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:2.7914,-2.2737,-1.5724;2.2885,-3.2651,.8577;3.7537,-1.6841,.8614;-4.3731,.3861,.8694;1.6911,-1.1305,.7156;.2884,2.2245,1.4045;-3.8665,-1.5237,-.4877;-4.4273,-.0985,-.4446;-2.3802,-1.4737,-.1546;-4.0623,-2.073,-1.907;-4.6591,-2.4086,.4746;-1.8381,-2.0615,.9825;-1.5073,-.7881,-.9992;-4.5175,1.7731,.9788;-.4811,-1.9813,1.2679;-.1547,-.6921,-.7315;.3518,-1.2976,.4044;-3.2474,2.5346,.6857;-2.0205,2.0146,1.0822;-3.2933,3.7841,.0805;-.8629,2.7553,.9053;-2.129,4.5185,-.0955;-.9076,4.0172,.323;2.5846,-2.057,.3636;1.441,2.1793,.6841;1.4998,2.2954,-.6992;2.5987,1.9368,1.4136;2.7218,2.1502,-1.3422;3.807,1.7881,.7577;3.8782,1.8928,-.6244;-3.8578,.5444,-1.1305;-5.4679,-.1064,-.8058;-5.1239,-2.1319,-2.1546;-3.5832,-1.4558,-2.6676;-3.6452,-3.0767,-1.9906;-4.309,-3.4416,.4394;-5.7126,-2.4131,.1897;-4.6052,-2.0628,1.5056;-2.4722,-2.5926,1.678;-1.8823,-.2983,-1.8886;-5.3318,2.1482,.3416;-4.8171,1.9689,2.0124;-.0877,-2.431,2.1695;.4999,-.1383,-1.3886;-1.9559,1.0359,1.5413;-4.2418,4.1923,-.2476;-2.172,5.4962,-.5572;-.0041,4.601,.2027;.6057,2.4821,-1.2791;2.5358,1.8421,2.4895;2.7618,2.2336,-2.4205;4.7007,1.5859,1.3329;4.8235,1.7717,-1.1349; 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 3663.1467372744 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 0.913 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.816 sec Total time needed 1.748 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:2.7914,-2.2737,-1.5724;2.2885,-3.2651,.8577;3.7537,-1.6841,.8614;-4.3731,.3861,.8694;1.6911,-1.1305,.7156;.2884,2.2245,1.4045;-3.8665,-1.5237,-.4877;-4.4273,-.0985,-.4446;-2.3802,-1.4737,-.1546;-4.0623,-2.073,-1.907;-4.6591,-2.4086,.4746;-1.8381,-2.0615,.9825;-1.5073,-.7881,-.9992;-4.5175,1.7731,.9788;-.4811,-1.9813,1.2679;-.1547,-.6921,-.7315;.3518,-1.2976,.4044;-3.2474,2.5346,.6857;-2.0205,2.0146,1.0822;-3.2933,3.7841,.0805;-.8629,2.7553,.9053;-2.129,4.5185,-.0955;-.9076,4.0172,.323;2.5846,-2.057,.3636;1.441,2.1793,.6841;1.4998,2.2954,-.6992;2.5987,1.9368,1.4136;2.7218,2.1502,-1.3422;3.807,1.7881,.7577;3.8782,1.8928,-.6244;-3.8578,.5444,-1.1305;-5.4679,-.1064,-.8058;-5.1239,-2.1319,-2.1546;-3.5832,-1.4558,-2.6676;-3.6452,-3.0767,-1.9906;-4.309,-3.4416,.4394;-5.7126,-2.4131,.1897;-4.6052,-2.0628,1.5056;-2.4722,-2.5926,1.678;-1.8823,-.2983,-1.8886;-5.3318,2.1482,.3416;-4.8171,1.9689,2.0124;-.0877,-2.431,2.1695;.4999,-.1383,-1.3886;-1.9559,1.0359,1.5413;-4.2418,4.1923,-.2476;-2.172,5.4962,-.5572;-.0041,4.601,.2027;.6057,2.4821,-1.2791;2.5358,1.8422,2.4895;2.7618,2.2336,-2.4205;4.7007,1.5859,1.3329;4.8235,1.7717,-1.1349; 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:2.7914,-2.2737,-1.5724;2.2885,-3.2651,.8577;3.7537,-1.6841,.8614;-4.3731,.3861,.8694;1.6911,-1.1305,.7156;.2884,2.2245,1.4045;-3.8665,-1.5237,-.4877;-4.4273,-.0985,-.4446;-2.3802,-1.4737,-.1546;-4.0623,-2.073,-1.907;-4.6591,-2.4086,.4746;-1.8381,-2.0615,.9825;-1.5073,-.7881,-.9992;-4.5175,1.7731,.9788;-.4811,-1.9813,1.2679;-.1547,-.6921,-.7315;.3518,-1.2976,.4044;-3.2474,2.5346,.6857;-2.0205,2.0146,1.0822;-3.2933,3.7841,.0805;-.8629,2.7553,.9053;-2.129,4.5185,-.0955;-.9076,4.0172,.323;2.5846,-2.057,.3636;1.441,2.1793,.6841;1.4998,2.2954,-.6992;2.5987,1.9368,1.4136;2.7218,2.1502,-1.3422;3.807,1.7881,.7577;3.8782,1.8928,-.6244;-3.8578,.5444,-1.1305;-5.4679,-.1064,-.8058;-5.1239,-2.1319,-2.1546;-3.5832,-1.4558,-2.6676;-3.6452,-3.0767,-1.9906;-4.309,-3.4416,.4394;-5.7126,-2.4131,.1897;-4.6052,-2.0628,1.5056;-2.4722,-2.5926,1.678;-1.8823,-.2983,-1.8886;-5.3318,2.1482,.3416;-4.8171,1.9689,2.0124;-.0877,-2.431,2.1695;.4999,-.1383,-1.3886;-1.9559,1.0359,1.5413;-4.2418,4.1923,-.2476;-2.172,5.4962,-.5572;-.0041,4.601,.2027;.6057,2.4821,-1.2791;2.5358,1.8421,2.4895;2.7618,2.2336,-2.4205;4.7007,1.5859,1.3329;4.8235,1.7717,-1.1349; 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157.7305 157.9295 158.2624 158.6908 158.9423 159.4517 159.6196 159.6796 160.2018 160.4340 160.5581 161.4353 161.5081 162.8176 163.0705 163.2363 164.3901 165.0252 166.0804 166.9340 169.0584 169.7700 170.8655 171.0643 171.1411 171.8217 171.9793 172.7853 173.3251 174.8701 176.2357 177.6269 177.9405 178.9448 182.1670 183.7010 185.7708 186.9048 187.2903 188.2263 188.6682 188.7848 188.8691 188.9162 188.9988 190.2989 190.3964 190.6016 191.3305 191.6978 192.5773 194.7210 195.1907 195.6365 196.5802 196.7664 198.1917 200.1775 200.7263 202.0570 203.1641 204.3942 204.6568 207.3181 207.4430 208.0123 208.5738 210.9040 228.6314 230.1372 231.9359 233.0273 240.3330 242.1753 245.4010 245.5704 247.4058 248.2017 619.7530 622.2669 623.2358 626.0230 628.5319 632.2155 632.6768 633.7576 634.0670 635.1053 635.3503 635.9995 636.0231 636.8089 637.8899 638.0126 639.2955 640.6715 642.3454 648.2170 651.2174 657.4489 657.7713 658.8312 1211.4679 1212.1736 1217.2145 1557.9580 1561.1647 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 -0.089349 -0.154893 -0.142982 -0.316269 -0.257778 -0.289223 0.326788 -0.073382 -0.042935 -0.299663 -0.352981 -0.153776 -0.132639 0.046603 -0.134735 -0.219035 0.203653 0.040459 -0.250503 -0.168841 0.275205 -0.097873 -0.216225 0.444290 0.318903 -0.243639 -0.221510 -0.121227 -0.084018 -0.149355 0.096396 0.088451 0.092481 0.092294 0.107710 0.103336 0.088823 0.105442 0.114376 0.101417 0.078132 0.096359 0.123408 0.136822 0.136419 0.107336 0.126232 0.134792 0.143310 0.116305 0.124761 0.121332 0.120997 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 35.0893 9.1549 9.1430 8.3163 8.2578 8.2892 5.6732 6.0734 6.0429 6.2997 6.3530 6.1538 6.1326 5.9534 6.1347 6.2190 5.7963 5.9595 6.2505 6.1688 5.7248 6.0979 6.2162 5.5557 5.6811 6.2436 6.2215 6.1212 6.0840 6.1494 0.9036 0.9115 0.9075 0.9077 0.8923 0.8967 0.9112 0.8946 0.8856 0.8986 0.9219 0.9036 0.8766 0.8632 0.8636 0.8927 0.8738 0.8652 0.8567 0.8837 0.8752 0.8787 0.8790 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 -0.0893 -0.1549 -0.1430 -0.3163 -0.2578 -0.2892 0.3268 -0.0734 -0.0429 -0.2997 -0.3530 -0.1538 -0.1326 0.0466 -0.1347 -0.2190 0.2037 0.0405 -0.2505 -0.1688 0.2752 -0.0979 -0.2162 0.4443 0.3189 -0.2436 -0.2215 -0.1212 -0.0840 -0.1494 0.0964 0.0885 0.0925 0.0923 0.1077 0.1033 0.0888 0.1054 0.1144 0.1014 0.0781 0.0964 0.1234 0.1368 0.1364 0.1073 0.1262 0.1348 0.1433 0.1163 0.1248 0.1213 0.1210 1.1735 1.1419 1.1542 1.9842 2.0962 2.0909 3.7022 3.9712 3.6447 3.9210 3.9358 3.9763 4.0209 3.9304 4.1394 4.0713 3.7885 3.6137 4.0322 3.9929 3.7851 3.9420 3.9741 4.5548 3.6523 3.8789 4.0281 3.9585 3.8886 3.9616 0.9835 1.0045 1.0077 1.0055 1.0053 1.0005 1.0110 1.0112 1.0101 1.0174 0.9967 0.9877 1.0146 1.0090 1.0157 1.0111 1.0003 1.0044 1.0014 1.0180 1.0001 0.9985 1.0016 1.1735 1.1419 1.1542 1.9842 2.0962 2.0909 3.7022 3.9712 3.6447 3.9210 3.9358 3.9763 4.0209 3.9304 4.1394 4.0713 3.7885 3.6137 4.0322 3.9929 3.7851 3.9420 3.9741 4.5548 3.6523 3.8789 4.0281 3.9585 3.8886 3.9616 0.9835 1.0045 1.0077 1.0055 1.0053 1.0005 1.0110 1.0112 1.0101 1.0174 0.9967 0.9877 1.0146 1.0090 1.0157 1.0111 1.0003 1.0044 1.0014 1.0180 1.0001 0.9985 1.0016 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 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-72.16930 70.91594 -1.25336 35.65562 -35.17519 0.48043 9.82601 -10.40929 -0.58328 1.46354 3.72002