 10 27 21 32 21 32 22 33 22 33 19 34 19 34 20 35 20 35 17 34 17 34 18 35 18 19.064 -160.8531 -161.3741 18.7088 175.949 -5.3757 -3.6208 175.0546 -177.6612 4.0901 1.9081 -176.3406 179.5506 -0.0783 -0.5313 179.8399 -179.753 1.8975 0.328 -178.0215 2.7442 -176.6461 -175.9055 4.7042 -24.2129 95.2295 -147.3419 154.4722 -86.0854 31.3432 0.4408 178.5826 -179.9491 -1.8073 -29.9733 149.5233 150.3999 -30.1035 -0.1165 179.5949 179.304 -0.9847 179.9204 1.2805 0.526 -178.1139 -0.1406 179.0136 -178.3878 0.7663 -178.6622 2.0518 -0.513 -179.799 42.1137 -137.4139 -80.4444 100.028 168.3478 -11.1799 -1.5725 178.3536 178.7217 -1.3522 0.7032 -179.5421 -179.5931 0.1616 -0.055 179.2368 -179.1998 0.0921 -0.4036 179.9312 178.7335 -0.9316 0.7005 -179.2247 178.9646 -0.9606 -0.0359 -179.3189 178.329 -0.954 0.2359 -179.5802 178.8927 -0.9234 -0.113 179.9093 179.169 -0.8087 0.066 179.8044 -179.6839 0.0544 -0.232 -179.9508 179.4263 -0.2926 -0.5427 179.7176 179.2735 -0.4662 0.4969 -179.783 -179.5255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0293837665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.13879999999983 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,9,10,5,6,1,2,3,4,7,8,36,23/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:37C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3O1HHHHHHHHHHHHBrH/rB:s1;s1;s2;s3;s4;s3;s4s7;s5;s6;s1;s2;s9s11;s10s12;s5;s6;s9;s10;s15;s16;s17s19;s18s20;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485219 0.000000 1.407477 2.511178 0.000000 2.529730 1.416212 2.960324 0.000000 2.479668 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4.917941 0.000000 4.305213 2.823514 5.157095 2.444702 6.550134 1.417256 4.934498 3.820633 7.125085 0.000000 1.416594 2.518400 2.406378 3.761682 2.799307 4.954800 3.762438 4.199259 2.413596 5.159903 0.000000 2.509228 1.414700 3.743374 2.409704 4.926743 2.809582 4.229100 3.747292 5.142921 2.417155 2.938952 0.000000 2.418479 3.769671 2.786001 4.901968 2.436242 6.189631 4.270832 5.044586 1.413077 6.493035 1.359231 4.284879 0.000000 3.762074 2.414525 4.881466 2.782705 6.160819 2.438589 5.068706 4.262962 6.478354 1.412278 4.289615 1.359421 5.640499 0.000000 3.750801 4.979582 2.497646 5.263295 1.416462 6.652532 2.953167 4.395908 2.429599 7.592495 4.214776 6.196584 3.719600 7.361368 0.000000 5.004640 3.766048 5.270591 2.508023 6.665921 1.417164 4.396956 2.995751 7.626184 2.429314 6.237905 4.225449 7.406518 3.720297 7.343871 0.000000 4.234704 5.715448 3.739764 6.555900 2.445693 7.962704 4.971877 6.187015 1.412982 8.537123 3.707692 6.521398 2.465357 7.866571 2.782959 8.983118 0.000000 5.718140 4.236488 6.542273 3.742722 7.945169 2.450320 6.203182 4.993180 8.537450 1.413046 6.539111 3.706375 7.882238 2.459190 8.947870 2.787460 9.949184 0.000000 4.861970 6.197189 3.739232 6.588140 2.420783 7.990821 4.318248 5.747449 2.787188 8.885005 5.028011 7.334135 4.200143 8.560605 1.365651 8.705940 2.398356 10.257002 0.000000 6.215329 4.870638 6.588419 3.745765 7.996233 2.418891 5.747687 4.361525 8.912064 2.780515 7.370790 5.030234 8.600894 4.192553 8.696461 1.366078 10.286241 2.395856 10.059724 0.000000 5.065017 6.516130 4.236734 7.155547 2.812202 8.580313 5.175696 6.532581 2.414610 9.313920 4.828007 7.481251 3.710378 8.790753 2.410084 9.455763 1.364204 10.718614 1.407615 10.796096 0.000000 6.527589 5.071568 7.149358 4.243415 8.574254 2.815806 6.542814 5.211546 9.328252 2.412461 7.510102 4.829164 8.820200 3.704256 9.432390 2.414785 10.733835 1.363543 10.780304 1.407384 11.384152 0.000000 3.933434 3.527445 3.523604 2.389036 4.655084 2.992966 2.356056 1.206268 5.824363 4.381284 5.260874 4.751167 6.045263 5.078439 5.019538 2.912454 7.009942 5.349470 6.328898 4.209784 7.225648 5.286926 0.000000 2.167304 2.731468 3.384558 4.070369 3.879419 5.045198 4.624702 4.802889 3.386037 4.964646 1.080455 2.622791 2.106232 3.893289 5.294825 6.408059 4.570002 6.263891 6.077980 7.411638 5.778796 7.357686 5.846439 0.000000 2.718615 2.166785 4.052890 3.389537 5.012102 3.889435 4.839718 4.607074 4.937094 3.388435 2.611107 1.080184 3.875516 2.106994 6.361638 5.304775 6.234826 4.564893 7.367192 6.077790 7.318521 5.776066 5.666873 2.007695 0.000000 3.401405 4.638554 3.869190 5.848613 3.413759 7.072475 5.353267 6.084119 2.155840 7.237603 2.121117 4.924271 1.083459 6.254134 4.582537 8.337816 2.685681 8.591473 4.825278 9.486455 4.044643 9.608303 7.072780 2.425731 4.323096 0.000000 4.628273 3.397190 5.826682 3.866417 7.038794 3.414875 6.112334 5.346506 7.216200 2.153482 4.924131 2.119725 6.247716 1.083776 8.286050 4.580112 8.568147 2.672867 9.437638 4.812255 9.570178 4.031392 6.149605 4.337006 2.424357 6.724460 0.000000 4.118639 5.119489 2.748936 5.124641 2.171218 6.433068 2.616077 4.050082 3.416126 7.506005 4.870053 6.427331 4.601221 7.469111 1.081248 6.937450 3.863733 8.797582 2.112144 8.280464 3.383298 9.136847 4.513564 5.938062 6.751959 5.538674 8.451808 0.000000 5.139513 4.124639 5.128947 2.748223 6.448579 2.161041 4.028710 2.655817 7.541289 3.408636 6.463804 4.871461 7.512696 4.593591 6.943864 1.078283 8.835896 3.865630 8.297573 2.121006 9.166221 3.390864 2.216022 6.791106 5.939630 8.501652 5.529367 6.417002 0.000000 4.852538 6.309705 4.597599 7.280676 3.419316 8.655240 5.923091 7.054566 2.153712 9.101789 4.036537 6.942130 2.682164 8.301111 3.866488 9.755366 1.083568 10.504961 3.388271 11.026352 2.130524 11.376839 7.910215 4.710832 6.504476 2.445747 8.903655 4.947280 9.683313 0.000000 6.302913 4.848004 7.258770 4.597049 8.625800 3.423049 7.071252 5.937731 9.088363 2.153888 6.948594 4.028658 8.303604 2.672953 9.707034 3.870972 10.490229 1.083585 10.982198 3.387119 11.346082 2.131260 6.371242 6.523702 4.697580 8.913711 2.427702 9.633259 4.949180 10.962912 0.000000 5.826287 7.096698 4.616148 7.357447 3.400298 8.727645 4.947919 6.382508 3.869628 9.702896 6.086026 8.284325 5.282571 9.470015 2.121556 9.324014 3.373984 11.046739 1.082498 10.675258 2.158643 11.482638 6.836060 7.144155 8.372055 5.890469 10.376113 2.424267 8.820766 4.277687 11.816718 0.000000 7.118998 5.836668 7.361242 4.623623 8.739446 3.397691 6.375713 4.997283 9.738323 3.863187 8.327382 6.089054 9.518713 5.275179 9.321313 2.119315 11.085613 3.371361 10.683268 1.082695 11.508013 2.157351 4.624314 8.423036 7.144727 10.434689 5.877094 8.807954 2.435942 11.871439 4.276763 11.222834 0.000000 6.122477 7.582402 5.319112 8.237358 3.894512 9.662455 6.230480 7.596370 3.398956 10.386555 5.792356 8.512170 4.589874 9.833712 3.384033 10.531289 2.127190 11.792781 2.160695 11.874143 1.082382 12.466304 8.253394 6.690946 8.295890 4.741617 10.587182 4.265003 10.223003 2.462389 12.406877 2.481155 12.576640 0.000000 7.592951 6.128410 8.229947 5.325894 9.654651 3.898199 7.605828 6.268558 10.399779 3.397710 8.540854 5.792398 9.862937 4.583652 10.505093 3.388243 11.806968 2.127097 11.855210 2.161669 12.464234 1.082485 6.276710 8.335927 6.686189 10.625994 4.727266 10.189919 4.274484 12.437526 2.464497 12.547173 2.480841 13.546309 0.000000 3.671476 3.793762 2.876166 3.437337 3.629910 4.351505 1.980551 2.801703 4.868021 5.348979 4.898874 4.905729 5.380246 5.557600 3.731920 4.754548 5.887442 6.454045 4.962651 5.937188 5.931496 6.707242 3.525866 5.703599 5.494510 6.424394 6.513759 3.181125 4.423073 6.846167 7.289102 5.403416 6.483918 6.914992 7.693716 0.000000 3.332463 3.837998 2.157742 3.422178 2.712097 4.625688 1.084168 2.111600 4.084959 5.844113 4.506154 5.245713 4.794465 6.069379 2.664503 4.987252 5.042103 7.062713 3.960951 6.338871 4.999146 7.274074 2.440900 5.431461 5.846145 5.854314 7.127196 2.072905 4.415791 6.058877 7.980301 4.421979 6.839134 5.994410 8.317771 2.485599 0.000000 C22H13BrO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.13879999999983 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,9,10,5,6,1,2,3,4,7,8,36,23/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:37C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3O1HHHHHHHHHHHHBrH/rB:s1;s1;s2;s3;s4;s3;s4s7;s5;s6;s1;s2;s9s11;s10s12;s5;s6;s9;s10;s15;s16;s17s19;s18s20;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4250278 0.1387711 0.1155986 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= 936 936 936 936 936 MxSgAt= 37 MxSgA2= 37. 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= 939 939 939 939 939 MxSgAt= 37 MxSgA2= 37. 1 3.93745040e-01 1.33545467e+00 -3.40970751e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 35 1 0.015205311 -0.008920917 -0.000259511 -0.014162456 -0.008577524 0.001414844 -0.003790958 0.015437466 0.001158204 0.001962973 0.013683152 0.000194802 0.004092054 0.006911559 0.001385263 -0.004450103 0.006922047 -0.002235785 -0.001288218 -0.009585995 -0.006380753 -0.007719534 -0.023798308 0.012026068 -0.004263783 -0.007049318 -0.001408208 0.003908649 -0.006590521 0.001304534 0.009160773 -0.001285377 0.000611830 -0.008940410 -0.001453766 -0.001020623 -0.009658048 -0.001473675 -0.000516322 0.009556887 -0.001840362 0.000880469 0.009346991 0.001686357 0.000017984 -0.008442965 0.001411316 -0.000533305 0.003431126 -0.008262810 -0.001643788 -0.003499625 -0.008237815 0.001278379 -0.009235961 0.001710773 0.000346376 0.009027511 0.001656234 0.000376727 -0.007027781 0.006580285 0.001108029 0.007263779 0.006572711 -0.000858333 0.013902062 0.033290347 -0.017865509 0.006662597 -0.010197332 -0.001794753 -0.006602613 -0.010374253 0.001553671 -0.005850201 -0.010197472 -0.002084568 0.005817958 -0.010196934 0.002215139 0.006313524 0.010005602 0.002471834 -0.006324727 0.010146668 -0.002859845 -0.005368613 -0.010524752 -0.001967359 0.005197769 -0.010574548 0.002172764 -0.006461028 0.010049145 0.002042478 0.006583133 0.010115427 -0.001398938 -0.012177445 -0.000181292 -0.000114117 0.012167454 -0.000253053 0.000679557 0.001516582 0.002893261 0.014185946 -0.005852664 0.010503674 -0.004483181 0.033290347 0.007953547 (Enter /share/programs/G16_SLATER/g16/l716.exe) Closed 1 1 1 -3495.64920005491 -3495.64920759066 -0.000007535752 -3495.64920806818 -0.000000477516 -3495.64920810884 -0.000000040660 -3495.64920813477 -0.000000025933 -3495.64920813612 -0.000000001353 -3495.64920813647 -0.000000000349 -3495.64920813650 -0.000000000027 -3495.64920813651 -0.000000000009 -3495.64920814 9 3.487675091360e+03 -1.297813532725e+04 3.652335298612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4024661177 LenY= 4023736695 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 /share/programs/G16_SLATER/g16/l716.exe) PT272707.200S 2022-07-13T01:49:55.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C C C C C C C C C C C C C C C C C C O H H H H H H H H H H H H Br H 0.189323 0.131960 -0.027362 -0.033534 0.111792 0.109694 -0.050739 0.210147 0.119045 0.123785 -0.198221 -0.227631 -0.218474 -0.194308 -0.242247 -0.231050 -0.171425 -0.181466 -0.124530 -0.100791 -0.107820 -0.106401 -0.351257 0.117755 0.116270 0.117391 0.119408 0.140877 0.171454 0.120047 0.117626 0.128035 0.126870 0.127106 0.125263 -0.120968 0.164377 -0.00000 -483.12697 -62.67504 -56.46638 -56.46263 -56.46255 -19.25160 -10.39061 -10.35741 -10.32468 -10.32048 -10.31967 -10.31445 -10.31340 -10.31204 -10.31045 -10.30766 -10.30640 -10.30395 -10.30293 -10.30201 -10.30040 -10.30006 -10.29936 -10.29878 -10.29615 -10.29445 -10.29286 -10.28862 -8.81575 -6.63764 -6.62569 -6.62547 -2.74132 -2.73800 -2.73782 -2.72817 -2.72817 -1.16454 -1.01234 -0.99354 -0.96507 -0.93712 -0.93168 -0.89549 -0.88398 -0.87377 -0.84869 -0.84490 -0.82914 -0.80211 -0.75020 -0.74205 -0.72966 -0.71832 -0.70307 -0.69902 -0.64885 -0.63234 -0.62515 -0.61954 -0.60010 -0.58885 -0.56813 -0.56608 -0.56387 -0.55021 -0.53678 -0.52954 -0.52649 -0.52416 -0.51984 -0.51235 -0.50207 -0.50146 -0.49602 -0.49244 -0.47616 -0.46874 -0.45786 -0.45039 -0.43936 -0.43402 -0.43055 -0.42225 -0.41918 -0.39047 -0.38180 -0.36912 -0.36525 -0.35046 -0.34164 -0.32039 -0.30988 -0.29133 -0.03494 0.01004 0.01546 0.03236 0.05604 0.06653 0.08862 0.11639 0.11907 0.12335 0.12945 0.13567 0.14323 0.14736 0.15545 0.16534 0.17206 0.17357 0.17962 0.18405 0.18781 0.19620 0.20212 0.20473 0.21097 0.22055 0.23231 0.23302 0.23530 0.23954 0.24754 0.25059 0.25233 0.25862 0.26382 0.26512 0.27241 0.27749 0.28738 0.29042 0.29103 0.29745 0.29983 0.30313 0.30730 0.31182 0.31609 0.31707 0.32153 0.32646 0.32850 0.33597 0.33716 0.34375 0.34544 0.34799 0.35083 0.35583 0.35794 0.36193 0.36255 0.36869 0.37763 0.38009 0.38163 0.38969 0.39475 0.39687 0.40739 0.41005 0.41511 0.41756 0.41941 0.42513 0.42795 0.43098 0.43884 0.44083 0.44603 0.45287 0.46082 0.46250 0.46312 0.46481 0.46599 0.47270 0.47587 0.47685 0.48196 0.48657 0.48955 0.49136 0.49408 0.49690 0.50782 0.50839 0.51519 0.51844 0.53022 0.53821 0.54468 0.54698 0.55101 0.55538 0.55851 0.56048 0.56513 0.57022 0.57068 0.57816 0.58452 0.58829 0.59202 0.59736 0.60310 0.60638 0.61114 0.61632 0.62071 0.63015 0.63602 0.63984 0.64453 0.65825 0.66640 0.67152 0.67921 0.68282 0.69255 0.70017 0.70400 0.71731 0.72187 0.72416 0.73016 0.73509 0.74275 0.74683 0.75007 0.75702 0.76130 0.76599 0.77321 0.77572 0.77861 0.78090 0.78863 0.79127 0.79511 0.79885 0.80357 0.81191 0.81440 0.82036 0.82218 0.82755 0.83268 0.83438 0.83692 0.84221 0.85531 0.86152 0.86221 0.87475 0.87580 0.88375 0.89177 0.89731 0.90319 0.90758 0.91355 0.91983 0.92515 0.93132 0.93506 0.94309 0.94981 0.95202 0.95536 0.95818 0.96122 0.96680 0.97624 0.98030 0.99284 1.00004 1.00360 1.01120 1.02368 1.02776 1.03432 1.04339 1.05373 1.05956 1.06930 1.07108 1.08553 1.08703 1.10606 1.10741 1.11679 1.11878 1.12600 1.13090 1.14589 1.15035 1.15949 1.17120 1.17516 1.18639 1.19298 1.20388 1.20721 1.21254 1.21801 1.22886 1.23831 1.24614 1.25640 1.27121 1.27801 1.28486 1.28759 1.30056 1.30334 1.31543 1.31999 1.32521 1.32571 1.33146 1.33600 1.34240 1.34343 1.34647 1.35608 1.36002 1.36537 1.37291 1.38198 1.38733 1.39858 1.40162 1.41044 1.42447 1.42898 1.45088 1.45811 1.46091 1.46609 1.47871 1.48091 1.48587 1.48932 1.49426 1.50244 1.50551 1.51255 1.51743 1.52291 1.53288 1.53484 1.54374 1.54447 1.55872 1.56586 1.56815 1.57830 1.58860 1.59159 1.59675 1.60069 1.61212 1.62136 1.62637 1.62882 1.63181 1.63528 1.64238 1.64848 1.65020 1.65604 1.67114 1.67354 1.68507 1.68975 1.69140 1.70190 1.70954 1.70993 1.72362 1.73231 1.73454 1.73868 1.74376 1.75589 1.76020 1.76483 1.77135 1.77419 1.78010 1.78326 1.78721 1.79177 1.79835 1.80094 1.80799 1.80931 1.81281 1.81799 1.82536 1.83231 1.83826 1.84612 1.86683 1.87471 1.88451 1.88806 1.91156 1.92971 1.93606 1.94883 1.95371 1.95631 1.96704 1.97721 1.98883 2.00163 2.00838 2.01315 2.01926 2.02955 2.03844 2.05188 2.06127 2.06389 2.07540 2.07996 2.10491 2.11013 2.11714 2.12874 2.13568 2.14023 2.15117 2.16139 2.17196 2.18459 2.19646 2.20456 2.21302 2.22668 2.22903 2.24007 2.24578 2.25388 2.25682 2.26065 2.27009 2.28212 2.29039 2.29300 2.30209 2.30417 2.31484 2.32160 2.32789 2.33722 2.34572 2.34998 2.36671 2.36816 2.38095 2.38435 2.39861 2.41120 2.42746 2.43646 2.44547 2.46334 2.47241 2.48412 2.49176 2.50101 2.52669 2.53878 2.54640 2.56004 2.57201 2.57812 2.59675 2.60384 2.61238 2.62515 2.63164 2.64122 2.65216 2.65591 2.66096 2.67786 2.68079 2.68479 2.70088 2.70358 2.71084 2.72041 2.72333 2.72967 2.73474 2.74022 2.75007 2.75811 2.76264 2.77436 2.77930 2.78532 2.79086 2.79384 2.80192 2.81051 2.81551 2.82254 2.82672 2.82892 2.83128 2.84206 2.84822 2.85459 2.86785 2.87186 2.87506 2.88086 2.88771 2.89081 2.90080 2.90340 2.90758 2.91684 2.91875 2.92904 2.93928 2.94898 2.95518 2.96095 2.96586 2.96805 2.97322 2.98328 2.99041 2.99677 3.00091 3.00246 3.00685 3.01367 3.01990 3.03073 3.03552 3.04004 3.04558 3.05237 3.06073 3.06956 3.07616 3.07937 3.08436 3.09335 3.09913 3.10286 3.10591 3.10808 3.12177 3.12435 3.13057 3.14096 3.14679 3.15114 3.15715 3.16104 3.17214 3.17927 3.19292 3.19991 3.20792 3.21133 3.21785 3.22428 3.22706 3.23030 3.23793 3.24646 3.24966 3.25527 3.26582 3.26684 3.26975 3.27567 3.28020 3.29215 3.29828 3.30455 3.30797 3.31357 3.31571 3.32196 3.33150 3.34100 3.34634 3.35822 3.36451 3.37076 3.37615 3.37984 3.39121 3.39435 3.40018 3.40599 3.41120 3.41471 3.42135 3.42994 3.43086 3.43473 3.44132 3.45212 3.45814 3.46396 3.46611 3.47709 3.47838 3.48297 3.49740 3.49885 3.50406 3.50796 3.51584 3.52212 3.53836 3.53925 3.54863 3.55100 3.55691 3.56733 3.57343 3.58065 3.58853 3.59755 3.59923 3.61377 3.61571 3.62642 3.62969 3.63558 3.64372 3.64991 3.65803 3.66469 3.66841 3.67874 3.67988 3.69155 3.69332 3.70022 3.71048 3.71787 3.72426 3.72456 3.74341 3.74397 3.76486 3.76844 3.77414 3.79018 3.80265 3.81544 3.82240 3.85279 3.85501 3.87112 3.87659 3.88430 3.89768 3.91221 3.92392 3.93089 3.94177 3.94623 3.95446 3.97547 3.98669 3.99848 4.00855 4.02085 4.03484 4.04400 4.05115 4.06692 4.07036 4.07651 4.09002 4.10320 4.10942 4.12055 4.12435 4.13825 4.14495 4.16561 4.18010 4.19297 4.19815 4.20467 4.21351 4.22121 4.22607 4.23353 4.23693 4.25366 4.26503 4.26976 4.27195 4.28164 4.28725 4.29650 4.29955 4.30688 4.31540 4.31867 4.33507 4.35148 4.35529 4.36745 4.37882 4.38046 4.38570 4.40488 4.41170 4.41622 4.42773 4.43674 4.44204 4.44958 4.46211 4.47170 4.47707 4.50085 4.51106 4.53888 4.54913 4.55627 4.55978 4.57671 4.59592 4.59927 4.62411 4.64059 4.64470 4.66478 4.68042 4.68578 4.70705 4.71312 4.74772 4.76536 4.77042 4.78771 4.81138 4.84344 4.85142 4.86850 4.87768 4.88564 4.90626 4.92034 4.92566 4.94661 4.98182 5.00457 5.00956 5.02460 5.03911 5.05973 5.06692 5.08343 5.14915 5.15670 5.16905 5.19959 5.20850 5.24867 5.26391 5.28538 5.29535 5.31453 5.34818 5.35165 5.35654 5.37116 5.42307 5.42953 5.45646 5.53300 5.58557 5.59080 5.61155 5.68638 5.70231 5.70943 5.75472 5.81460 5.82116 5.83869 5.89776 5.93705 6.08164 6.25202 6.29491 6.50666 6.54358 6.71436 6.78492 6.95662 7.17264 7.21002 7.79384 22.02145 22.47698 22.66599 22.73111 22.75392 22.77956 22.80091 22.82627 22.83069 22.90413 22.98676 23.04102 23.06795 23.10490 23.13159 23.20762 23.24891 23.36451 23.42468 23.51030 23.88207 24.06351 44.07639 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C C C C C C C C C C C C C C C C C C O H H H H H H H H H H H H Br H 0.217810 0.140338 -0.061963 -0.049092 0.114450 0.123376 -0.009791 0.176851 0.135849 0.141090 -0.200186 -0.232719 -0.221558 -0.192538 -0.252909 -0.236432 -0.171661 -0.184623 -0.119836 -0.097070 -0.101403 -0.097613 -0.320555 0.112812 0.110668 0.110569 0.112309 0.134007 0.158727 0.113551 0.111477 0.122940 0.122056 0.122148 0.120485 -0.102890 0.151325 -0.00000 3.79795252e-01 1.18704194e+00 -4.00167452e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9653 3.0172 -1.0171 3.3271 -122.5470 -138.8489 -158.6163 -1.8107 5.0145 -3.5678 17.4571 1.1552 -18.6123 -1.8107 5.0145 -3.5678 10.7212 -37.9920 -47.4975 14.7620 -17.7035 -12.3926 2.3593 -24.5468 -25.9383 6.4766 -8037.0873 -2177.2858 -655.0767 7.2329 32.0892 -7.7974 26.0952 -18.3649 97.7095 -1756.4932 -1792.5366 -501.2272 -78.7215 23.7685 -29.6223 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3495.6492081 9.854E-9 1.992E-5 13.0543216,1.0920276,-14.1463492,-2.4283412,2.6918498,2.0194572 C01 [X(C22H13Br1O1)] 0.3864406 1.2501416 -0.0354491 -0.000018470 -0.000008321 0.000020087 0.000013955 0.000011187 -0.000047146 0.000030956 0.000002757 -0.000012711 -0.000051481 0.000003645 0.000015585 -0.000036322 -0.000030264 0.000005421 0.000057145 -0.000025129 0.000010438 -0.000038123 -0.000024326 0.000011357 0.000071005 0.000009679 0.000013512 0.000022374 0.000022439 -0.000004405 -0.000008798 0.000057497 -0.000015688 -0.000022991 -0.000008929 0.000018101 0.000050341 -0.000020337 0.000012789 0.000007677 0.000015926 0.000009497 -0.000034008 0.000000444 0.000000468 -0.000016485 0.000004770 -0.000023035 -0.000012197 -0.000020775 0.000005858 -0.000000485 0.000011048 0.000008449 -0.000002822 0.000012336 -0.000006469 0.000015064 -0.000023005 0.000002749 -0.000001213 -0.000025507 -0.000010474 0.000030107 -0.000009216 0.000000469 -0.000025302 0.000003397 0.000009101 -0.000010883 0.000013092 -0.000010667 -0.000009221 0.000006820 -0.000014680 -0.000001129 0.000007853 0.000009515 -0.000016908 -0.000010102 -0.000005715 0.000017882 -0.000008132 -0.000000189 0.000005955 -0.000000496 0.000006281 -0.000005105 0.000009136 -0.000005182 -0.000004523 -0.000016305 -0.000004549 0.000002021 -0.000014256 0.000004924 -0.000016768 0.000007301 0.000002084 0.000011574 0.000013685 0.000004448 -0.000016789 0.000003954 0.000000374 0.000017288 0.000006479 -0.000003513 0.000013895 0.000002896 0.000034276 -0.000017217 0.000018759 -0.000041362 360.13879999999983 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,9,10,5,6,1,2,3,4,7,8,36,23/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:37C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3O1HHHHHHHHHHHHBrH/rB:s1;s1;s2;s3;s4;s3;s4s7;s5;s6;s1;s2;s9s11;s10s12;s5;s6;s9;s10;s15;s16;s17s19;s18s20;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CALVANI AARTIGAS OPT ES64L-G16RevA.03 105 C1[X(C22H13BrO)] RwB97XD def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.13879999999983 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,9,10,5,6,1,2,3,4,7,8,36,23/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:37C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3O1HHHHHHHHHHHHBrH/rB:s1;s1;s2;s3;s4;s3;s4s7;s5;s6;s1;s2;s9s11;s10s12;s5;s6;s9;s10;s15;s16;s17s19;s18s20;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; OPT Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 1 1 1 1 1 1 1 1 1 1 1 1 79 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 78.9183361 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 3 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 24.5000000 1.0000000 (Enter /share/programs/G16_SLATER/g16/l101.exe) Structure from the checkpoint file: "/scratch/aartigas.104058/Gau-12340.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 11 4 12 5 7 6 8 9 15 10 16 8 36 37 23 13 17 14 18 13 24 14 25 26 27 19 28 20 29 21 30 22 31 21 32 22 33 34 35 1.4819 1.3787 1.4166 1.3843 1.4147 1.4251 1.4869 1.4288 1.4816 1.4161 1.4165 1.4173 1.4172 1.5169 1.9806 1.0842 1.2063 1.4131 1.413 1.4123 1.413 1.3592 1.0805 1.3594 1.0802 1.0835 1.0838 1.3657 1.0812 1.3661 1.0783 1.3642 1.0836 1.3635 1.0836 1.4076 1.0825 1.4074 1.0827 1.0824 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 1 1 4 1 1 5 2 2 6 3 3 9 4 4 10 3 3 3 8 8 36 4 4 7 5 5 13 6 6 14 1 1 13 2 2 14 9 9 11 10 10 12 5 5 19 6 6 20 9 9 21 10 10 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 11 11 4 12 12 5 7 7 6 8 8 9 15 15 10 16 16 8 36 37 36 37 37 7 23 23 13 17 17 14 18 18 13 24 24 14 25 25 11 26 26 12 27 27 19 28 28 20 29 29 21 30 30 22 31 31 21 32 32 22 33 33 19 34 34 20 35 35 120.5365 120.6385 118.8236 121.1278 120.0387 118.8335 121.1184 118.4606 120.4076 121.3297 116.8258 121.8434 118.8352 123.0353 118.1268 118.4053 123.5899 117.9797 114.0098 111.2934 113.1886 105.7002 107.3789 104.5681 115.4852 125.1414 119.3716 118.883 119.6468 121.4695 119.0462 119.9357 121.0126 121.1981 119.8383 118.9408 120.9915 119.9707 119.0176 121.0467 118.8392 120.114 121.3918 118.6644 119.94 120.9352 120.1552 118.8959 120.6954 119.3731 119.9277 120.7784 118.6432 120.578 120.642 118.6528 120.7044 120.6875 119.6846 119.6277 121.0672 119.4213 119.5115 119.8177 120.3534 119.8284 119.675 120.393 119.9313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3 3 11 11 2 2 11 11 2 2 3 3 1 1 12 12 1 1 4 4 1 1 7 7 1 1 1 5 5 5 2 2 8 8 2 2 6 6 3 3 15 15 3 3 9 9 4 4 16 16 4 4 10 10 3 3 36 36 37 37 5 5 17 17 5 5 13 13 6 6 18 18 6 6 14 14 1 1 24 24 2 2 25 25 5 5 28 28 6 6 29 29 9 9 30 30 10 10 31 31 15 15 32 32 16 16 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 2 3 3 3 3 11 11 11 11 4 4 4 4 12 12 12 12 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 8 8 8 8 8 8 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 4 12 4 12 5 7 5 7 13 24 13 24 6 8 6 8 14 25 14 25 9 15 9 15 8 36 37 8 36 37 10 16 10 16 7 23 7 23 13 17 13 17 19 28 19 28 14 18 14 18 20 29 20 29 4 23 4 23 4 23 11 26 11 26 21 30 21 30 12 27 12 27 22 31 22 31 9 26 9 26 10 27 10 27 21 32 21 32 22 33 22 33 19 34 19 34 20 35 20 35 17 34 17 34 18 35 18 35 19.064 -160.8531 -161.3741 18.7088 175.949 -5.3757 -3.6208 175.0546 -177.6612 4.0901 1.9081 -176.3406 179.5506 -0.0783 -0.5313 179.8399 -179.753 1.8975 0.328 -178.0215 2.7442 -176.6461 -175.9055 4.7042 -24.2129 95.2295 -147.3419 154.4722 -86.0854 31.3432 0.4408 178.5826 -179.9491 -1.8073 -29.9733 149.5233 150.3999 -30.1035 -0.1165 179.5949 179.304 -0.9847 179.9204 1.2805 0.526 -178.1139 -0.1406 179.0136 -178.3878 0.7663 -178.6622 2.0518 -0.513 -179.799 42.1137 -137.4139 -80.4444 100.028 168.3478 -11.1799 -1.5725 178.3536 178.7217 -1.3522 0.7032 -179.5421 -179.5931 0.1616 -0.055 179.2368 -179.1998 0.0921 -0.4036 179.9312 178.7335 -0.9316 0.7005 -179.2247 178.9646 -0.9606 -0.0359 -179.3189 178.329 -0.954 0.2359 -179.5802 178.8927 -0.9234 -0.113 179.9093 179.169 -0.8087 0.066 179.8044 -179.6839 0.0544 -0.232 -179.9508 179.4263 -0.2926 -0.5427 179.7176 179.2735 -0.4662 0.4969 -179.783 -179.5255 0.1947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00592 0.00742 0.01015 0.01227 0.01299 0.01446 0.01480 0.01664 0.01676 0.01768 0.01795 0.01868 0.01892 0.02045 0.02140 0.02187 0.02208 0.02321 0.02377 0.02408 0.02464 0.02471 0.02500 0.02543 0.02548 0.02573 0.02599 0.02782 0.02785 0.02819 0.02828 0.03345 0.03885 0.06571 0.08872 0.11141 0.11182 0.11418 0.11553 0.11818 0.11902 0.12077 0.12223 0.12417 0.12441 0.12542 0.12624 0.12728 0.15822 0.16796 0.17958 0.18188 0.18737 0.18954 0.19304 0.19433 0.19704 0.19917 0.20125 0.20346 0.20480 0.20507 0.21162 0.22081 0.22916 0.24253 0.25157 0.26977 0.28246 0.28741 0.29663 0.31949 0.33582 0.35583 0.35790 0.35831 0.36181 0.36195 0.36245 0.36301 0.36365 0.36401 0.36542 0.36712 0.36734 0.37257 0.37463 0.38011 0.39252 0.39889 0.40215 0.43017 0.44380 0.44762 0.45369 0.46785 0.47392 0.50395 0.50721 0.51541 0.52343 0.52451 0.53016 0.53066 0.86591 Angle between quadratic step and forces= 65.61 degrees. 1 2 0.00027220 0.00000007 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.80035 2.60532 2.67698 2.61599 2.67340 2.69307 2.80985 2.69999 2.79976 2.67606 2.67673 2.67823 2.67805 2.86653 3.74270 2.04878 2.27952 2.67033 2.67015 2.66882 2.67027 2.56857 2.04176 2.56893 2.04125 2.04744 2.04804 2.58071 2.04326 2.58151 2.03766 2.57797 2.04765 2.57672 2.04768 2.66001 2.04562 2.65957 2.04600 2.04541 2.04560 2.10376 2.10554 2.07386 2.11408 2.09507 2.07404 2.11392 2.06753 2.10151 2.11760 2.03899 2.12657 2.07407 2.14737 2.06170 2.06656 2.15705 2.05913 1.98985 1.94244 1.97551 1.84482 1.87412 1.82506 2.01560 2.18413 2.08343 2.07490 2.08823 2.12004 2.07775 2.09327 2.11207 2.11531 2.09157 2.07591 2.11170 2.09388 2.07725 2.11266 2.07414 2.09638 2.11869 2.07108 2.09335 2.11072 2.09710 2.07512 2.10653 2.08345 2.09313 2.10798 2.07071 2.10448 2.10560 2.07088 2.10669 2.10639 2.08889 2.08790 2.11302 2.08429 2.08587 2.09121 2.10056 2.09140 2.08872 2.10125 2.09320 0.33273 -2.80742 -2.81651 0.32653 3.07089 -0.09382 -0.06319 3.05528 -3.10077 0.07139 0.03330 -3.07772 3.13375 -0.00137 -0.00927 3.13880 -3.13728 0.03312 0.00572 -3.10706 0.04790 -3.08306 -3.07013 0.08210 -0.42259 1.66207 -2.57160 2.69605 -1.50247 0.54704 0.00769 3.11685 -3.14070 -0.03154 -0.52313 2.60967 2.62497 -0.52541 -0.00203 3.13452 3.12945 -0.01719 3.14020 0.02235 0.00918 -3.10867 -0.00245 3.12438 -3.11345 0.01338 -3.11824 0.03581 -0.00895 -3.13808 0.73502 -2.39833 -1.40402 1.74582 2.93822 -0.19513 -0.02744 3.11286 3.11928 -0.02360 0.01227 -3.13360 -3.13449 0.00282 -0.00096 3.12827 -3.12763 0.00161 -0.00704 3.14039 3.11949 -0.01626 0.01223 -3.12806 3.12352 -0.01677 -0.00063 -3.12971 3.11243 -0.01665 0.00412 -3.13426 3.12227 -0.01612 -0.00197 3.14001 3.12709 -0.01411 0.00115 3.13818 -3.13608 0.00095 -0.00405 -3.14073 3.13158 -0.00511 -0.00947 3.13666 3.12891 -0.00814 0.00867 -3.13780 -3.13331 0.00340 -0.00005 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00004 0.00000 0.00003 -0.00000 0.00004 0.00002 -0.00004 -0.00004 -0.00004 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00003 -0.00004 0.00001 -0.00004 0.00001 -0.00005 0.00004 -0.00005 -0.00005 -0.00005 0.00002 -0.00005 0.00003 -0.00007 0.00005 0.00002 0.00002 -0.00008 0.00005 0.00005 -0.00012 0.00007 -0.00000 -0.00001 0.00001 -0.00003 -0.00000 0.00003 -0.00018 0.00002 0.00007 0.00019 0.00014 -0.00024 -0.00003 -0.00010 0.00012 -0.00003 -0.00006 0.00008 -0.00003 -0.00008 0.00011 -0.00002 -0.00001 0.00004 -0.00003 0.00009 -0.00006 0.00000 0.00008 -0.00008 0.00001 0.00009 -0.00010 0.00003 0.00004 -0.00006 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00005 0.00003 0.00004 -0.00008 -0.00002 -0.00007 0.00009 -0.00003 -0.00002 0.00004 -0.00001 -0.00006 0.00007 0.00003 -0.00007 0.00004 0.00045 0.00009 0.00022 -0.00014 -0.00012 -0.00016 0.00011 0.00006 0.00011 -0.00026 -0.00012 -0.00048 0.00001 -0.00016 0.00037 0.00019 -0.00002 -0.00012 -0.00037 -0.00047 -0.00002 0.00004 0.00003 0.00009 -0.00034 -0.00020 -0.00045 -0.00039 -0.00025 -0.00049 -0.00012 -0.00018 0.00007 0.00001 -0.00040 -0.00023 -0.00057 -0.00041 -0.00007 -0.00007 -0.00013 -0.00013 0.00013 -0.00014 0.00019 -0.00008 -0.00014 -0.00002 -0.00008 0.00003 0.00005 -0.00001 -0.00001 -0.00007 0.00065 0.00049 0.00059 0.00044 0.00072 0.00057 0.00007 0.00023 0.00007 0.00023 0.00002 -0.00003 0.00002 -0.00003 0.00014 0.00015 0.00002 0.00003 0.00000 -0.00007 0.00012 0.00005 0.00003 -0.00014 0.00039 0.00023 0.00012 0.00011 0.00022 0.00021 -0.00014 -0.00011 0.00012 0.00016 -0.00006 0.00010 0.00001 0.00016 0.00003 0.00000 0.00008 0.00005 -0.00006 0.00005 0.00001 0.00012 0.00003 0.00006 -0.00001 0.00002 0.00009 -0.00002 -0.00006 -0.00017 -0.00010 0.00000 -0.00006 -0.00000 -0.00012 -0.00011 0.00003 -0.00017 0.00003 0.00009 -0.00002 0.00013 0.00005 -0.00018 -0.00021 -0.00012 -0.00001 0.00003 -0.00000 -0.00005 0.00002 0.00003 0.00001 0.00008 0.00001 -0.00005 -0.00004 0.00001 -0.00001 -0.00003 -0.00002 0.00003 -0.00004 0.00001 -0.00004 0.00001 -0.00005 0.00004 -0.00005 -0.00005 -0.00005 0.00002 -0.00005 0.00003 -0.00007 0.00005 0.00002 0.00002 -0.00008 0.00005 0.00005 -0.00012 0.00007 -0.00000 -0.00001 0.00001 -0.00003 -0.00000 0.00003 -0.00018 0.00002 0.00007 0.00019 0.00014 -0.00024 -0.00003 -0.00010 0.00012 -0.00003 -0.00006 0.00008 -0.00003 -0.00008 0.00011 -0.00002 -0.00001 0.00004 -0.00003 0.00009 -0.00006 0.00000 0.00008 -0.00008 0.00001 0.00009 -0.00010 0.00003 0.00004 -0.00006 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00005 0.00003 0.00004 -0.00008 -0.00002 -0.00007 0.00009 -0.00003 -0.00002 0.00004 -0.00001 -0.00006 0.00007 0.00003 -0.00007 0.00004 0.00045 0.00009 0.00022 -0.00014 -0.00012 -0.00016 0.00011 0.00006 0.00011 -0.00026 -0.00012 -0.00048 0.00001 -0.00016 0.00037 0.00019 -0.00002 -0.00012 -0.00037 -0.00047 -0.00002 0.00004 0.00003 0.00009 -0.00034 -0.00020 -0.00045 -0.00039 -0.00025 -0.00049 -0.00012 -0.00018 0.00007 0.00001 -0.00040 -0.00023 -0.00057 -0.00041 -0.00007 -0.00007 -0.00013 -0.00013 0.00013 -0.00014 0.00019 -0.00008 -0.00014 -0.00002 -0.00008 0.00003 0.00005 -0.00001 -0.00001 -0.00007 0.00065 0.00049 0.00059 0.00044 0.00072 0.00057 0.00007 0.00023 0.00007 0.00023 0.00002 -0.00003 0.00002 -0.00003 0.00014 0.00015 0.00002 0.00003 0.00000 -0.00007 0.00012 0.00005 0.00003 -0.00014 0.00039 0.00023 0.00012 0.00011 0.00022 0.00021 -0.00014 -0.00011 0.00012 0.00016 -0.00006 0.00010 0.00001 0.00016 0.00003 0.00000 0.00008 0.00005 -0.00006 0.00005 0.00001 0.00012 0.00003 0.00006 -0.00001 0.00002 0.00009 -0.00002 -0.00006 -0.00017 2.80025 2.60533 2.67691 2.61599 2.67328 2.69296 2.80988 2.69983 2.79979 2.67615 2.67671 2.67836 2.67810 2.86636 3.74249 2.04866 2.27950 2.67036 2.67014 2.66877 2.67029 2.56860 2.04178 2.56901 2.04126 2.04739 2.04800 2.58072 2.04325 2.58148 2.03764 2.57800 2.04760 2.57673 2.04764 2.66002 2.04558 2.65961 2.04595 2.04536 2.04555 2.10378 2.10549 2.07389 2.11401 2.09512 2.07405 2.11394 2.06745 2.10156 2.11766 2.03888 2.12663 2.07406 2.14736 2.06171 2.06654 2.15705 2.05916 1.98967 1.94246 1.97559 1.84501 1.87425 1.82482 2.01557 2.18403 2.08355 2.07487 2.08817 2.12013 2.07772 2.09319 2.11218 2.11529 2.09156 2.07595 2.11168 2.09398 2.07718 2.11267 2.07422 2.09630 2.11870 2.07117 2.09325 2.11075 2.09714 2.07507 2.10654 2.08343 2.09314 2.10802 2.07073 2.10443 2.10563 2.07092 2.10661 2.10637 2.08882 2.08798 2.11300 2.08428 2.08591 2.09121 2.10050 2.09147 2.08876 2.10119 2.09323 0.33318 -2.80733 -2.81629 0.32639 3.07077 -0.09399 -0.06309 3.05534 -3.10066 0.07113 0.03319 -3.07821 3.13376 -0.00153 -0.00891 3.13899 -3.13730 0.03300 0.00535 -3.10753 0.04788 -3.08301 -3.07010 0.08220 -0.42294 1.66187 -2.57205 2.69566 -1.50272 0.54655 0.00758 3.11668 -3.14064 -0.03154 -0.52353 2.60944 2.62440 -0.52581 -0.00210 3.13445 3.12931 -0.01732 3.14033 0.02221 0.00937 -3.10875 -0.00259 3.12435 -3.11354 0.01341 -3.11819 0.03580 -0.00896 -3.13815 0.73567 -2.39784 -1.40343 1.74625 2.93895 -0.19456 -0.02738 3.11309 3.11935 -0.02337 0.01229 -3.13363 -3.13447 0.00279 -0.00082 3.12842 -3.12760 0.00164 -0.00704 3.14032 3.11961 -0.01621 0.01225 -3.12820 3.12391 -0.01654 -0.00051 -3.12960 3.11265 -0.01644 0.00397 -3.13437 3.12239 -0.01596 -0.00203 3.14011 3.12710 -0.01395 0.00119 3.13818 -3.13600 0.00100 -0.00411 -3.14069 3.13159 -0.00499 -0.00944 3.13672 3.12891 -0.00811 0.00877 -3.13782 -3.13338 0.00322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.001533 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.277628e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 2 3 11 4 12 5 7 6 8 9 15 10 16 8 36 37 23 13 17 14 18 13 24 14 25 26 27 19 28 20 29 21 30 22 31 21 32 22 33 34 35 1.4819 1.3787 1.4166 1.3843 1.4147 1.4251 1.4869 1.4288 1.4816 1.4161 1.4165 1.4173 1.4172 1.5169 1.9806 1.0842 1.2063 1.4131 1.413 1.4123 1.413 1.3592 1.0805 1.3594 1.0802 1.0835 1.0838 1.3657 1.0812 1.3661 1.0783 1.3642 1.0836 1.3635 1.0836 1.4076 1.0825 1.4074 1.0827 1.0824 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 3 1 1 4 1 1 5 2 2 6 3 3 9 4 4 10 3 3 3 8 8 36 4 4 7 5 5 13 6 6 14 1 1 13 2 2 14 9 9 11 10 10 12 5 5 19 6 6 20 9 9 21 10 10 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 11 11 4 12 12 5 7 7 6 8 8 9 15 15 10 16 16 8 36 37 36 37 37 7 23 23 13 17 17 14 18 18 13 24 24 14 25 25 11 26 26 12 27 27 19 28 28 20 29 29 21 30 30 22 31 31 21 32 32 22 33 33 19 34 34 20 35 35 120.5365 120.6385 118.8236 121.1278 120.0387 118.8335 121.1184 118.4606 120.4076 121.3297 116.8258 121.8434 118.8352 123.0353 118.1268 118.4053 123.5899 117.9797 114.0098 111.2934 113.1886 105.7002 107.3789 104.5681 115.4852 125.1414 119.3716 118.883 119.6468 121.4695 119.0462 119.9357 121.0126 121.1981 119.8383 118.9408 120.9915 119.9707 119.0176 121.0467 118.8392 120.114 121.3918 118.6644 119.94 120.9352 120.1552 118.8959 120.6954 119.3731 119.9277 120.7784 118.6432 120.578 120.642 118.6528 120.7044 120.6875 119.6846 119.6277 121.0672 119.4213 119.5115 119.8177 120.3534 119.8284 119.675 120.393 119.9313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3 3 11 11 2 2 11 11 2 2 3 3 1 1 12 12 1 1 4 4 1 1 7 7 1 1 1 5 5 5 2 2 8 8 2 2 6 6 3 3 15 15 3 3 9 9 4 4 16 16 4 4 10 10 3 3 36 36 37 37 5 5 17 17 5 5 13 13 6 6 18 18 6 6 14 14 1 1 24 24 2 2 25 25 5 5 28 28 6 6 29 29 9 9 30 30 10 10 31 31 15 15 32 32 16 16 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 2 3 3 3 3 11 11 11 11 4 4 4 4 12 12 12 12 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 8 8 8 8 8 8 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 4 12 4 12 5 7 5 7 13 24 13 24 6 8 6 8 14 25 14 25 9 15 9 15 8 36 37 8 36 37 10 16 10 16 7 23 7 23 13 17 13 17 19 28 19 28 14 18 14 18 20 29 20 29 4 23 4 23 4 23 11 26 11 26 21 30 21 30 12 27 12 27 22 31 22 31 9 26 9 26 10 27 10 27 21 32 21 32 22 33 22 33 19 34 19 34 20 35 20 35 17 34 17 34 18 35 18 19.064 -160.8531 -161.3741 18.7088 175.949 -5.3757 -3.6208 175.0546 -177.6612 4.0901 1.9081 -176.3406 179.5506 -0.0783 -0.5313 179.8399 -179.753 1.8975 0.328 -178.0215 2.7442 -176.6461 -175.9055 4.7042 -24.2129 95.2295 -147.3419 154.4722 -86.0854 31.3432 0.4408 178.5826 -179.9491 -1.8073 -29.9733 149.5233 150.3999 -30.1035 -0.1165 179.5949 179.304 -0.9847 179.9204 1.2805 0.526 -178.1139 -0.1406 179.0136 -178.3878 0.7663 -178.6622 2.0518 -0.513 -179.799 42.1137 -137.4139 -80.4444 100.028 168.3478 -11.1799 -1.5725 178.3536 178.7217 -1.3522 0.7032 -179.5421 -179.5931 0.1616 -0.055 179.2368 -179.1998 0.0921 -0.4036 179.9312 178.7335 -0.9316 0.7005 -179.2247 178.9646 -0.9606 -0.0359 -179.3189 178.329 -0.954 0.2359 -179.5802 178.8927 -0.9234 -0.113 179.9093 179.169 -0.8087 0.066 179.8044 -179.6839 0.0544 -0.232 -179.9508 179.4263 -0.2926 -0.5427 179.7176 179.2735 -0.4662 0.4969 -179.783 -179.5255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 961 A 839 A 839 1391 961 94 94 2342.5055827562 37 37 37 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 -0.0298536188 0.000000 1.481883 0.000000 1.378677 2.484515 0.000000 2.496654 1.384325 2.924507 0.000000 2.441827 3.801353 1.425113 4.347053 0.000000 3.816539 2.452470 4.345473 1.428775 5.770057 0.000000 2.462824 2.842947 1.486911 2.535754 2.527236 3.818284 0.000000 2.819494 2.441827 2.519404 1.481567 3.806243 2.543641 1.516904 0.000000 2.821841 4.302886 2.446007 5.171136 1.416108 6.567513 3.813197 4.917941 0.000000 4.305213 2.823514 5.157095 2.444702 6.550134 1.417256 4.934498 3.820633 7.125085 0.000000 1.416594 2.518400 2.406378 3.761682 2.799307 4.954800 3.762438 4.199259 2.413596 5.159903 0.000000 2.509228 1.414700 3.743374 2.409704 4.926743 2.809582 4.229100 3.747292 5.142921 2.417155 2.938952 0.000000 2.418479 3.769671 2.786001 4.901968 2.436242 6.189631 4.270832 5.044586 1.413077 6.493035 1.359231 4.284879 0.000000 3.762074 2.414525 4.881466 2.782705 6.160819 2.438589 5.068706 4.262962 6.478354 1.412278 4.289615 1.359421 5.640499 0.000000 3.750801 4.979582 2.497646 5.263295 1.416462 6.652532 2.953167 4.395908 2.429599 7.592495 4.214776 6.196584 3.719600 7.361368 0.000000 5.004640 3.766048 5.270591 2.508023 6.665921 1.417164 4.396956 2.995751 7.626184 2.429314 6.237905 4.225449 7.406518 3.720297 7.343871 0.000000 4.234704 5.715448 3.739764 6.555900 2.445693 7.962704 4.971877 6.187015 1.412982 8.537123 3.707692 6.521398 2.465357 7.866571 2.782959 8.983118 0.000000 5.718140 4.236488 6.542273 3.742722 7.945169 2.450320 6.203182 4.993180 8.537450 1.413046 6.539111 3.706375 7.882238 2.459190 8.947870 2.787460 9.949184 0.000000 4.861970 6.197189 3.739232 6.588140 2.420783 7.990821 4.318248 5.747449 2.787188 8.885005 5.028011 7.334135 4.200143 8.560605 1.365651 8.705940 2.398356 10.257002 0.000000 6.215329 4.870638 6.588419 3.745765 7.996233 2.418891 5.747687 4.361525 8.912064 2.780515 7.370790 5.030234 8.600894 4.192553 8.696461 1.366078 10.286241 2.395856 10.059724 0.000000 5.065017 6.516130 4.236734 7.155547 2.812202 8.580313 5.175696 6.532581 2.414610 9.313920 4.828007 7.481251 3.710378 8.790753 2.410084 9.455763 1.364204 10.718614 1.407615 10.796096 0.000000 6.527589 5.071568 7.149358 4.243415 8.574254 2.815806 6.542814 5.211546 9.328252 2.412461 7.510102 4.829164 8.820200 3.704256 9.432390 2.414785 10.733835 1.363543 10.780304 1.407384 11.384152 0.000000 3.933434 3.527445 3.523604 2.389036 4.655084 2.992966 2.356056 1.206268 5.824363 4.381284 5.260874 4.751167 6.045263 5.078439 5.019538 2.912454 7.009942 5.349470 6.328898 4.209784 7.225648 5.286926 0.000000 2.167304 2.731468 3.384558 4.070369 3.879419 5.045198 4.624702 4.802889 3.386037 4.964646 1.080455 2.622791 2.106232 3.893289 5.294825 6.408059 4.570002 6.263891 6.077980 7.411638 5.778796 7.357686 5.846439 0.000000 2.718615 2.166785 4.052890 3.389537 5.012102 3.889435 4.839718 4.607074 4.937094 3.388435 2.611107 1.080184 3.875516 2.106994 6.361638 5.304775 6.234826 4.564893 7.367192 6.077790 7.318521 5.776066 5.666873 2.007695 0.000000 3.401405 4.638554 3.869190 5.848613 3.413759 7.072475 5.353267 6.084119 2.155840 7.237603 2.121117 4.924271 1.083459 6.254134 4.582537 8.337816 2.685681 8.591473 4.825278 9.486455 4.044643 9.608303 7.072780 2.425731 4.323096 0.000000 4.628273 3.397190 5.826682 3.866417 7.038794 3.414875 6.112334 5.346506 7.216200 2.153482 4.924131 2.119725 6.247716 1.083776 8.286050 4.580112 8.568147 2.672867 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7.980301 4.421979 6.839134 5.994410 8.317771 2.485599 0.000000 C22H13BrO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.13879999999983 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,13,14,11,12,9,10,5,6,1,2,3,4,7,8,36,23/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:37C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3O1HHHHHHHHHHHHBrH/rB:s1;s1;s2;s3;s4;s3;s4s7;s5;s6;s1;s2;s9s11;s10s12;s5;s6;s9;s10;s15;s16;s17s19;s18s20;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4250278 0.1387711 0.1155986 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= 939 939 939 939 939 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -3495.64920813653 -3495.64920814 1 3.487675093221e+03 -1.297813534097e+04 3.652335310479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4026531840 LenX= 4024661177 LenY= 4023736695 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11258 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4026531840 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.00D-14 1.00D-09 XBig12= 2.50D+02 7.93D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.00D-14 1.00D-09 XBig12= 2.08D+01 4.42D-01. 111 vectors produced by pass 2 Test12= 7.00D-14 1.00D-09 XBig12= 6.97D-01 1.64D-01. 111 vectors produced by pass 3 Test12= 7.00D-14 1.00D-09 XBig12= 1.20D-02 1.47D-02. 111 vectors produced by pass 4 Test12= 7.00D-14 1.00D-09 XBig12= 2.00D-04 1.23D-03. 111 vectors produced by pass 5 Test12= 7.00D-14 1.00D-09 XBig12= 1.95D-06 1.12D-04. 111 vectors produced by pass 6 Test12= 7.00D-14 1.00D-09 XBig12= 1.56D-08 8.01D-06. 69 vectors produced by pass 7 Test12= 7.00D-14 1.00D-09 XBig12= 1.16D-10 5.85D-07. 6 vectors produced by pass 8 Test12= 7.00D-14 1.00D-09 XBig12= 8.79D-13 5.92D-08. 3 vectors produced by pass 9 Test12= 7.00D-14 1.00D-09 XBig12= 1.56D-13 2.67D-08. 2 vectors produced by pass 10 Test12= 7.00D-14 1.00D-09 XBig12= 2.51D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 857 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 441.866 3.969 267.992 4.850 -24.335 159.792 420.390 4.542 347.068 4.488 -38.529 221.749 (Enter /share/programs/G16_SLATER/g16/l716.exe) PT345155.700S 2022-07-13T07:49:56.000 -483.12697 -62.67504 -56.46638 -56.46263 -56.46255 -19.25160 -10.39061 -10.35741 -10.32468 -10.32048 -10.31967 -10.31445 -10.31340 -10.31204 -10.31045 -10.30766 -10.30640 -10.30395 -10.30293 -10.30201 -10.30040 -10.30006 -10.29936 -10.29878 -10.29614 -10.29445 -10.29286 -10.28862 -8.81575 -6.63764 -6.62569 -6.62547 -2.74132 -2.73800 -2.73782 -2.72817 -2.72817 -1.16454 -1.01234 -0.99354 -0.96507 -0.93712 -0.93168 -0.89549 -0.88398 -0.87377 -0.84869 -0.84490 -0.82914 -0.80211 -0.75020 -0.74205 -0.72966 -0.71832 -0.70307 -0.69902 -0.64885 -0.63234 -0.62515 -0.61954 -0.60010 -0.58885 -0.56813 -0.56608 -0.56387 -0.55021 -0.53678 -0.52954 -0.52649 -0.52416 -0.51984 -0.51235 -0.50207 -0.50146 -0.49602 -0.49244 -0.47616 -0.46874 -0.45786 -0.45039 -0.43936 -0.43402 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3.23030 3.23793 3.24646 3.24966 3.25527 3.26582 3.26684 3.26975 3.27567 3.28020 3.29215 3.29828 3.30455 3.30797 3.31357 3.31571 3.32196 3.33150 3.34101 3.34634 3.35822 3.36451 3.37076 3.37615 3.37984 3.39121 3.39435 3.40018 3.40599 3.41120 3.41471 3.42135 3.42994 3.43086 3.43473 3.44132 3.45212 3.45814 3.46396 3.46611 3.47709 3.47838 3.48297 3.49740 3.49885 3.50406 3.50796 3.51584 3.52213 3.53836 3.53925 3.54863 3.55100 3.55691 3.56733 3.57343 3.58065 3.58853 3.59755 3.59923 3.61377 3.61571 3.62642 3.62969 3.63558 3.64372 3.64991 3.65803 3.66469 3.66841 3.67874 3.67988 3.69155 3.69332 3.70022 3.71048 3.71787 3.72426 3.72456 3.74341 3.74397 3.76486 3.76844 3.77414 3.79018 3.80265 3.81544 3.82240 3.85279 3.85501 3.87112 3.87659 3.88430 3.89768 3.91221 3.92392 3.93089 3.94177 3.94623 3.95446 3.97547 3.98669 3.99848 4.00855 4.02085 4.03484 4.04401 4.05115 4.06692 4.07036 4.07651 4.09002 4.10320 4.10942 4.12055 4.12435 4.13825 4.14495 4.16561 4.18010 4.19297 4.19815 4.20467 4.21351 4.22121 4.22607 4.23353 4.23693 4.25366 4.26503 4.26976 4.27195 4.28164 4.28725 4.29650 4.29955 4.30688 4.31540 4.31867 4.33507 4.35148 4.35529 4.36745 4.37882 4.38046 4.38570 4.40488 4.41170 4.41622 4.42773 4.43674 4.44204 4.44958 4.46211 4.47170 4.47707 4.50085 4.51106 4.53888 4.54913 4.55627 4.55978 4.57671 4.59592 4.59927 4.62411 4.64059 4.64470 4.66478 4.68042 4.68578 4.70705 4.71312 4.74772 4.76536 4.77042 4.78771 4.81138 4.84344 4.85142 4.86850 4.87768 4.88564 4.90626 4.92034 4.92566 4.94661 4.98182 5.00457 5.00956 5.02460 5.03911 5.05973 5.06692 5.08343 5.14915 5.15670 5.16905 5.19959 5.20850 5.24867 5.26391 5.28538 5.29535 5.31453 5.34818 5.35165 5.35654 5.37116 5.42307 5.42953 5.45646 5.53300 5.58557 5.59080 5.61155 5.68638 5.70231 5.70943 5.75472 5.81460 5.82116 5.83869 5.89776 5.93705 6.08164 6.25202 6.29491 6.50666 6.54358 6.71436 6.78492 6.95662 7.17264 7.21002 7.79384 22.02145 22.47698 22.66599 22.73111 22.75392 22.77956 22.80091 22.82627 22.83069 22.90413 22.98676 23.04102 23.06795 23.10490 23.13159 23.20762 23.24891 23.36451 23.42468 23.51030 23.88207 24.06351 44.07639 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C C C C C C C C C C C C C C C C C C C C O H H H H H H H H H H H H Br H 0.217809 0.140338 -0.061962 -0.049091 0.114451 0.123376 -0.009791 0.176851 0.135849 0.141090 -0.200186 -0.232719 -0.221558 -0.192538 -0.252909 -0.236432 -0.171662 -0.184623 -0.119836 -0.097070 -0.101404 -0.097613 -0.320556 0.112812 0.110668 0.110569 0.112309 0.134007 0.158727 0.113551 0.111477 0.122940 0.122056 0.122148 0.120485 -0.102890 0.151325 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 36 C C C C C C C C C C C C C C C C C C C C C C O Br 0.217809 0.140338 -0.061962 -0.049091 0.114451 0.123376 0.141534 0.176851 0.135849 0.141090 -0.087374 -0.122051 -0.110989 -0.080229 -0.118902 -0.077704 -0.058110 -0.073146 0.003104 0.024986 0.020745 0.022872 -0.320556 -0.102890 0.00000 3.79793975e-01 1.18703987e+00 -4.00166061e-01 4.41866029e+02 3.96937479e+00 2.67991773e+02 4.85034199e+00 -2.43347804e+01 1.59791925e+02 0.0012 0.0087 0.0093 1.3752 3.0460 4.8240 33.0113 42.6585 61.6563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0104 42.6583 61.6555 71.3492 109.0990 117.1563 143.2675 162.0081 198.8114 207.4480 247.7006 265.5690 267.8053 344.6790 363.8822 398.1632 421.0267 437.3663 468.0662 485.8214 510.7424 519.0679 525.4343 534.8502 551.2609 566.8676 573.2691 600.7820 631.9144 655.4105 680.5380 707.8663 708.8095 727.0593 768.2975 779.0832 785.0578 802.1559 829.2247 840.9190 841.8925 848.8594 872.5558 881.0431 902.6735 904.3393 910.0576 923.2201 985.0851 990.1758 999.0693 1003.3493 1009.3007 1018.7285 1032.9687 1059.8196 1065.6299 1084.4188 1155.7987 1165.6301 1180.9320 1183.4094 1190.6350 1204.8404 1207.1787 1220.9982 1246.7682 1251.5220 1258.7878 1278.7128 1291.4247 1319.2685 1327.0109 1385.2161 1395.2946 1417.1870 1423.4067 1433.7486 1436.7946 1477.9362 1486.7750 1509.4458 1528.2756 1569.3179 1574.3895 1629.3225 1653.6873 1671.4660 1676.4713 1700.2617 1708.0482 1806.0776 3178.1037 3190.9339 3192.1302 3194.2926 3196.5815 3203.0137 3203.4674 3218.0411 3218.7048 3225.9437 3229.4165 3238.4189 3261.8328 6.1955 9.8611 4.8269 7.3093 8.3838 4.8896 7.5617 5.3441 4.6082 4.6516 5.8744 6.7008 6.0868 6.6771 5.6714 5.1047 3.5045 3.6181 4.6669 4.6981 4.9896 5.4588 5.0466 5.7072 4.3021 3.6912 5.1833 5.5820 5.1039 6.2798 4.9157 3.5380 3.6195 5.7032 1.3150 1.8630 2.4894 5.1202 2.6198 1.8956 2.9328 1.9383 4.9100 2.9290 3.2350 2.1537 2.0828 5.8252 1.3363 1.3287 1.3538 1.3577 1.3049 1.3126 4.7512 2.7700 2.2351 3.0756 2.4583 1.9785 1.2953 1.2587 1.2034 1.4181 1.4475 1.3420 1.9179 1.9354 2.5872 1.7770 1.7981 1.9918 1.7908 3.3790 4.8922 3.8895 6.1117 2.9548 3.5731 2.5608 2.4563 2.5082 2.5641 3.4575 3.6973 7.8423 8.4255 6.1474 5.8274 6.1486 6.6266 12.0336 1.0870 1.0873 1.0872 1.0891 1.0895 1.0910 1.0896 1.0946 1.0969 1.0947 1.0955 1.0914 1.0929 0.0040 0.0106 0.0108 0.0219 0.0588 0.0395 0.0914 0.0826 0.1073 0.1179 0.2124 0.2784 0.2572 0.4674 0.4424 0.4768 0.3660 0.4078 0.6024 0.6533 0.7669 0.8665 0.8209 0.9619 0.7703 0.6988 1.0036 1.1871 1.2008 1.5894 1.3413 1.0445 1.0714 1.7763 0.4573 0.6662 0.9040 1.9411 1.0614 0.7898 1.2247 0.8229 2.2025 1.3396 1.5530 1.0377 1.0163 2.9253 0.7640 0.7676 0.7962 0.8053 0.7832 0.8026 2.9870 1.8331 1.4954 2.1310 1.9348 1.5838 1.0643 1.0386 1.0051 1.2129 1.2428 1.1787 1.7565 1.7860 2.4154 1.7119 1.7668 2.0425 1.8580 3.8201 5.6116 4.6025 7.2958 3.5787 4.3459 3.2956 3.1990 3.3671 3.5284 5.0168 5.3996 12.2661 13.5755 10.1190 9.6498 10.4727 11.3905 23.1269 6.4686 6.5225 6.5273 6.5472 6.5594 6.5950 6.5879 6.6787 6.6954 6.7119 6.7314 6.7438 6.8510 0.4573 0.6109 0.2509 0.0555 1.9051 0.3652 0.4690 1.0291 1.5736 0.3033 0.9235 2.1475 0.6007 0.9637 0.3503 0.3656 0.3459 4.1548 9.4545 7.9251 3.6830 10.1913 13.9462 2.0560 6.3412 2.0364 10.2818 9.3956 19.9877 7.3127 2.1194 2.4965 5.6583 4.5425 40.8012 7.9387 2.0057 5.5136 12.5645 20.1286 20.9320 51.7107 5.3838 0.7784 1.6186 2.3625 1.8745 1.5643 0.3432 0.1733 0.4876 1.0314 0.1945 0.1453 0.4995 2.1032 2.7756 16.2513 23.4968 1.2674 5.4336 6.3189 7.6579 1.5399 3.4436 3.2173 4.8940 43.8789 25.6028 13.1008 1.4174 3.1956 4.2866 2.6864 20.8510 12.1988 9.3293 1.0454 0.6251 10.3162 6.3251 0.4231 0.7403 13.8212 53.1607 2.0926 8.4387 23.4421 7.4995 4.0027 12.5299 223.3241 0.4216 0.3412 1.0771 6.9748 7.6204 12.5916 7.8027 20.1600 18.8516 0.6647 7.0123 11.4570 5.5170 0.01 0.04 0.11 0.01 0.05 0.11 -0.00 0.03 0.06 0.00 0.03 0.05 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0.606 1.942 3.285 6 0.608 1.935 3.147 7 0.616 1.910 2.760 8 0.622 1.889 2.526 9 0.637 1.842 2.144 10 0.641 1.829 2.066 11 0.661 1.767 1.747 12 0.671 1.736 1.625 13 0.673 1.732 1.610 14 0.723 1.586 1.190 15 0.737 1.547 1.105 16 0.764 1.474 0.969 17 0.784 1.425 0.888 18 0.798 1.389 0.835 19 0.825 1.321 0.743 20 0.842 1.281 0.695 21 0.866 1.226 0.632 22 0.874 1.208 0.612 23 0.880 1.194 0.597 24 0.890 1.173 0.576 25 0.907 1.137 0.542 26 0.923 1.103 0.510 27 0.930 1.089 0.498 28 0.959 1.030 0.448 0.196570e+22 21.293517 49.030135 0.663115e+06 5.821589 13.404704 0.100000e+01 0.000000 0.000000 0.282029e+09 8.450295 19.457522 0.105107e+08 7.021634 16.167909 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9653 3.0172 -1.0171 3.3271 -122.5471 -138.8490 -158.6163 -1.8107 5.0145 -3.5678 17.4571 1.1552 -18.6122 -1.8107 5.0145 -3.5678 10.7211 -37.9921 -47.4975 14.7620 -17.7035 -12.3926 2.3593 -24.5468 -25.9383 6.4766 -8037.0912 -2177.2861 -655.0767 7.2326 32.0894 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