Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 277.59040639999984 AuxInfo=1/0/N:16,18,13,17,8,10,11,12,9,19,14,15,1,2,3,7,6,5,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.3,16.2,18.1/rA:30nClFFOO1NN2CC3CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s4s9;s8;s9;s2s3s10;s4s5s13;s12;s7s12;s16;s1s7s18;s8;s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;/rC:4.8019,-.8411,1.4495;-.2987,3.7063,-.7165;-.7215,2.1986,.816;-4.2404,-.3443,.7024;-4.228,-2.5103,1.2622;-1.2338,.2318,-1.1982;2.2233,-.8553,1.1322;-.2126,-.6388,-1.7368;-2.2295,-.2808,-.4351;-1.115,1.6451,-1.4453;-3.4123,.5434,.0046;1.0803,-.665,-.9612;-2.4165,-1.5365,.0123;-.2419,2.3801,-.4392;-3.6865,-1.5939,.7247;2.3066,-.5633,-1.6072;1.1059,-.8083,.4224;3.4795,-.6123,-.8775;3.3653,-.7641,.4974;-.0058,-.3301,-2.7662;-.6297,-1.6449,-1.8103;-.6915,1.7974,-2.4417;-2.0996,2.1183,-1.4586;-3.1219,1.3721,.6541;-3.9505,.956,-.8564;-1.7793,-2.3998,-.0902;.8025,2.0644,-.4517;2.3503,-.4447,-2.6837;.185,-.8863,.9905;4.4463,-.5335,-1.3526; 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 1054 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 754 ENuc 1568.3966929126 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 2.453e-05 Time for diagonalization 0.206 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 48.078 sec Total time needed 48.287 sec 17 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 277.59040639999984 AuxInfo=1/0/N:16,18,13,17,8,10,11,12,9,19,14,15,1,2,3,7,6,5,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.3,16.2,18.1/rA:30nClFFOO1NN2CC3CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s4s9;s8;s9;s2s3s10;s4s5s13;s12;s7s12;s16;s1s7s18;s8;s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;/rC:4.8019,-.8411,1.4495;-.2987,3.7063,-.7165;-.7215,2.1986,.816;-4.2404,-.3443,.7024;-4.228,-2.5103,1.2622;-1.2338,.2318,-1.1982;2.2233,-.8553,1.1322;-.2126,-.6388,-1.7368;-2.2295,-.2808,-.4351;-1.115,1.6451,-1.4453;-3.4123,.5434,.0046;1.0803,-.665,-.9612;-2.4165,-1.5365,.0123;-.2419,2.3801,-.4392;-3.6865,-1.5939,.7247;2.3066,-.5633,-1.6072;1.1059,-.8083,.4224;3.4795,-.6123,-.8775;3.3653,-.7641,.4974;-.0058,-.3301,-2.7662;-.6297,-1.6449,-1.8103;-.6915,1.7974,-2.4417;-2.0996,2.1183,-1.4586;-3.1219,1.3721,.6541;-3.9505,.956,-.8564;-1.7793,-2.3998,-.0902;.8025,2.0644,-.4517;2.3503,-.4447,-2.6837;.185,-.8863,.9905;4.4463,-.5335,-1.3526; 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 4 277.59040639999984 AuxInfo=1/0/N:16,18,13,17,8,10,11,12,9,19,14,15,1,2,3,7,6,5,4/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,12.3,16.2,18.1/rA:30nClFFOO1NN2CC3CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s4s9;s8;s9;s2s3s10;s4s5s13;s12;s7s12;s16;s1s7s18;s8;s8;s10;s10;s11;s11;s13;s14;s16;s17;s18;/rC:4.8019,-.8411,1.4495;-.2987,3.7063,-.7165;-.7215,2.1986,.816;-4.2404,-.3443,.7024;-4.228,-2.5103,1.2622;-1.2338,.2318,-1.1982;2.2233,-.8553,1.1322;-.2126,-.6388,-1.7368;-2.2295,-.2808,-.4351;-1.115,1.6451,-1.4453;-3.4123,.5434,.0046;1.0803,-.665,-.9612;-2.4165,-1.5365,.0123;-.2419,2.3801,-.4392;-3.6865,-1.5939,.7247;2.3066,-.5633,-1.6072;1.1059,-.8083,.4224;3.4795,-.6123,-.8775;3.3653,-.7641,.4974;-.0058,-.3301,-2.7662;-.6297,-1.6449,-1.8103;-.6915,1.7974,-2.4417;-2.0996,2.1183,-1.4586;-3.1219,1.3721,.6541;-3.9505,.956,-.8564;-1.7793,-2.3998,-.0902;.8025,2.0644,-.4517;2.3503,-.4447,-2.6837;.185,-.8863,.9905;4.4463,-.5335,-1.3526; -1383.84623684 1568.39669291 -2952.24292975 -5014.46684554 2062.22391579 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168.4717 169.0110 171.0691 173.6306 173.8408 176.6898 177.1985 179.2569 180.0997 181.2747 185.3376 188.4527 188.6599 188.9123 189.0956 189.3258 189.4522 190.0853 190.4366 192.3310 192.4853 193.0382 195.0454 195.6724 197.2171 198.1686 200.9845 201.2437 201.6813 203.2479 203.7343 206.8252 207.5169 221.3598 222.4758 223.2102 226.3726 228.5758 228.7847 229.9069 232.3048 234.5250 239.8755 243.2177 245.8657 245.9491 247.9382 248.2751 294.6598 296.6129 311.9197 620.6520 623.8163 627.0084 628.7940 633.8861 635.3422 637.8673 640.0678 641.6028 642.2188 646.8341 647.8316 708.9358 889.1089 905.6041 1198.7598 1206.1806 1559.7094 1563.2234 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 Cl F F O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.052938 -0.194581 -0.197350 -0.249831 -0.324845 -0.110181 -0.248794 -0.039872 0.131162 -0.135364 0.014418 -0.070911 -0.309069 0.340992 0.299638 -0.135444 0.022587 -0.145951 0.176840 0.109148 0.121092 0.104219 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1.0006 1.0162 1.0210 1.0012 0.9845 1.0170 0.9812 1.0109 1.0076 1.0131 1.2468 1.0981 1.0789 2.1287 2.1975 3.0685 3.0923 3.7960 3.7849 3.8839 4.0267 3.5730 3.7474 4.1049 4.4262 4.0013 4.0305 4.0011 4.1516 0.9997 1.0006 1.0162 1.0210 1.0012 0.9845 1.0170 0.9812 1.0109 1.0076 1.0131 -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 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 1.1286 1.0873 1.0459 1.0052 1.1058 2.1116 0.8735 1.1924 0.9146 1.5131 1.4707 0.8653 1.0219 1.0030 0.9584 1.5676 0.9406 0.9861 0.9808 0.9717 0.9823 1.3833 1.3404 1.1292 0.9814 1.0012 1.4766 0.9752 1.0024 1.3980 0.9686 0 18 1 13 2 13 3 10 3 14 4 14 5 7 5 8 5 9 6 16 6 18 7 11 7 19 7 20 8 10 8 12 9 13 9 21 9 22 10 23 10 24 11 15 11 16 12 14 12 25 13 26 15 17 15 27 16 28 17 18 17 29 -0.015316681 -1383.861553523084 -9.85970 11.37485 1.51515 -2.32982 3.50572 1.17589 -13.54891 10.60408 -2.94483 3.51431 8.93268