Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 53 54 55 O O N 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 H H H H H H H H H H H H 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.3929,.9779,.4511;-.0988,3.1427,-.0678;-3.1509,-.4872,.7581;3.0506,.2581,-.2279;.5721,1.9024,.0173;1.9267,.2006,-1.267;2.4631,.6623,1.1284;3.9178,-1.028,-.1787;1.1434,1.5072,-1.3433;1.6815,1.9708,1.0501;-1.637,1.3933,-.0643;-1.487,2.917,-.0595;4.5905,-1.249,-1.5375;5.0287,-.8654,.8644;3.0934,-2.2693,.1712;-2.7777,.8989,.8179;-3.823,-.9015,-.45;-2.2543,-1.4544,1.3639;-4.7069,-2.1272,-.253;-1.2535,-2.1518,.4449;-5.4654,-2.4892,-1.5216;3.7306,1.0682,-.5334;2.3281,-.0207,-2.2574;1.2396,-.6143,-1.0245;1.8063,-.1268,1.5057;3.2556,.784,1.8683;.3432,1.4243,-2.0849;1.7967,2.3144,-1.6881;2.3551,2.7872,.774;1.2548,2.224,2.0235;-1.776,1.0249,-1.0923;-1.9351,3.3568,.8411;-1.963,3.3787,-.9292;3.8726,-1.4716,-2.3272;5.162,-.3701,-1.845;5.2844,-2.0906,-1.4912;5.7319,-1.6987,.8102;4.643,-.841,1.8839;5.5964,.0538,.7014;3.7397,-3.1463,.245;2.5809,-2.1656,1.1288;2.3391,-2.4892,-.5854;-3.6647,1.4906,.5613;-2.5317,1.1598,1.8531;-4.4607,-.0728,-.7754;-3.1346,-1.0935,-1.2909;-1.7092,-.944,2.1596;-2.8528,-2.2243,1.8628;-5.4047,-1.9264,.5634;-4.1045,-2.9839,.0602;-1.7474,-2.7632,-.3122;-.6022,-1.4429,-.0616;-.6211,-2.8205,1.0312;-6.0924,-3.3679,-1.373;-4.7828,-2.7096,-2.3441;-6.1151,-1.674,-1.8446; 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 1414 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 1141 ENuc 1925.2100488479 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 2.601e-05 Time for diagonalization 0.453 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.222 sec Total time needed 0.681 sec 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.3929,.9779,.4511;-.0988,3.1427,-.0678;-3.1509,-.4872,.7581;3.0506,.2581,-.2279;.5721,1.9024,.0173;1.9267,.2006,-1.267;2.4631,.6623,1.1284;3.9178,-1.028,-.1787;1.1434,1.5072,-1.3433;1.6815,1.9708,1.0501;-1.637,1.3933,-.0643;-1.487,2.917,-.0595;4.5905,-1.249,-1.5375;5.0287,-.8654,.8644;3.0934,-2.2693,.1712;-2.7777,.8989,.8179;-3.823,-.9015,-.45;-2.2543,-1.4544,1.3639;-4.7069,-2.1272,-.253;-1.2535,-2.1518,.4449;-5.4654,-2.4892,-1.5216;3.7306,1.0682,-.5334;2.3281,-.0207,-2.2574;1.2396,-.6143,-1.0245;1.8063,-.1268,1.5057;3.2556,.784,1.8683;.3432,1.4243,-2.0849;1.7967,2.3144,-1.6881;2.3551,2.7872,.774;1.2548,2.224,2.0235;-1.776,1.0249,-1.0923;-1.9351,3.3568,.8411;-1.963,3.3787,-.9292;3.8726,-1.4716,-2.3272;5.162,-.3701,-1.845;5.2844,-2.0906,-1.4912;5.7319,-1.6987,.8102;4.643,-.841,1.8839;5.5964,.0538,.7014;3.7397,-3.1463,.245;2.5809,-2.1656,1.1288;2.3391,-2.4892,-.5854;-3.6647,1.4906,.5613;-2.5317,1.1598,1.8531;-4.4607,-.0728,-.7754;-3.1346,-1.0935,-1.2909;-1.7092,-.944,2.1596;-2.8528,-2.2243,1.8628;-5.4047,-1.9264,.5634;-4.1045,-2.9839,.0602;-1.7474,-2.7632,-.3122;-.6022,-1.4429,-.0616;-.6211,-2.8205,1.0312;-6.0924,-3.3679,-1.373;-4.7828,-2.7096,-2.3441;-6.1151,-1.674,-1.8446; 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 4 262.19809999999984 AuxInfo=1/0/N:21,20,13,14,15,19,18,6,7,9,10,17,16,12,4,11,8,5,3,2,1/E:(3,4,5)(8,9)(10,11)/rA:56nOONCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s4;s4;s4;s5s6;s5s7;s1;s2s11;s8;s8;s8;s3s11;s3;s3;s17;s18;s19;s4;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-.3929,.9779,.4511;-.0988,3.1427,-.0678;-3.1509,-.4872,.7581;3.0506,.2581,-.2279;.5721,1.9024,.0173;1.9267,.2006,-1.267;2.4631,.6623,1.1284;3.9178,-1.028,-.1787;1.1434,1.5072,-1.3433;1.6815,1.9708,1.0501;-1.637,1.3933,-.0643;-1.487,2.917,-.0595;4.5905,-1.249,-1.5375;5.0287,-.8654,.8644;3.0934,-2.2693,.1712;-2.7777,.8989,.8179;-3.823,-.9015,-.45;-2.2543,-1.4544,1.3639;-4.7069,-2.1272,-.253;-1.2535,-2.1518,.4449;-5.4654,-2.4892,-1.5216;3.7306,1.0682,-.5334;2.3281,-.0207,-2.2574;1.2396,-.6143,-1.0245;1.8063,-.1268,1.5057;3.2556,.784,1.8683;.3432,1.4243,-2.0849;1.7967,2.3144,-1.6881;2.3551,2.7872,.774;1.2548,2.224,2.0235;-1.776,1.0249,-1.0923;-1.9351,3.3568,.8411;-1.963,3.3787,-.9292;3.8726,-1.4716,-2.3272;5.162,-.3701,-1.845;5.2844,-2.0906,-1.4912;5.7319,-1.6987,.8102;4.643,-.841,1.8839;5.5964,.0538,.7014;3.7397,-3.1463,.245;2.5809,-2.1656,1.1288;2.3391,-2.4892,-.5854;-3.6647,1.4906,.5613;-2.5317,1.1598,1.8531;-4.4607,-.0728,-.7754;-3.1346,-1.0935,-1.2909;-1.7092,-.944,2.1596;-2.8528,-2.2243,1.8628;-5.4047,-1.9264,.5634;-4.1045,-2.9839,.0602;-1.7474,-2.7632,-.3122;-.6022,-1.4429,-.0616;-.6211,-2.8205,1.0312;-6.0924,-3.3679,-1.373;-4.7828,-2.7096,-2.3441;-6.1151,-1.674,-1.8446; 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42.8308 42.8861 43.0889 43.2082 43.2570 43.4008 43.5423 43.6905 43.8043 43.8683 43.9158 44.0926 44.1785 44.4096 44.4670 44.6993 44.7554 44.8772 44.9593 45.1145 45.1801 45.3812 45.4795 45.6235 45.6732 45.8422 46.0689 46.2862 46.3345 46.3886 46.5423 46.6360 46.9043 47.0376 47.2331 47.3962 47.5165 47.6988 47.7959 47.8698 48.1072 48.3479 48.4085 48.5720 48.9627 48.9871 49.3261 49.4463 49.5992 49.7613 49.8449 50.3236 50.4573 50.5414 50.7069 50.9676 51.2604 51.3105 51.4728 51.6350 51.7550 52.2007 52.4438 52.5485 53.1851 53.5197 53.7094 53.9529 54.5027 54.5650 54.8698 55.0413 55.3081 55.4680 55.7139 55.9485 56.2606 56.5137 56.8770 57.3242 57.4088 58.0333 58.1972 58.3544 58.6752 58.8513 59.1412 59.2859 59.7537 59.9586 60.1693 60.2764 60.4679 60.7177 60.7993 61.0826 61.2896 61.3362 61.6323 61.7555 61.9517 62.3485 62.7633 62.8644 63.0594 63.2636 63.5411 63.6880 63.9792 64.1077 64.9573 65.1375 65.5396 65.6965 66.2597 66.5292 66.6988 66.9693 67.2263 67.6300 68.0447 68.3265 68.7400 68.8240 69.5313 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