Orca 4.2.1 RELEASE 1 2 3 4 5 6 7 17s13p8d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s5p3d1f 5s3p2d1f 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 Br S S F O O O O N N N N N 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 1 2 2 3 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 453.2026031999999 AuxInfo=1/0/N:20,25,26,23,21,19,24,15,22,16,14,17,18,1,4,13,11,12,10,9,5,6,7,8,2,3/E:(2,3)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,21.1,22.1,23.1,24.1/rA:39nBrSSFO1O1O1O1NNN2NN2C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s10;s3;;s9;s9;s14;s1s15s16;s2s11s13;s14;s15;s16;s4s19;s21s22;s10s13;s12;s12;s19;s20;s20;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;/rC:3.8196,1.7179,-.1019;.3557,-2.6421,.1928;-3.9442,-.0951,-1.688;-1.9026,.9228,3.6562;-.4197,-3.089,1.3167;1.2352,-3.5135,-.5314;-3.8294,.8029,-2.8035;-4.8823,-1.1741,-1.6354;1.2496,-1.2973,.7063;-2.3517,-.835,-1.6779;-1.9575,-1.5342,-.6182;-3.9697,.7267,-.2993;-.3039,-1.38,-2.1343;.6552,-.2871,1.4704;2.3698,-.767,.03;1.4236,.8717,1.3042;2.4852,.5288,.409;-.7307,-1.8392,-.9447;-.4816,-.3007,2.2714;3.2442,-1.5478,-.8802;1.0693,2.0466,1.9586;-.8047,.8893,2.8872;-.0603,2.0561,2.7525;-1.3517,-.7423,-2.5816;-4.3453,.0521,.9401;-3.0519,1.8483,-.1507;-1.0802,-1.1828,2.4372;4.1084,-.9439,-1.1447;3.6014,-2.4636,-.4139;2.7311,-1.8197,-1.8018;1.6669,2.941,1.8441;-.3672,2.9513,3.2758;-1.4398,-.2182,-3.5192;-4.8547,.7778,1.5718;-3.4721,-.3321,1.4665;-5.029,-.7663,.742;-2.063,1.5251,.1853;-3.4653,2.5202,.5992;-2.9608,2.4031,-1.0799; 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 Number of auxiliary basis functions 1430 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 234 Dim 1027 ENuc 3537.9838167735 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.955e-06 Time for diagonalization 1.775 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.375 sec Total time needed 2.153 sec 35 16 16 9 8 8 8 8 7 7 7 7 7 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 1 453.2026031999999 AuxInfo=1/0/N:20,25,26,23,21,19,24,15,22,16,14,17,18,1,4,13,11,12,10,9,5,6,7,8,2,3/E:(2,3)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,21.1,22.1,23.1,24.1/rA:39nBrSSFO1O1O1O1NNN2NN2C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s10;s3;;s9;s9;s14;s1s15s16;s2s11s13;s14;s15;s16;s4s19;s21s22;s10s13;s12;s12;s19;s20;s20;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;/rC:3.8196,1.7179,-.1019;.3557,-2.6421,.1928;-3.9442,-.0951,-1.688;-1.9026,.9228,3.6562;-.4197,-3.089,1.3167;1.2352,-3.5135,-.5314;-3.8294,.8029,-2.8035;-4.8823,-1.1741,-1.6354;1.2496,-1.2973,.7063;-2.3517,-.835,-1.6779;-1.9575,-1.5342,-.6182;-3.9697,.7267,-.2993;-.3039,-1.38,-2.1343;.6552,-.2871,1.4704;2.3698,-.767,.03;1.4236,.8717,1.3042;2.4852,.5288,.409;-.7307,-1.8392,-.9447;-.4816,-.3007,2.2714;3.2442,-1.5478,-.8802;1.0693,2.0466,1.9586;-.8047,.8893,2.8872;-.0603,2.0561,2.7525;-1.3517,-.7423,-2.5816;-4.3453,.0521,.9401;-3.0519,1.8483,-.1507;-1.0802,-1.1828,2.4372;4.1084,-.9439,-1.1447;3.6014,-2.4636,-.4139;2.7311,-1.8197,-1.8018;1.6669,2.941,1.8441;-.3672,2.9513,3.2758;-1.4398,-.2182,-3.5192;-4.8547,.7778,1.5718;-3.4721,-.3321,1.4665;-5.029,-.7663,.742;-2.063,1.5251,.1853;-3.4653,2.5202,.5992;-2.9608,2.4031,-1.0799; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 453.2026031999999 AuxInfo=1/0/N:20,25,26,23,21,19,24,15,22,16,14,17,18,1,4,13,11,12,10,9,5,6,7,8,2,3/E:(2,3)(21,22)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,21.1,22.1,23.1,24.1/rA:39nBrSSFO1O1O1O1NNN2NN2C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s2;s2;s3;s3;s2;s3;s10;s3;;s9;s9;s14;s1s15s16;s2s11s13;s14;s15;s16;s4s19;s21s22;s10s13;s12;s12;s19;s20;s20;s20;s21;s23;s24;s25;s25;s25;s26;s26;s26;/rC:3.8196,1.7179,-.1019;.3557,-2.6421,.1928;-3.9442,-.0951,-1.688;-1.9026,.9228,3.6562;-.4197,-3.089,1.3167;1.2352,-3.5135,-.5314;-3.8294,.8029,-2.8035;-4.8823,-1.1741,-1.6354;1.2496,-1.2973,.7063;-2.3517,-.835,-1.6779;-1.9575,-1.5342,-.6182;-3.9697,.7267,-.2993;-.3039,-1.38,-2.1343;.6552,-.2871,1.4704;2.3698,-.767,.03;1.4236,.8717,1.3042;2.4852,.5288,.409;-.7307,-1.8392,-.9447;-.4816,-.3007,2.2714;3.2442,-1.5478,-.8802;1.0693,2.0466,1.9586;-.8047,.8893,2.8872;-.0603,2.0561,2.7525;-1.3517,-.7423,-2.5816;-4.3453,.0521,.9401;-3.0519,1.8483,-.1507;-1.0802,-1.1828,2.4372;4.1084,-.9439,-1.1447;3.6014,-2.4636,-.4139;2.7311,-1.8197,-1.8018;1.6669,2.941,1.8441;-.3672,2.9513,3.2758;-1.4398,-.2182,-3.5192;-4.8547,.7778,1.5718;-3.4721,-.3321,1.4665;-5.029,-.7663,.742;-2.063,1.5251,.1853;-3.4653,2.5202,.5992;-2.9608,2.4031,-1.0799; 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