Orca 5.0.4 RELEASE 1 2 3 4 5 6 15s10p3d1f 15s10p3d1f 12s7p2d1f 12s7p2d1f 12s7p2d1f 5s1p 6s6p2d1f 6s6p2d1f 6s4p2d1f 6s4p2d1f 6s4p2d1f 3s1p 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 S S Cl N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H H H 1 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 3 3 5 3 5 5 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 395.7824999999999 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,3,5,4,19,21,18,24,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,25.1,26.1/rA:41nS1S1ClNNOOCC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s7;s6;s5;s8;s9;s10;s13;s14;s24;s21;s19;s18;s5;s4;/rC:3.4287,-2.2126,-4.3715;-5.5279,1.1917,-1.2335;1.6696,.1892,5.6585;1.5306,-3.5941,-.0354;-.9403,1.4584,.5773;.4471,.6761,-1.8938;-2.6025,-2.6604,-1.1925;-.3238,-1.4282,.2191;1.9087,-.0263,2.9959;1.455,-.4046,1.7408;1.1209,-.271,4.1135;.2147,-1.0183,1.5858;-.1146,-.9,3.9753;-.5598,-1.2661,2.7199;-1.6143,-.7213,-.1669;-2.641,-1.4092,-.8108;-1.8874,.6291,.0923;-3.8042,-.8219,-1.1183;-3.075,1.1619,-.2379;-4.1257,.4982,-.8612;2.3505,-2.8132,-2.0298;2.4989,-1.9268,-3.0885;1.5439,-2.6422,-.9662;1.7881,-.7625,-2.8762;.7235,-1.4956,-.8768;.9635,-.526,-1.8416;2.1291,-4.4028,-.1078;-1.7627,-3.0929,-.9977;.0648,.9877,-1.0524;-1.1927,2.4099,.8083;-.6362,-2.4721,.3692;2.8741,.4503,3.1121;2.0888,-.2195,.8795;-.7151,-1.1,4.854;-1.5258,-1.7534,2.627;1.9256,-.0247,-3.5584;2.9361,-3.6363,-2.1073;-3.2757,2.1346,-.0376;-4.5172,-1.3731,-1.5851;-.2455,1.0408,1.1943;1.1769,-3.392,.8864; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 5930 RIJ-COSX (HFX calculated with COS-X)) on IntName 3a-f-cation HFTyp RHF Charge 2 Mult 1 NEL 210 Dim 1018 ENuc 2836.0431207133 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 40 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 2.214e-08 Time for diagonalization 0.106 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.076 sec Total time needed 0.186 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 5930 RIJ-COSX (HFX calculated with COS-X)) on IntName 3a-f-cation HFTyp RHF Charge 2 Mult 1 NEL 210 Dim 1018 ENuc 2835.9569944555 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 40 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 2.218e-08 Time for diagonalization 0.115 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.205 sec PBE0 ma-def2-TZVP AutoAux D4 VeryTightSCF TightOPT MORead moinp "3a-f-cation_guess.gbw" %basis PCDTrimAuxJ Coulomb PCDTrimAuxC Coulomb PCDTrimAuxJK Coulomb PCDThresh -1 end 2 1 pal nproc 12 end %maxcore 10000 %scf DirectResetFreq 1 DIISMaxEq 40 geom EnforceStrictConvergence true 395.7824999999999 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