Orca 6.0.0 RELEASE 1 2 3 4 5 6 7s7p5d2f1g 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s4p3d2f1g 5s5p3d1f 5s3p2d1f 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 27 28 Ru Cl Cl O O N N C C H C C H H H C H H H C C H H H C C H H H 1 2 2 3 3 4 4 5 5 6 5 5 6 6 6 5 6 6 6 5 5 6 6 6 5 5 6 6 6 1 Ru ECP Def2-ECP 0 Ru 1 1 Ru ECP Def2-ECP 0 Ru 1 340.0844999999999 AuxInfo=1/1/N:12,16,9,8,11,4,5;21,20,6;26,25,7;2;3;1/E:(1,2)(4,5)(6,7);;;;;/CRV:3.3,4.3,5.3,6-1,7-1;2*2.2,3.1;;;/rA:29nRuClClOON2N2C3C3HC3CHHHCHHHC2CHHHC2CHHH/rB:s1;s1;s1;s1;s1;s1;s4;s8;s9;s5s9;s8;s12;s12;s12;s11;s16;s16;s16;s6;s20;s21;s21;s21;s7;s25;s26;s26;s26;/rC:;.025,.151,-2.3264;.0083,-.1494,2.318;1.3698,-1.4588,-.0382;1.3533,1.4594,.0747;-1.4163,-1.4748,-.1065;-1.4584,1.4382,.081;2.6284,-1.2521,0;3.2385,0,0;4.1879,.0014,-.0386;2.6314,1.2427,.0493;3.4911,-2.4794,.0678;3.847,-2.5786,.9751;4.2332,-2.3921,-.5667;2.9563,-3.2678,-.162;3.4684,2.4783,.0854;3.1064,3.1367,-.5435;4.3889,2.2567,-.1671;3.4593,2.8525,.9913;-2.1883,-2.2856,-.1889;-3.1863,-3.3399,-.2951;-3.8551,-3.2297,.4129;-2.7511,-4.213,-.1999;-3.6255,-3.2878,-1.1698;-2.3112,2.1806,.1122;-3.4222,3.1271,.142;-4.1105,2.8036,.76;-3.8032,3.2121,-.7565;-3.0976,4.0015,.4435;/R:/0/N:21,26,12,16,20,25,9,8,11,2,3,6,7,4,5,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/CRV:5.2,6.2,7.3,8.3,9.3,12.2,13.2 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 NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 971 RIJ-COSX (HFX calculated with COS-X)) on IntName inp_epr.orca HFTyp UHF Charge 0 Mult 2 NEL 147 Dim 725 ENuc 1564.9169908475 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) 1.000e-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 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 125 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 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 NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 971 RIJ-COSX (HFX calculated with COS-X)) on IntName inp_epr.orca HFTyp UHF Charge 0 Mult 2 NEL 147 Dim 725 ENuc 1560.9921205871 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 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-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 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 125 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 44 17 17 8 8 7 7 6 6 1 6 6 1 1 1 6 1 1 1 6 6 1 1 1 6 6 1 1 1 340.0844999999999 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Freq CPCM(chloroform) maxcore 5120 %pal nprocs 8 340.0844999999999 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340.0844999999999 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340.0844999999999 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340.0844999999999 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340.0844999999999 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340.0844999999999 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340.0844999999999 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( 0.0s) Cavity surface points 3023 Cavity Volume 2158.7932 Cavity Surface-area 1173.4961 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! 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