Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 14s10p6d 4s 4s2p1d 4s2p1d 5s4p3d 2s 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 N C C C C C C Se N 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 1 2 2 2 2 2 2 3 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 323.1659999999998 AuxInfo=1/0/N:5,13,19,4,6,12,14,18,20,3,7,11,15,17,21,2,10,16,1,9,8/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37nNC3C3C3C3C3C3SeNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s9;s16;s17;s18;s19;s16s20;s1;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:1.5043,-.0021,2.3021;2.036,-.4497,1.1046;2.3715,-1.8076,.9784;2.9723,-2.2571,-.1776;3.2479,-1.368,-1.2152;2.9141,-.0184,-1.095;2.309,.4463,.0519;.0756,1.0799,2.449;-.8558,.6864,.9428;-.8598,-.5983,.4312;-.5732,-.7926,-.9372;-.6062,-2.0674,-1.4603;-.9255,-3.1458,-.6414;-1.204,-2.9575,.7189;-1.161,-1.698,1.2631;-1.3716,1.7484,.1976;-.7597,3.0158,.1755;-1.3681,4.0469,-.5063;-2.5687,3.8312,-1.181;-3.1686,2.5708,-1.1723;-2.5831,1.529,-.4925;1.6306,-.629,3.0935;2.1708,-2.4979,1.7883;3.2466,-3.2986,-.2697;3.7492,-1.7211,-2.1065;3.165,.6738,-1.8864;2.1266,1.5066,.1718;-.3073,.0499,-1.5611;-.3949,-2.2252,-2.5084;-.9695,-4.1425,-1.0601;-1.4851,-3.802,1.3326;-1.443,-1.5416,2.2977;.2074,3.1852,.6311;-.8938,5.0174,-.5427;-3.0356,4.6452,-1.7186;-4.1116,2.4173,-1.6779;-3.0811,.5706,-.4288; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1214 RIJ-ON(X) (HFX calculated with O(N)) on functions 1214 RIJ-COSX (HFX calculated with COS-X)) on IntName C18H16N2Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 170 Dim 364 ENuc 2133.5990269310 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 COSX micro iterations for RIJONX calc off 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.448e-04 Time for diagonalization 0.023 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.039 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1214 RIJ-ON(X) (HFX calculated with O(N)) on functions 1214 RIJ-COSX (HFX calculated with COS-X)) on IntName C18H16N2Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 170 Dim 364 ENuc 2136.6874633721 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 1 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 COSX micro iterations for RIJONX calc off 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.453e-04 Time for diagonalization 0.022 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.038 sec 7 6 6 6 6 6 6 34 7 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 1 323.1659999999998 AuxInfo=1/0/N:5,13,19,4,6,12,14,18,20,3,7,11,15,17,21,2,10,16,1,9,8/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37nNC3C3C3C3C3C3SeNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s9;s16;s17;s18;s19;s16s20;s1;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:1.5043,-.0021,2.3021;2.036,-.4497,1.1046;2.3715,-1.8076,.9784;2.9723,-2.2571,-.1776;3.2479,-1.368,-1.2152;2.9141,-.0184,-1.095;2.309,.4463,.0519;.0756,1.0799,2.449;-.8558,.6864,.9428;-.8598,-.5983,.4312;-.5732,-.7926,-.9372;-.6062,-2.0674,-1.4603;-.9255,-3.1458,-.6414;-1.204,-2.9575,.7189;-1.161,-1.698,1.2631;-1.3716,1.7484,.1976;-.7597,3.0158,.1755;-1.3681,4.0469,-.5063;-2.5687,3.8312,-1.181;-3.1686,2.5708,-1.1723;-2.5831,1.529,-.4925;1.6306,-.629,3.0935;2.1708,-2.4979,1.7883;3.2466,-3.2986,-.2697;3.7492,-1.7211,-2.1065;3.165,.6738,-1.8864;2.1266,1.5066,.1718;-.3073,.0499,-1.5611;-.3949,-2.2252,-2.5084;-.9695,-4.1425,-1.0601;-1.4851,-3.802,1.3326;-1.443,-1.5416,2.2977;.2074,3.1852,.6311;-.8938,5.0174,-.5427;-3.0356,4.6452,-1.7186;-4.1116,2.4173,-1.6779;-3.0811,.5706,-.4288; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 323.1659999999998 AuxInfo=1/0/N:5,13,19,4,6,12,14,18,20,3,7,11,15,17,21,2,10,16,1,9,8/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37nNC3C3C3C3C3C3SeNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s9;s16;s17;s18;s19;s16s20;s1;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:1.4676,-.0317,2.2922;2.0082,-.4801,1.0986;2.2679,-1.8519,.9466;2.8745,-2.3068,-.2041;3.2293,-1.4096,-1.2103;2.9718,-.0465,-1.0632;2.3591,.4241,.077;.0986,1.1242,2.423;-.8629,.7163,.9412;-.844,-.5686,.4319;-.5666,-.7567,-.939;-.5556,-2.0342,-1.4559;-.8219,-3.1204,-.6276;-1.0914,-2.9368,.7352;-1.0905,-1.6742,1.2736;-1.3914,1.7693,.1942;-.7808,3.0371,.1488;-1.4033,4.0612,-.5302;-2.6154,3.8374,-1.1819;-3.2115,2.5754,-1.1545;-2.6127,1.5405,-.4762;1.5283,-.6859,3.0698;2.005,-2.5492,1.733;3.0914,-3.36,-.3159;3.7313,-1.7692,-2.0985;3.2853,.6491,-1.8293;2.2341,1.4909,.2192;-.3379,.0923,-1.5689;-.3451,-2.1892,-2.5047;-.8316,-4.1203,-1.0412;-1.3311,-3.7887,1.3564;-1.3605,-1.5246,2.3125;.1965,3.2111,.5813;-.9307,5.032,-.5844;-3.0931,4.6462,-1.7186;-4.1623,2.4154,-1.6435;-3.1089,.5821,-.3956; 323.1659999999998 AuxInfo=1/0/N:5,13,19,4,6,12,14,18,20,3,7,11,15,17,21,2,10,16,1,9,8/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37nNC3C3C3C3C3C3SeNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s1;s8;s9;s10;s11;s12;s13;s10s14;s9;s16;s17;s18;s19;s16s20;s1;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;/rC:1.4438,-.0568,2.2934;1.9891,-.4102,1.0699;2.3334,-1.753,.8458;2.939,-2.1107,-.3389;3.2074,-1.1446,-1.3077;2.8687,.1898,-1.0865;2.2534,.5636,.0877;.0169,1.0111,2.4981;-.92,.6279,.9946;-.9324,-.6635,.5034;-.5945,-.8803,-.8492;-.5976,-2.1654,-1.3463;-.9396,-3.2294,-.5161;-1.2713,-3.016,.8285;-1.254,-1.7461,1.3491;-1.3561,1.6922,.2075;-.6671,2.9196,.1569;-1.2049,3.9645,-.561;-2.4072,3.7997,-1.2482;-3.0775,2.5753,-1.2198;-2.5646,1.5208,-.5029;1.5487,-.7469,3.0349;2.1367,-2.503,1.6029;3.222,-3.1407,-.5073;3.7037,-1.4276,-2.2261;3.1177,.9405,-1.8242;2.0623,1.6128,.2851;-.3046,-.0492,-1.4782;-.3325,-2.3444,-2.3789;-.9609,-4.2353,-.9152;-1.5691,-3.8499,1.4493;-1.5665,-1.5725,2.3724;.3077,3.0424,.6129;-.6722,4.9036,-.6193;-2.8177,4.6243,-1.8159;-4.0194,2.4615,-1.7385;-3.1211,.596,-.4209; 323.1659999999998 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323.1659999999998 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323.1659999999998 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