Orca 6.0.x STABLE 1 2 3 4 8s7p6d1f 7s4p1d 4s1p 10s7p1d 6s4p3d1f 3s2p1d 2s1p 4s3p1d 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 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 H C C C H H 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 3 2 2 2 3 3 3 3 3 1 Au ECP Def2-ECP 0 Au 1 1 Au ECP Def2-ECP 0 Au 1 444.1329109999998 AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,39,40,4,28,35,38;12,13,15,11;1/E:(6,7)(8,9)(10,11);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,12.3,13.3,14.3;;/rA:45nAuC3C2C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHCCCHHHHH/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;s31;s33;s35;s38;s38s39;s38;s39;s39;s40;s40;/rC:.3143,-2.3595,.0111;.9774,-.5335,-.7706;.1557,.0008,-1.59;-.107,2.3089,-2.0409;.9554,1.7308,-2.67;1.9806,2.0614,-2.4877;-1.1467,.1395,-2.2894;-1.8995,-.4798,-1.7791;-1.0511,-.2317,-3.3207;-1.4572,1.6423,-2.2338;-.3487,-4.3834,.9385;-1.6103,-4.2002,2.2346;-1.0651,-5.5358,-.2715;1.9553,-.1464,-.4703;1.0539,-5.2952,1.7023;1.493,-4.6826,2.503;.6973,-6.2467,2.1247;1.8291,-5.4981,.9493;-1.2164,-3.5691,3.0443;-1.8865,-5.185,2.6407;-2.5039,-3.7172,1.8136;-1.9462,-5.076,-.742;-1.3638,-6.4718,.2241;-.3237,-5.7572,-1.0528;.8228,1.0635,-3.5253;-1.9688,2.0003,-3.1398;-2.107,1.8606,-1.3772;.0331,3.4312,-1.0911;-1.0731,4.2394,-.7812;1.26,3.7355,-.4788;-.9541,5.3179,.088;-2.0446,4.0413,-1.24;1.3693,4.8007,.4063;2.1422,3.1215,-.674;.2688,5.6178,.7057;-1.8386,5.9289,.2884;2.3328,5.0047,.8814;.4333,6.7531,1.6567;-.3142,8.0524,1.4667;-.6745,7.1532,2.6026;1.4491,6.844,2.0516;-1.0027,8.1159,.6185;.2275,8.9772,1.6825;-.3857,7.4478,3.6151;-1.614,6.5952,2.543;/R:/0/N:5,12,13,15,7,3,10,29,30,31,33,39,40,2,4,28,35,38,1,11/E:(2,3,4)(8,9)(10,11)(12,13)/CRV:1.3,6.2,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.4 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 2914 RIJ-COSX (HFX calculated with COS-X)) on IntName TSEF12 HFTyp RHF Charge 1 Mult 1 NEL 166 Dim 435 ENuc 1684.9639775774 Eh CNVDIIS on DIISMaxIt 0 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 0.001000 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0000 CNVZerner off CNVDamp on DampFac 0.8500 DampMax 0.9800 DampMin 0.0000 DampErr 0.0300 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 2914 RIJ-COSX (HFX calculated with COS-X)) on IntName TSEF12 HFTyp RHF Charge 1 Mult 1 NEL 166 Dim 435 ENuc 1676.7583886344 Eh CNVDIIS on DIISMaxIt 0 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 0.001000 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0000 CNVZerner off CNVDamp on DampFac 0.8500 DampMax 0.9800 DampMin 0.0000 DampErr 0.0300 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 slowconv pal nprocs 8 end %maxcore 8000 %basis NewGTO Au "def2-TZVP" end newecp Au "def2-ECP" end end %geom calc_hess true recalc_hess 5 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 1 6 6 6 1 1 1 1 1 444.1329109999998 AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,39,40,4,28,35,38;12,13,15,11;1/E:(6,7)(8,9)(10,11);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,12.3,13.3,14.3;;/rA:45nAuC3C2C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHCCCHHHHH/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;s31;s33;s35;s38;s38s39;s38;s39;s39;s40;s40;/rC:.3143,-2.3595,.0111;.9774,-.5335,-.7706;.1557,.0008,-1.59;-.107,2.3089,-2.0409;.9554,1.7308,-2.67;1.9806,2.0614,-2.4877;-1.1467,.1395,-2.2894;-1.8995,-.4798,-1.7791;-1.0511,-.2317,-3.3207;-1.4572,1.6423,-2.2338;-.3487,-4.3834,.9385;-1.6103,-4.2002,2.2346;-1.0651,-5.5358,-.2715;1.9553,-.1464,-.4703;1.0539,-5.2952,1.7023;1.493,-4.6826,2.503;.6973,-6.2467,2.1247;1.8291,-5.4981,.9493;-1.2164,-3.5691,3.0443;-1.8865,-5.185,2.6407;-2.5039,-3.7172,1.8136;-1.9462,-5.076,-.742;-1.3638,-6.4718,.2241;-.3237,-5.7572,-1.0528;.8228,1.0635,-3.5253;-1.9688,2.0003,-3.1398;-2.107,1.8606,-1.3772;.0331,3.4312,-1.0911;-1.0731,4.2394,-.7812;1.26,3.7355,-.4788;-.9541,5.3179,.088;-2.0446,4.0413,-1.24;1.3693,4.8007,.4063;2.1422,3.1215,-.674;.2688,5.6178,.7057;-1.8386,5.9289,.2884;2.3328,5.0047,.8814;.4333,6.7531,1.6567;-.3142,8.0524,1.4667;-.6745,7.1532,2.6026;1.4491,6.844,2.0516;-1.0027,8.1159,.6185;.2275,8.9772,1.6825;-.3857,7.4478,3.6151;-1.614,6.5952,2.543;/R:/0/N:5,12,13,15,7,3,10,29,30,31,33,39,40,2,4,28,35,38,1,11/E:(2,3,4)(8,9)(10,11)(12,13)/CRV:1.3,6.2,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.4 1 1 444.1329109999998 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AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,39,40,4,28,35,38;12,13,15,11;1/E:(6,7)(8,9)(10,11);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,12.3,13.3,14.3;;/rA:45nAuC3C2C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHCCCHHHHH/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;s31;s33;s35;s38;s38s39;s38;s39;s39;s40;s40;/rC:.3089,-2.4802,.028;1.0034,-.6402,-.6929;.1837,-.057,-1.4799;-.0733,2.3058,-1.8901;.9869,1.6977,-2.4964;2.0156,2.0229,-2.3253;-1.1205,.1295,-2.1633;-1.8781,-.5006,-1.6739;-1.0352,-.2026,-3.2089;-1.4215,1.6289,-2.0482;-.3794,-4.5307,.8738;-1.7116,-4.3947,2.1034;-1.0167,-5.6631,-.3978;1.9966,-.2909,-.3971;.9536,-5.4434,1.7071;1.3433,-4.8462,2.5442;.5753,-6.4033,2.0898;1.7712,-5.6316,.9963;-1.3739,-3.7796,2.95;-1.9955,-5.3933,2.4686;-2.5877,-3.9135,1.6453;-1.8802,-5.2033,-.9001;-1.3268,-6.6147,.0597;-.2351,-5.8561,-1.1468;.8514,1.0205,-3.3434;-1.9786,2.0151,-2.9154;-2.033,1.8146,-1.1563;.063,3.481,-1.0067;-1.0689,4.2245,-.6313;1.3141,3.9143,-.535;-.9548,5.3578,.1657;-2.0615,3.9302,-.9785;1.4222,5.0354,.2769;2.2214,3.3626,-.7896;.2933,5.7855,.6407;-1.8618,5.913,.4203;2.4077,5.3427,.6376;.4564,6.9874,1.5054;-.4294,8.1999,1.3401;-.571,7.344,2.5548;1.4972,7.1927,1.7715;-1.213,8.1489,.5781;.0415,9.1812,1.4431;-.1993,7.7252,3.5098;-1.4526,6.7004,2.633;/R:/0/N:5,12,13,15,7,3,10,29,30,31,33,39,40,2,4,28,35,38,1,11/E:(2,3,4)(8,9)(10,11)(12,13)/CRV:1.3,6.2,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.4 -1177.10979681915296 1684.96397757741966 -2861.99522071070396 -4984.56026500994813 2122.56504429924416 -0.06949098016065 -2254.41660190297443 1077.30680508382125 2.09264119679219 83.000002648728 83.000002648728 298.15 1.00 469.34 0.00094421 -1176.72509925 -1176.72509925 -0.07652305 -1176.80162231 0.32730544 298.15 1.00 469.34 0.00094421 -1176.72518323 298.15 1.00 469.34 0.00094421 -1176.72601716 298.15 1.00 469.34 0.00094421 -1176.72511733 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 3522 Cavity Volume 2320.6142 Cavity Surface-area 1355.9274 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 -2100.8057 -282.6363 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