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,-.0207,4.0489;/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 TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.100000 ScalDFX 0.900000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 5.200000 RI-approximation to the Coulomb term is turned on functions 498 RIJ-COSX (HFX calculated with COS-X)) on IntName NICS2_cop3p5_TPSShD4 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 tpssh 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,-.0207,4.0489;/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 1408 Cavity Volume 1506.2928 Cavity Surface-area 756.5957 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -4114.32775984138334 1818.74054465167706 -5933.02006632832672 -9348.97469275866388 3415.95462643033716 -0.05295423690639 -8222.41873108168147 4108.09097124029722 2.00151817197933 74.000001556587 74.000001556587 148.000003113175 -216.045939694630 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 -7544.9611 -2092.6984 -2092.6767 -2092.6534 -2092.6187 -2092.6056 -2092.3468 -2092.3431 -2092.3370 -888.7285 -769.5294 -769.5215 -769.4875 -175.9478 -175.9290 -175.9084 -175.8780 -175.8664 -175.5929 -175.5887 -175.5832 -125.5734 -125.5575 -125.5531 -125.5400 -125.5311 -125.5178 -125.5110 -125.4985 -125.4929 -125.4862 -125.4860 -125.4744 -125.4712 -125.4423 -125.4314 -125.2069 -125.2015 -125.1975 -125.1937 -125.1915 -125.1842 -125.1795 -125.1684 -125.1637 -99.1433 -63.3242 -63.2332 -63.2172 -18.9300 -18.3642 -16.2923 -16.2754 -12.6509 -12.6490 -12.0619 -12.0597 -9.2148 -8.9098 -7.9025 -7.3503 -7.3451 -7.2884 -7.2753 -6.8046 -6.6983 -6.6956 -6.1803 -6.1445 -5.5478 -5.5387 -4.9534 -4.8556 -4.8249 -1.6106 -1.6047 -1.4021 -1.3917 -0.2453 -0.1922 0.0135 0.3480 0.4137 0.5189 0.5532 -1.0000000 0 1 2 3 4 5 6 7 8 9 P P P P P P P P Co H -0.173675 -0.161752 -0.179425 -0.161160 -0.163990 -0.209059 -0.218871 -0.212688 0.480621 0.000000 0 1 2 3 4 5 6 7 8 9 P P P P P P P P Co H 0.213763 0.189762 0.217348 0.196725 0.203780 0.231436 0.232888 0.232105 -2.717808 -0.000000 0 1 2 3 4 5 6 7 8 9 P P P P P P P P Co H 15.1737 15.1618 15.1794 15.1612 15.1640 15.2091 15.2189 15.2127 26.5194 -0.0000 15.0000 15.0000 15.0000 15.0000 15.0000 15.0000 15.0000 15.0000 27.0000 0.0000 -0.1737 -0.1618 -0.1794 -0.1612 -0.1640 -0.2091 -0.2189 -0.2127 0.4806 0.0000 3.1855 3.2320 3.1851 3.2117 3.1968 3.0886 3.0858 3.0868 4.0853 -0.0000 3.1855 3.2320 3.1851 3.2117 3.1968 3.0886 3.0858 3.0868 4.0853 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.2697 0.1012 0.1054 1.2091 0.4463 1.2523 0.1108 0.1089 0.3863 1.2222 0.1036 0.4609 1.2853 0.3968 0.4133 1.1521 1.1456 0.6741 1.1569 0.6454 0.6621 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 -0.048435354 -4114.376195195347 -0.001048459 0.000259213 -0.000789246 0.005921846 0.001349547 0.007271393 -0.465945183 -0.079867218 -0.545812400 SCF 0.545861404 1.387469425 0 1 2 3 4 5 6 7 8 9 P P P P P P P P Co H 970.061 969.645 970.123 969.707 969.835 971.309 971.308 971.315 2169.754 -0.761 -925.965 -921.615 -925.887 -923.666 -925.032 -423.469 -428.477 -425.411 -2983.170 4.921 44.096 48.029 44.236 46.041 44.803 547.840 542.831 545.904 -813.417 4.160