Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.8378,-.3542,-1.8896;2.0464,-3.0206,-1.8194;3.8013,-2.018,-1.0916;-3.4397,.3481,-.1325;2.1123,-2.1386,.2203;1.0227,2.8168,-.3921;-3.2159,-.958,1.8546;-3.5424,.4172,1.2634;-1.8018,-1.3371,1.432;-4.2622,-1.9689,1.3828;-3.3026,-.8565,3.382;-1.5287,-2.4194,.6037;-.7205,-.5642,1.8545;-3.697,1.5503,-.7951;-.2376,-2.715,.1875;.5725,-.8339,1.4466;.8013,-1.9028,.5996;-2.6133,2.5899,-.6334;-1.277,2.2123,-.547;-2.9408,3.9404,-.6162;-.2955,3.1863,-.4528;-1.9495,4.9065,-.5352;-.6177,4.5349,-.4481;2.4763,-2.0039,-1.0586;1.5672,2.5277,.8191;2.8738,2.0481,.808;.8933,2.6874,2.0245;3.4919,1.7114,1.9991;1.5299,2.3457,3.2112;2.8237,1.851,3.2095;-4.5607,.712,1.5646;-2.8595,1.1734,1.6756;-4.0746,-2.9592,1.8007;-5.2531,-1.6591,1.7188;-4.2996,-2.0561,.2981;-3.053,-1.8117,3.844;-4.3139,-.5896,3.6954;-2.6247,-.1075,3.7922;-2.3287,-3.0556,.2537;-.8741,.2889,2.5027;-3.7938,1.296,-1.8542;-4.661,1.9807,-.4845;-.0616,-3.5691,-.4511;1.3948,-.2121,1.7745;-.996,1.1652,-.5518;-3.9802,4.2419,-.6706;-2.2156,5.9551,-.5287;.1669,5.2768,-.3765;3.39,1.9324,-.1353;-.1178,3.0712,2.0496;4.5044,1.3304,1.9792;.9995,2.471,4.1463;3.309,1.5813,4.1374; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3724.7501834159 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.669e-06 Time for diagonalization 0.794 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.713 sec Total time needed 1.525 sec 35 9 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.8378,-.3542,-1.8896;2.0464,-3.0206,-1.8194;3.8013,-2.018,-1.0916;-3.4397,.3481,-.1325;2.1123,-2.1386,.2203;1.0227,2.8168,-.3921;-3.2159,-.958,1.8546;-3.5424,.4171,1.2634;-1.8018,-1.3371,1.432;-4.2622,-1.9689,1.3828;-3.3026,-.8565,3.382;-1.5287,-2.4194,.6037;-.7205,-.5642,1.8545;-3.697,1.5503,-.7951;-.2376,-2.715,.1875;.5725,-.8339,1.4466;.8013,-1.9028,.5996;-2.6133,2.5899,-.6334;-1.277,2.2123,-.547;-2.9408,3.9404,-.6162;-.2955,3.1863,-.4528;-1.9495,4.9064,-.5352;-.6177,4.5349,-.4481;2.4763,-2.0039,-1.0586;1.5672,2.5277,.8191;2.8738,2.0481,.808;.8933,2.6874,2.0245;3.4919,1.7114,1.9991;1.5299,2.3457,3.2112;2.8237,1.851,3.2095;-4.5607,.712,1.5646;-2.8595,1.1734,1.6756;-4.0746,-2.9592,1.8007;-5.2531,-1.6591,1.7188;-4.2996,-2.0561,.2981;-3.053,-1.8117,3.844;-4.3139,-.5896,3.6954;-2.6247,-.1075,3.7922;-2.3287,-3.0556,.2537;-.8741,.2889,2.5027;-3.7938,1.296,-1.8542;-4.661,1.9807,-.4845;-.0616,-3.5691,-.4511;1.3948,-.2121,1.7745;-.996,1.1652,-.5518;-3.9802,4.2419,-.6706;-2.2156,5.9551,-.5287;.1669,5.2768,-.3765;3.39,1.9324,-.1353;-.1178,3.0712,2.0496;4.5044,1.3304,1.9792;.9995,2.471,4.1463;3.309,1.5813,4.1374; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:1.8378,-.3542,-1.8896;2.0464,-3.0206,-1.8194;3.8013,-2.018,-1.0916;-3.4397,.3481,-.1325;2.1123,-2.1386,.2203;1.0227,2.8168,-.3921;-3.2159,-.958,1.8546;-3.5424,.4172,1.2634;-1.8018,-1.3371,1.432;-4.2622,-1.9689,1.3828;-3.3026,-.8565,3.382;-1.5287,-2.4194,.6037;-.7205,-.5642,1.8545;-3.697,1.5503,-.7951;-.2376,-2.715,.1875;.5725,-.8339,1.4466;.8013,-1.9028,.5996;-2.6133,2.5899,-.6334;-1.277,2.2123,-.547;-2.9408,3.9404,-.6162;-.2955,3.1863,-.4528;-1.9495,4.9065,-.5352;-.6177,4.5349,-.4481;2.4763,-2.0039,-1.0586;1.5672,2.5277,.8191;2.8738,2.0481,.808;.8933,2.6874,2.0245;3.4919,1.7114,1.9991;1.5299,2.3457,3.2112;2.8237,1.851,3.2095;-4.5607,.712,1.5646;-2.8595,1.1734,1.6756;-4.0746,-2.9592,1.8007;-5.2531,-1.6591,1.7188;-4.2996,-2.0561,.2981;-3.053,-1.8117,3.844;-4.3139,-.5896,3.6954;-2.6247,-.1075,3.7922;-2.3287,-3.0556,.2537;-.8741,.2889,2.5027;-3.7938,1.296,-1.8542;-4.661,1.9807,-.4845;-.0616,-3.5691,-.4511;1.3948,-.2121,1.7745;-.996,1.1652,-.5518;-3.9802,4.2419,-.6706;-2.2156,5.9551,-.5287;.1669,5.2768,-.3765;3.39,1.9324,-.1353;-.1178,3.0712,2.0496;4.5044,1.3304,1.9792;.9995,2.471,4.1463;3.309,1.5813,4.1374; 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158.0662 158.1338 158.1530 158.7472 159.0085 159.4338 159.6576 160.0883 160.1693 160.6583 160.8208 161.1607 161.7020 162.8452 163.2634 163.9893 164.5900 165.3851 165.6563 166.1949 167.5008 167.9009 169.5509 170.3362 171.3221 171.7382 172.9188 173.4003 173.6471 176.2529 176.6853 177.6296 178.2463 178.8131 182.4120 183.6719 184.7414 185.8325 187.2300 188.0883 188.6781 188.7342 188.9118 188.9640 188.9857 189.9180 190.3346 190.3431 191.4637 191.6246 191.6844 194.0771 194.9321 195.9876 196.0493 197.3404 198.1975 200.4430 200.8132 200.9030 202.0531 204.7805 204.8452 206.6591 207.2429 207.6831 208.3152 211.5364 228.4625 230.1936 231.9518 232.8968 240.1183 242.1264 245.0613 245.6192 247.3299 248.1826 620.8496 621.9571 623.3462 624.9597 628.5451 632.0759 632.7541 633.8087 634.0922 634.6301 635.5543 635.8077 636.0245 636.6361 637.2040 637.3563 639.1021 640.5355 642.0827 648.1862 651.2568 657.4879 657.7390 658.5951 1209.9260 1212.7080 1217.2292 1557.6411 1559.7024 -0.0000000 0 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.078175 -0.159204 -0.144758 -0.311545 -0.258424 -0.298685 0.318157 -0.067719 0.036545 -0.354759 -0.301208 -0.159266 -0.248585 0.038925 -0.065702 -0.066461 0.055900 0.003932 -0.204705 -0.150856 0.235203 -0.111718 -0.152704 0.437927 0.333145 -0.254825 -0.244558 -0.062465 -0.114520 -0.169193 0.087277 0.091016 0.102977 0.087714 0.106617 0.107281 0.092719 0.090470 0.115602 0.101366 0.098777 0.077013 0.125294 0.123286 0.123362 0.109461 0.127057 0.127470 0.126216 0.124986 0.125308 0.125723 0.123308 0 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 35.0782 9.1592 9.1448 8.3115 8.2584 8.2987 5.6818 6.0677 5.9635 6.3548 6.3012 6.1593 6.2486 5.9611 6.0657 6.0665 5.9441 5.9961 6.2047 6.1509 5.7648 6.1117 6.1527 5.5621 5.6669 6.2548 6.2446 6.0625 6.1145 6.1692 0.9127 0.9090 0.8970 0.9123 0.8934 0.8927 0.9073 0.9095 0.8844 0.8986 0.9012 0.9230 0.8747 0.8767 0.8766 0.8905 0.8729 0.8725 0.8738 0.8750 0.8747 0.8743 0.8767 35.0000 9.0000 9.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0782 -0.1592 -0.1448 -0.3115 -0.2584 -0.2987 0.3182 -0.0677 0.0365 -0.3548 -0.3012 -0.1593 -0.2486 0.0389 -0.0657 -0.0665 0.0559 0.0039 -0.2047 -0.1509 0.2352 -0.1117 -0.1527 0.4379 0.3331 -0.2548 -0.2446 -0.0625 -0.1145 -0.1692 0.0873 0.0910 0.1030 0.0877 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