Orca 5.0.4 RELEASE 1 2 3 4 5 6 7s4p1d 7s4p1d 4s1p 10s7p1d 7s4p1d 7s6p5d1f 3s2p1d 3s2p1d 2s1p 4s3p1d 3s2p1d 6s3p2d1f 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 C C C C C N H H H C H C H H P P C O C C C C C C O Re N C H H H H H H H H H H H H H H H 1 1 1 1 1 2 3 3 3 1 3 1 3 3 4 4 1 5 1 1 1 1 1 1 5 6 2 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 1 Re ECP Def2-ECP 25 Re 1 488.32722199999995 AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2289,.3799,1.7848;1.1989,1.2265,2.8817;-.0285,1.8032,3.2481;-1.158,1.5331,2.5126;-1.0863,.6788,1.3765;.123,.1106,1.0517;-.085,2.4616,4.1189;2.1097,1.4186,3.4491;-2.1236,1.9646,2.7821;-2.1942,.4726,.51;-3.1645,.8513,.8517;2.5009,-.2893,1.35;2.5038,-1.3327,1.7127;3.3848,.2159,1.7683;-2.1092,-.9919,-.5264;2.5303,-.4301,-.4987;.3861,-1.7367,-2.6343;.4603,-2.1733,-3.7069;-1.1646,1.7213,-1.1257;-3.2702,-.7049,-1.9104;-2.8962,-2.3795,.3735;3.1683,1.1928,-1.0504;3.9067,-1.583,-.8247;.5497,-2.7069,-.1205;.7173,-3.7454,.378;.2675,-.9908,-.8761;-.2886,1.0374,-1.5327;-1.9092,2.978,-1.0583;3.2427,1.1921,-2.1475;4.1508,1.4255,-.6123;2.4379,1.9629,-.7636;4.0356,-1.6773,-1.9127;3.636,-2.5718,-.4274;4.8506,-1.2425,-.3723;-2.9645,2.8106,-1.3147;-1.4705,3.7083,-1.7564;-1.8651,3.3766,-.0345;-2.8716,.0884,-2.5569;-4.2689,-.4204,-1.5441;-3.3514,-1.6265,-2.5049;-2.8743,-3.285,-.2512;-3.9364,-2.1436,.6448;-2.3159,-2.5741,1.2861;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4 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 1353 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-18_ieip_freq HFTyp RHF Charge 0 Mult 1 NEL 186 Dim 439 ENuc 2474.2178365144 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. 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