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:1.5085,-.2362,-2.5973;3.1153,-2.389,-2.6602;3.1489,-1.3412,-.7903;-4.0272,.1965,-.2294;1.4776,-2.7062,-1.321;.8971,3.3037,.2698;-3.3511,-1.4917,1.449;-3.7109,-.0294,1.1188;-2.0508,-1.8672,.7518;-4.515,-2.3944,1.0412;-3.1806,-1.5904,2.9702;-.8544,-1.2513,1.1191;-1.9985,-2.7748,-.3014;-2.9854,.6233,-1.0777;.3407,-1.4964,.4637;-.818,-3.0257,-.9835;.3426,-2.378,-.6054;-2.3716,1.933,-.653;-1.0156,2.0027,-.3725;-3.1541,3.079,-.5296;-.4426,3.2066,.0204;-2.5735,4.2768,-.1504;-1.2153,4.3494,.1329;2.3457,-1.7932,-1.7616;1.4905,2.3506,1.0438;.9103,1.898,2.2241;2.7309,1.8751,.6443;1.5856,.9715,3.0035;3.3995,.9553,1.4378;2.8307,.4949,2.616;-4.6056,.2329,1.6936;-2.9122,.6394,1.4658;-4.3065,-3.4418,1.2658;-5.4113,-2.1147,1.5974;-4.7574,-2.31,-.0174;-2.9011,-2.6023,3.2641;-4.115,-1.3422,3.477;-2.4163,-.9136,3.3539;-.8345,-.5356,1.9307;-2.8923,-3.2865,-.6281;-2.197,-.1293,-1.1839;-3.4485,.7351,-2.061;1.238,-.9942,.7999;-.8002,-3.7192,-1.8138;-.4027,1.1139,-.4642;-4.2158,3.0312,-.7363;-3.1809,5.1683,-.0653;-.7569,5.2817,.4349;-.054,2.2776,2.5383;3.1648,2.2288,-.2813;1.1372,.6267,3.9263;4.3684,.59,1.1252;3.3531,-.2268,3.2289; 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 3738.5129242913 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 4.141e-06 Time for diagonalization 0.820 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.809 sec Total time needed 1.650 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:1.5085,-.2362,-2.5973;3.1153,-2.389,-2.6602;3.1489,-1.3412,-.7903;-4.0272,.1965,-.2294;1.4776,-2.7062,-1.321;.8971,3.3037,.2698;-3.3511,-1.4917,1.449;-3.7109,-.0294,1.1188;-2.0508,-1.8672,.7518;-4.515,-2.3944,1.0412;-3.1806,-1.5904,2.9702;-.8544,-1.2513,1.1191;-1.9985,-2.7748,-.3014;-2.9854,.6233,-1.0777;.3407,-1.4964,.4637;-.818,-3.0257,-.9835;.3426,-2.378,-.6054;-2.3716,1.933,-.653;-1.0156,2.0027,-.3725;-3.1541,3.079,-.5296;-.4426,3.2066,.0204;-2.5735,4.2768,-.1504;-1.2153,4.3494,.1329;2.3457,-1.7932,-1.7616;1.4905,2.3506,1.0438;.9103,1.898,2.2241;2.7309,1.8751,.6443;1.5856,.9715,3.0035;3.3995,.9553,1.4378;2.8307,.4949,2.616;-4.6056,.2329,1.6936;-2.9122,.6394,1.4658;-4.3065,-3.4418,1.2658;-5.4113,-2.1147,1.5974;-4.7574,-2.31,-.0174;-2.9011,-2.6023,3.2641;-4.115,-1.3422,3.477;-2.4163,-.9136,3.3539;-.8345,-.5356,1.9307;-2.8923,-3.2865,-.6281;-2.197,-.1293,-1.1839;-3.4485,.7351,-2.061;1.238,-.9942,.7999;-.8002,-3.7192,-1.8138;-.4027,1.1139,-.4642;-4.2158,3.0312,-.7363;-3.1809,5.1683,-.0653;-.7569,5.2817,.4349;-.054,2.2776,2.5383;3.1648,2.2288,-.2813;1.1372,.6267,3.9263;4.3684,.59,1.1252;3.3531,-.2268,3.2289; 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:1.5085,-.2362,-2.5973;3.1153,-2.389,-2.6602;3.1489,-1.3412,-.7903;-4.0272,.1965,-.2294;1.4776,-2.7062,-1.321;.8971,3.3037,.2698;-3.3511,-1.4917,1.449;-3.7109,-.0294,1.1188;-2.0508,-1.8672,.7518;-4.515,-2.3944,1.0412;-3.1806,-1.5904,2.9702;-.8544,-1.2513,1.1191;-1.9985,-2.7748,-.3014;-2.9854,.6233,-1.0777;.3407,-1.4964,.4637;-.818,-3.0257,-.9835;.3426,-2.378,-.6054;-2.3716,1.933,-.653;-1.0156,2.0027,-.3725;-3.1541,3.079,-.5296;-.4426,3.2066,.0204;-2.5735,4.2768,-.1504;-1.2153,4.3494,.1329;2.3457,-1.7932,-1.7616;1.4905,2.3506,1.0438;.9103,1.898,2.2241;2.7309,1.8751,.6443;1.5856,.9715,3.0035;3.3995,.9553,1.4378;2.8307,.4949,2.616;-4.6056,.2329,1.6936;-2.9122,.6394,1.4658;-4.3065,-3.4418,1.2658;-5.4113,-2.1147,1.5974;-4.7574,-2.31,-.0174;-2.9011,-2.6023,3.2641;-4.115,-1.3422,3.477;-2.4163,-.9136,3.3539;-.8345,-.5356,1.9307;-2.8923,-3.2865,-.6281;-2.197,-.1293,-1.1839;-3.4485,.7351,-2.061;1.238,-.9942,.7999;-.8002,-3.7192,-1.8138;-.4027,1.1139,-.4642;-4.2158,3.0312,-.7363;-3.1809,5.1683,-.0653;-.7569,5.2817,.4349;-.054,2.2776,2.5383;3.1648,2.2288,-.2813;1.1372,.6267,3.9263;4.3684,.59,1.1252;3.3531,-.2268,3.2289; 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157.5999 158.1780 158.3751 158.9518 159.2695 159.5762 159.8114 160.1954 160.5428 160.6584 160.8642 161.3783 162.3008 162.5667 162.8746 163.8866 164.2680 164.7053 165.7866 165.9344 167.1595 167.8168 168.3407 170.1222 170.9606 172.0153 172.9606 173.4188 174.0592 174.8400 176.8889 176.9352 177.7540 179.9202 180.9346 183.6066 185.2300 185.7619 187.2006 187.3994 188.4349 188.4914 188.5310 188.7153 188.7805 189.6430 189.8937 190.2496 190.4899 191.4461 192.4748 192.7935 194.8448 196.1168 196.5663 197.0947 197.8324 200.4258 201.5561 202.0784 202.6565 202.8171 204.7697 206.2149 206.3728 207.6053 208.3176 211.2073 228.3613 230.1106 232.1423 232.7882 240.0049 242.0066 244.9349 245.6916 247.8306 249.5292 621.4399 623.2348 623.8834 624.8160 628.3800 631.4759 632.4918 633.7705 634.4195 634.6955 635.4297 635.6721 635.8653 636.5243 637.1124 638.1247 639.0731 641.9124 642.8270 648.0099 650.9383 657.4936 657.7746 658.5451 1210.0678 1210.8405 1215.2675 1557.6030 1560.7888 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 -0.072419 -0.139163 -0.151127 -0.325275 -0.251304 -0.301759 0.300037 -0.064991 -0.009336 -0.345784 -0.310015 -0.217362 -0.163169 0.105698 -0.126819 -0.098211 0.128308 -0.036169 -0.088062 -0.189572 0.189152 -0.095518 -0.177854 0.427996 0.281843 -0.173323 -0.229472 -0.142366 -0.095307 -0.129550 0.101950 0.086082 0.103856 0.090993 0.101922 0.105726 0.095093 0.089507 0.101830 0.119161 0.066637 0.103321 0.134345 0.125839 0.059496 0.119641 0.124964 0.127147 0.133313 0.127628 0.127949 0.128139 0.126349 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 35.0724 9.1392 9.1511 8.3253 8.2513 8.3018 5.7000 6.0650 6.0093 6.3458 6.3100 6.2174 6.1632 5.8943 6.1268 6.0982 5.8717 6.0362 6.0881 6.1896 5.8108 6.0955 6.1779 5.5720 5.7182 6.1733 6.2295 6.1424 6.0953 6.1295 0.8980 0.9139 0.8961 0.9090 0.8981 0.8943 0.9049 0.9105 0.8982 0.8808 0.9334 0.8967 0.8657 0.8742 0.9405 0.8804 0.8750 0.8729 0.8667 0.8724 0.8721 0.8719 0.8737 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 -0.0724 -0.1392 -0.1511 -0.3253 -0.2513 -0.3018 0.3000 -0.0650 -0.0093 -0.3458 -0.3100 -0.2174 -0.1632 0.1057 -0.1268 -0.0982 0.1283 -0.0362 -0.0881 -0.1896 0.1892 -0.0955 -0.1779 0.4280 0.2818 -0.1733 -0.2295 -0.1424 -0.0953 -0.1295 0.1020 0.0861 0.1039 0.0910 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