Orca 6.0.1 RELEASE 1 2 3 4 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 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 O P 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 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 4 263.16576099999986 AuxInfo=1/0/N:6,12,18,5,7,11,13,17,19,4,8,10,14,16,20,3,9,15,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.4/rA:35nO1P4C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s2;s15;s16;s17;s18;s15s19;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:.3131,.9037,-2.4776;.1395,.3934,-1.0862;1.6929,-.1553,-.3296;2.6716,-.6573,-1.1832;3.8758,-1.1106,-.6685;4.1121,-1.0591,.6978;3.1454,-.5471,1.5505;1.9396,-.0924,1.0381;-.9853,-1.025,-.9835;-.8571,-2.0396,-.0401;-1.7705,-3.0829,-.0099;-2.8109,-3.1204,-.9262;-2.9344,-2.1179,-1.8778;-2.0232,-1.0745,-1.9103;-.5418,1.6342,.0475;-1.3768,1.3189,1.1144;-1.8485,2.3204,1.9503;-1.4942,3.641,1.7189;-.6725,3.9616,.6475;-.1995,2.9633,-.1887;2.492,-.6811,-2.2505;4.634,-1.4984,-1.3358;5.0545,-1.4105,1.0974;3.3331,-.4926,2.6147;1.1984,.3247,1.7086;-.0355,-2.0267,.6652;-1.6632,-3.8704,.7242;-3.5214,-3.9364,-.9039;-3.7389,-2.1531,-2.6004;-2.1097,-.3012,-2.6629;-1.6758,.2929,1.2899;-2.4998,2.0691,2.777;-1.8653,4.4225,2.3689;-.4052,4.9929,.4589;.4277,3.214,-1.0346; 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 RI-approximation to the Coulomb term is turned on functions 1147 RIJ-ON(X) (HFX calculated with O(N)) on IntName C18H15OP_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 333 ENuc 1585.3400054685 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 5.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 8 15 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 1 263.16576099999986 AuxInfo=1/0/N:6,12,18,5,7,11,13,17,19,4,8,10,14,16,20,3,9,15,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.4/rA:35nO1P4C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s2;s15;s16;s17;s18;s15s19;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;/rC:.3131,.9037,-2.4776;.1395,.3934,-1.0862;1.6929,-.1553,-.3296;2.6716,-.6573,-1.1832;3.8758,-1.1106,-.6685;4.1121,-1.0591,.6978;3.1454,-.5471,1.5505;1.9396,-.0924,1.0381;-.9853,-1.025,-.9834;-.8571,-2.0396,-.0401;-1.7705,-3.0829,-.0099;-2.8109,-3.1204,-.9262;-2.9344,-2.1179,-1.8778;-2.0232,-1.0745,-1.9103;-.5418,1.6342,.0475;-1.3768,1.3189,1.1144;-1.8485,2.3204,1.9503;-1.4942,3.641,1.7189;-.6725,3.9616,.6475;-.1995,2.9633,-.1887;2.492,-.6811,-2.2505;4.634,-1.4984,-1.3358;5.0545,-1.4105,1.0974;3.3331,-.4926,2.6147;1.1984,.3247,1.7086;-.0355,-2.0267,.6652;-1.6632,-3.8704,.7242;-3.5214,-3.9364,-.9039;-3.7389,-2.1531,-2.6004;-2.1097,-.3012,-2.6629;-1.6758,.2929,1.2899;-2.4998,2.0691,2.777;-1.8653,4.4225,2.3689;-.4052,4.9929,.4589;.4277,3.214,-1.0346; 0 1 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 0.00 0.00 0.00 0.00 0.00 0.00 26.60 29.15 40.60 52.45 53.22 74.81 180.12 181.43 183.61 256.55 257.87 259.21 304.51 304.96 416.84 417.27 417.53 421.07 473.25 474.71 516.86 567.24 568.38 643.24 643.39 644.36 716.27 735.03 735.19 736.90 751.96 752.43 788.18 797.68 798.12 901.74 901.77 905.32 982.96 983.34 985.83 1036.12 1036.22 1038.44 1041.88 1042.29 1042.44 1058.42 1058.79 1059.32 1084.90 1086.19 1086.34 1142.03 1142.23 1142.67 1160.66 1178.07 1178.31 1217.17 1217.58 1217.90 1248.21 1248.52 1250.55 1275.58 1370.62 1370.83 1371.13 1405.08 1405.39 1407.13 1520.94 1521.20 1523.12 1574.49 1575.36 1575.63 1697.80 1698.04 1698.97 1716.98 1717.04 1717.18 3262.36 3262.46 3262.72 3268.84 3268.95 3269.05 3276.31 3276.50 3276.61 3284.13 3284.34 3284.36 3291.68 3291.83 3292.03 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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