Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S S P O O C C C C C C H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.79,1.4224,-.6201;3.5768,.8322,-.0865;-.3767,-1.6702,.7797;-1.6133,-.331,.1965;-2.6069,.2907,1.2981;-2.6627,-.8858,-.8699;.9376,.9147,-.9545;1.8357,1.2193,.2276;3.5942,-.9825,.0829;3.5495,-1.7319,-1.2364;-2.0755,.8233,2.5037;-3.6746,-.0725,-1.4517;1.2459,1.4753,-1.8365;.9475,-.1441,-1.2053;1.4938,.6821,1.1131;1.8056,2.2854,.4583;4.5115,-1.2233,.622;2.7633,-1.2723,.7284;3.6281,-2.8069,-1.0648;2.618,-1.5514,-1.7713;4.3703,-1.4345,-1.8881;-2.9178,1.1805,3.091;-1.4003,1.6585,2.3032;-1.5394,.0579,3.0665;-4.1706,-.6839,-2.2012;-3.248,.8062,-1.94;-4.4065,.245,-.7091; 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 761 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 626 ENuc 1265.5329261229 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 1.424e-04 Time for diagonalization 0.131 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.070 sec Total time needed 0.203 sec 16 16 16 15 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.79,1.4224,-.6201;3.5768,.8322,-.0865;-.3767,-1.6702,.7797;-1.6133,-.331,.1965;-2.6069,.2907,1.2981;-2.6627,-.8858,-.8699;.9376,.9147,-.9545;1.8357,1.2193,.2276;3.5942,-.9825,.0829;3.5495,-1.7319,-1.2364;-2.0755,.8233,2.5037;-3.6746,-.0725,-1.4517;1.2459,1.4753,-1.8365;.9475,-.1441,-1.2053;1.4938,.6821,1.1131;1.8056,2.2854,.4583;4.5115,-1.2233,.622;2.7633,-1.2723,.7284;3.6281,-2.8069,-1.0648;2.618,-1.5514,-1.7713;4.3703,-1.4345,-1.8881;-2.9178,1.1805,3.091;-1.4003,1.6585,2.3032;-1.5394,.0579,3.0665;-4.1706,-.6839,-2.2012;-3.248,.8062,-1.94;-4.4065,.245,-.7091; 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 4 231.23176099999995 AuxInfo=1/0/N:10,11,12,9,8,7,5,6,4,3,2,1/E:(2,3)(7,8)/CRV:9.4,10.1/rA:27nSSS1P4OOCCCCCCHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s4;s1;s2s7;s2;s9;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.79,1.4224,-.6201;3.5768,.8322,-.0865;-.3767,-1.6702,.7797;-1.6133,-.331,.1965;-2.6069,.2907,1.2981;-2.6627,-.8858,-.8699;.9376,.9147,-.9545;1.8357,1.2193,.2276;3.5942,-.9825,.0829;3.5495,-1.7319,-1.2364;-2.0755,.8233,2.5037;-3.6746,-.0725,-1.4517;1.2459,1.4753,-1.8365;.9475,-.1441,-1.2053;1.4938,.6821,1.1131;1.8056,2.2854,.4583;4.5115,-1.2233,.622;2.7633,-1.2723,.7284;3.6281,-2.8069,-1.0648;2.618,-1.5514,-1.7713;4.3703,-1.4345,-1.8881;-2.9178,1.1805,3.091;-1.4003,1.6585,2.3032;-1.5394,.0579,3.0665;-4.1706,-.6839,-2.2012;-3.248,.8062,-1.94;-4.4065,.245,-.7091; -1924.21984401 1265.53292612 -3189.75277013 -5170.11526730 1980.36249717 -3843.88114713 1919.66130312 2.00237466 65.000015256079 65.000015256079 130.000030512159 -112.329523797843 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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18.5711 18.8633 19.2321 19.4352 19.7736 19.9819 20.1087 20.5735 20.7968 21.0010 21.5038 21.6425 21.9489 22.1259 22.4202 22.8796 23.1934 23.5656 23.6686 24.2007 24.3051 24.6307 24.9691 25.0725 25.2614 25.5127 25.5365 26.1260 26.3649 26.4649 26.8955 27.0290 27.2451 27.5068 27.6658 27.9024 28.2041 28.5038 28.6606 28.7320 29.0902 29.3327 29.3711 29.8608 30.0125 30.1438 30.3663 30.7255 30.7817 31.1683 31.3353 31.6014 31.7828 31.9419 32.3165 32.3747 32.4475 32.6938 32.9341 33.2430 33.4502 33.7902 34.0213 34.1733 34.5806 34.5997 34.8958 35.4700 35.7628 35.8454 36.3202 36.8634 37.3555 37.8330 38.0034 38.2639 38.6547 39.3536 39.4351 39.5805 39.7459 39.8249 40.2918 40.4343 40.5484 40.8115 41.1561 41.2043 41.3548 41.5189 41.7149 41.8285 41.9726 42.2159 42.5023 42.7160 42.9094 42.9580 43.1566 43.2888 43.5473 43.6254 43.8509 44.1922 44.2759 44.6350 44.8762 44.9071 45.1804 45.2902 45.4475 45.5690 45.8575 46.1021 46.3065 46.4247 46.6362 47.0468 47.2776 47.5479 47.9234 48.0827 48.3012 48.5143 48.5514 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