Orca 6.0.x STABLE 1 2 3 4 5 8s7p6d1f 7s4p1d 4s1p 10s7p1d 7s4p1d 6s4p3d1f 3s2p1d 2s1p 4s3p1d 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H O C H H H O C H H H 1 2 2 2 2 3 2 3 3 2 4 2 2 3 2 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 3 2 3 2 3 5 2 3 3 3 5 2 3 3 3 1 Au ECP Def2-ECP 0 Au 1 1 Au ECP Def2-ECP 0 Au 1 464.1210109999998 AuxInfo=1/0/N:2,5,38,43,3,7,10,30,33,29,4,28,35,31,37,42;12,13,15,11;1/E:;(1,2,3);/CRV:1.2,2.3,5.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3;;/rA:46nAuC3C2C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HOCHHHOCHHH/rB:s1;s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s33;s35;s37;s38;s38;s38;s31;s42;s43;s43;s43;/rC:.2769,-2.541,.1654;1.2514,-.6973,-.012;1.0486,-.0996,-1.1242;1.0867,2.217,-1.5266;2.3158,1.63,-1.4656;3.0533,1.9223,-.714;.3741,.0979,-2.4334;-.5319,-.5248,-2.4743;1.0431,-.2275,-3.2439;.0827,1.6042,-2.485;-.7731,-4.5917,.4627;-2.5723,-4.5291,.2089;-.1754,-5.8827,-.6691;1.8814,-.3468,.8107;-.5463,-5.2717,2.1331;-.9604,-4.5732,2.8747;-1.0571,-6.2422,2.2225;.5263,-5.4055,2.3346;-3.0205,-3.8156,.9153;-3.0136,-5.5248,.367;-2.7883,-4.1946,-.8161;-.3439,-5.5683,-1.7092;-.7082,-6.8276,-.4839;.9028,-6.0374,-.5179;2.6956,1.0061,-2.2786;.1725,2.0181,-3.5006;-.9371,1.8031,-2.1319;.6692,3.3023,-.6116;-.372,4.1675,-.9842;1.3014,3.5024,.6272;-.7551,5.2166,-.1512;-.8787,4.0364,-1.9433;.902,4.5373,1.4666;2.1001,2.8313,.9514;-.1232,5.4017,1.0777;1.3949,4.6696,2.433;-.5258,6.4695,1.9394;.2297,6.4148,3.1524;.0444,5.4838,3.6462;1.2724,6.4978,2.9271;-.0625,7.2218,3.7913;-1.8038,6.0984,-.5604;-2.2653,5.7205,-1.8601;-2.6856,4.7375,-1.8175;-3.0113,6.4134,-2.1891;-1.4443,5.728,-2.5462;/R:/0/N:5,38,43,12,13,15,7,3,10,30,33,2,29,4,28,35,31,1,37,42,11/E:(4,5,6)/CRV:1.3,8.2,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.4 Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 3025 RIJ-COSX (HFX calculated with COS-X)) on IntName TSEF17 HFTyp RHF Charge 1 Mult 1 NEL 176 Dim 449 ENuc 1882.9766714943 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 WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 3025 RIJ-COSX (HFX calculated with COS-X)) on IntName TSEF17 HFTyp RHF Charge 1 Mult 1 NEL 176 Dim 449 ENuc 1870.2501068385 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 optts freq wb97x-d3 def2-svp autoaux tightscf pal nprocs 8 end %maxcore 8000 %basis NewGTO Au "def2-TZVP" end newecp Au "def2-ECP" end end %geom calc_hess true end %cpcm smd true smdsolvent "dichloromethane" end 79 6 6 6 6 1 6 1 1 6 15 6 6 1 6 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 8 6 1 1 1 8 6 1 1 1 464.1210109999998 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-1289.29654452112959 1882.97667149433096 -3172.19223228161127 -5534.84610073155363 2362.65386844994237 -0.07692873243276 -2478.40236511556486 1189.10582059443550 2.08425719746003 88.000019696322 88.000019696322 298.15 1.00 489.33 0.00094421 -1288.90932598 -1288.90932598 -0.07323501 -1288.98256099 0.33389569 Epsilon 8.9300 Refrac 1.4242 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 Solvent: DICHLOROMETHANE Soln 1.4242 Soln25 1.4212 Sola 0.1000 Solb 0.0500 Solg 39.1500 Solc 0.0000 Solh 0.6670 Scheme Element-dependent radii Calculating surface done! ( 0.0s) Cavity surface points 3634 Cavity Volume 2472.0978 Cavity Surface-area 1413.0291 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 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 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H O C H H H O C H H H 0.062967 -0.328378 -0.036337 -0.129847 -0.080591 0.085583 0.104035 0.107677 0.098084 0.074418 0.102966 -0.175272 -0.175127 0.144847 -0.174191 0.104426 0.093953 0.104260 0.104535 0.094470 0.103026 0.103028 0.094142 0.104434 0.119258 0.087547 0.082594 0.060882 -0.185599 -0.060692 0.207636 0.039262 -0.154722 0.038329 0.197101 0.042040 -0.323942 0.110437 0.059888 0.060369 0.072487 -0.334873 0.112933 0.054999 0.070459 0.056498 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 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H O C H H H O C H H H -0.220730 -0.164688 0.148246 0.053979 -0.030288 0.044480 -0.018039 0.075295 0.063377 -0.016866 0.755878 -0.183418 -0.183211 0.100806 -0.182607 0.055548 0.047890 0.055553 0.055382 0.047841 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