Orca 6.1.x STABLE 1 2 3 21s14p5d2f1g 24s18p10d4f2g 1s 10s6p5d2f1g 11s6p5d4f2g 1s 0 1 2 3 4 5 6 7 8 9 P P P P P P P P Co H 1 1 1 1 1 1 1 1 2 3 306.723288 AuxInfo=1/0/N:9;1,5,2,4,3;6;7;8;10/E:;(1,2)(3,4);;;;/CRV:;1.1,2.1,3-1,4-1,5-1;;;;/rA:10nP2PPPP2P1P1P1CoH0/rB:s1;s2;s3;s4;;;;s1s2s3s4s5s6s7s8;;/rC:-1.7799,-.2427,-1.3027;-.305,-1.7735,-1.2871;1.6249,-.8785,-1.3159;1.3326,1.2309,-1.2795;-.7545,1.625,-1.2819;-.9787,.7061,2.0489;-.0996,-1.2553,2.0489;1.1593,.4871,2.0489;.0253,-.0151,.1583;.027,-.0207,3.0489;/R:/0/N:9,6,7,8,1,5,2,4,3;10/E:(2,3,4)(5,6)(7,8);/CRV:1.8,2.1,3.1,4.1,5.2,6.2; 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 498 RIJ-COSX (HFX calculated with COS-X)) on IntName NICS1_cop3p5_PBE0D4 HFTyp RHF Charge -1 Mult 1 NEL 148 Dim 709 ENuc 1818.7405446517 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) 2.000e-06 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off 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 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 15 15 15 15 15 15 15 15 27 306.723288 AuxInfo=1/0/N:9;1,5,2,4,3;6;7;8/E:;(1,2)(3,4);;;/CRV:;1.1,2.1,3-1,4-1,5-1;;;/rA:9nP2PPPP2P1P1P1Co/rB:s1;s2;s3;s4;;;;s1s2s3s4s5s6s7s8;/rC:-1.7799,-.2427,-1.3027;-.305,-1.7735,-1.2871;1.6249,-.8785,-1.3159;1.3326,1.2309,-1.2795;-.7545,1.625,-1.2819;-.9787,.7061,2.0489;-.0996,-1.2553,2.0489;1.1593,.4871,2.0489;.0253,-.0151,.1583;/R:/0/N:9,6,7,8,1,5,2,4,3/E:(2,3,4)(5,6)(7,8)/CRV:1.8,2.1,3.1,4.1,5.2,6.2 -1 1 nmr pbe0 d4 def2-qzvppd def2/J defgrid3 verytightscf pal nprocs 8 end %maxcore 8000 %scf guess moread 306.723288 AuxInfo=1/0/N:9;1,5,2,4,3;6;7;8;10/E:;(1,2)(3,4);;;;/CRV:;1.1,2.1,3-1,4-1,5-1;;;;/rA:10nP2PPPP2P1P1P1CoH0/rB:s1;s2;s3;s4;;;;s1s2s3s4s5s6s7s8;;/rC:-1.7799,-.2427,-1.3027;-.305,-1.7735,-1.2871;1.6249,-.8785,-1.3159;1.3326,1.2309,-1.2795;-.7545,1.625,-1.2819;-.9787,.7061,2.0489;-.0996,-1.2553,2.0489;1.1593,.4871,2.0489;.0253,-.0151,.1583;.027,-.0207,3.0489;/R:/0/N:9,6,7,8,1,5,2,4,3;10/E:(2,3,4)(5,6)(7,8);/CRV:1.8,2.1,3.1,4.1,5.2,6.2; Epsilon 7.4257 Refrac 1.4050 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM P Co H 2.1200 1.9200 1.2000 Element-dependent radii Solvent: TETRAHYDROFURAN Soln 1.4050 Soln25 1.4044 Sola 0.0000 Solb 0.4800 Solg 39.4400 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) Cavity surface points 1380 Cavity Volume 1482.2918 Cavity Surface-area 741.3913 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -4112.89055993448892 1818.74054465167706 -5931.58288153278590 -9349.11601738101490 3417.53313584822899 -0.05294035478031 -8219.41999448178831 4106.52943454730030 2.00154902710149 74.000000208643 74.000000208643 148.000000417286 -178.772021582851 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -7559.5665 -2100.7032 -2100.6760 -2100.6472 -2100.6040 -2100.5871 -2100.2900 -2100.2873 -2100.2828 -896.0306 -776.5769 -776.5690 -776.5644 -179.5169 -179.4935 -179.4683 -179.4306 -179.4159 -179.1023 -179.0979 -179.0939 -128.7723 -128.7508 -128.7475 -128.7286 -128.7210 -128.7149 -128.7029 -128.6912 -128.6813 -128.6685 -128.6656 -128.6615 -128.6492 -128.6296 -128.6154 -128.3446 -128.3392 -128.3364 -128.3322 -128.3308 -128.3240 -128.3191 -128.3073 -128.3039 -101.6961 -65.4893 -65.3450 -65.3284 -20.1509 -19.5521 -17.3885 -17.3681 -13.5165 -13.5143 -12.9326 -12.9302 -9.9139 -9.7219 -8.5622 -7.9804 -7.9619 -7.9268 -7.9193 -7.3687 -7.3301 -7.3234 -6.6832 -6.6428 -6.1571 -6.1533 -5.8295 -5.4201 -5.3836 -1.2130 -1.2060 -1.0031 -0.9868 0.0795 0.1395 0.4074 0.6440 0.7094 0.7519 0.8099 -1.0000000 0 1 2 3 4 5 6 7 8 9 P P P P P P P P Co H -0.262055 -0.253238 -0.268274 -0.250429 -0.252040 -0.268301 -0.266553 -0.267322 1.088213 -0.000000 0 1 2 3 4 5 6 7 8 9 P P P P P P P P Co H 0.220299 0.195742 0.223928 0.202865 0.210097 0.231239 0.232664 0.231909 -2.748744 -0.000000 0 1 2 3 4 5 6 7 8 9 P P P P P P P P Co H 15.2621 15.2532 15.2683 15.2504 15.2520 15.2683 15.2666 15.2673 25.9118 0.0000 15.0000 15.0000 15.0000 15.0000 15.0000 15.0000 15.0000 15.0000 27.0000 0.0000 -0.2621 -0.2532 -0.2683 -0.2504 -0.2520 -0.2683 -0.2666 -0.2673 1.0882 -0.0000 3.0470 3.0714 3.0550 3.0543 3.0440 2.8870 2.8966 2.8897 2.5170 0.0000 3.0470 3.0714 3.0550 3.0543 3.0440 2.8870 2.8966 2.8897 2.5170 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.2955 0.1186 0.1233 1.2328 0.2138 1.2788 0.1313 0.1283 0.1339 1.2476 0.1211 0.2353 1.3090 0.1476 0.1687 1.1101 1.1053 0.5422 1.1123 0.5361 0.5394 0 1 0 2 0 3 0 4 0 8 1 2 1 3 1 4 1 8 2 3 2 4 2 8 3 4 3 8 4 8 5 6 5 7 5 8 6 7 6 8 7 8 -0.034713316 -4112.925273250843 -0.001048459 0.000149696 -0.000898763 0.005921846 0.001590425 0.007512271 -0.465945183 -0.178983604 -0.644928787 SCF 0.644973164 1.639391499 0 1 2 3 4 5 6 7 8 9 P P P P P P P P Co H 968.011 967.643 968.126 967.672 967.768 969.223 969.215 969.237 2161.342 9.952 -939.921 -954.374 -936.332 -951.349 -947.364 -404.266 -412.596 -407.579 -3448.623 14.079 28.089 13.269 31.794 16.323 20.404 564.957 556.619 561.657 -1287.281 24.031