Orca 6.1.x STABLE 1 2 3 4 5 8s7p6d1f 11s6p2d 5s1p 14s9p3d 11s6p2d 6s4p3d1f 5s3p2d 3s1p 5s5p2d 5s3p2d 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 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 F F F 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 5 5 5 1 Au ECP Def2-ECP 0 Au 1 1 Au ECP Def2-ECP 0 Au 1 477.1067205999998 AuxInfo=1/0/N:2,5,3,7,31,10,29,35,30,4,28,33,38,39,40,41;12,13,15,11;1/E:(14,15,16);(1,2,3);/CRV:1.2,2.3,3.2,5.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:41nAuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHCFFF/rB:;s1s2;;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;s35;s33;s38;s38;s38;/rC:-.0026,-2.1552,.2072;1.2963,.1261,.8986;.1922,-.361,1.305;.6386,2.1807,2.2533;1.9583,1.8825,2.0892;2.4612,1.2082,2.7871;-.8138,.1588,2.266;-1.2031,-.631,2.9237;-1.6703,.5416,1.6871;-.1825,1.2976,3.1273;-.3337,-4.1579,-.918;-.0467,-4.0383,-2.7084;.7546,-5.4939,-.341;2.1681,.1687,.2534;-2.0231,-4.8027,-.7407;-2.7429,-4.0704,-1.1339;-2.1253,-5.7482,-1.2942;-2.2419,-4.9782,.3225;-.7349,-3.2994,-3.1438;-.2125,-5.0165,-3.1845;.9868,-3.7134,-2.8964;1.8052,-5.205,-.488;.5492,-6.4178,-.9025;.5832,-5.673,.7302;2.5976,2.4654,1.4204;-1.0037,1.8334,3.6221;.4499,.8422,3.9015;-.041,3.2139,1.4272;-1.1184,3.9504,1.9449;.3777,3.4743,.1169;-1.7473,4.9277,1.1793;-1.4597,3.7763,2.9675;-.2641,4.4462,-.6491;1.1968,2.8993,-.3218;-1.3264,5.1805,-.1246;-2.5767,5.4981,1.6032;-1.8244,5.9409,-.7289;.2211,4.6751,-2.0568;.1676,3.5497,-2.7856;1.4998,5.0805,-2.0781;-.4959,5.5983,-2.7026;/R:/0/N:5,2,12,13,15,31,29,35,10,7,30,4,3,28,33,38,1,39,40,41,11/E:(3,4,5)(18,19,20)/CRV:1.3,2.2,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2,21.4 Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 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 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1291 RIJ-COSX (HFX calculated with COS-X)) on IntName TSEG3 HFTyp RHF Charge 1 Mult 1 NEL 176 Dim 646 ENuc 1946.8445541529 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) 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 Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 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 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1291 RIJ-COSX (HFX calculated with COS-X)) on IntName TSEG3 HFTyp RHF Charge 1 Mult 1 NEL 176 Dim 646 ENuc 1961.2783828378 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 optts freq wb97x-d3bj def2-tzvp(-f) def2/J tightopt verytightscf pal nprocs 8 end %maxcore 8000 %basis NewGTO Au "def2-TZVP" end newecp Au "def2-ECP" end end %geom calc_hess true trust 0.2 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 9 9 9 477.1067205999998 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AuxInfo=1/0/N:2,5,3,7,31,10,29,35,30,4,28,33,38,39,40,41;12,13,15,11;1/E:(14,15,16);(1,2,3);/CRV:1.2,2.3,3.2,5.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:41nAuC2C3C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHCFFF/rB:;s1s2;;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;s35;s33;s38;s38;s38;/rC:.0003,-2.1182,.2348;1.2953,.1691,.963;.2082,-.3446,1.3557;.648,2.1696,2.2851;1.9684,1.8942,2.1402;2.4693,1.2438,2.8478;-.7943,.1553,2.3273;-1.1567,-.6362,2.9839;-1.652,.5306,1.7627;-.1627,1.3019,3.1794;-.334,-4.0669,-.9232;-.0444,-3.909,-2.7016;.7392,-5.4183,-.3819;2.141,.2253,.3017;-2.0194,-4.704,-.7684;-2.7246,-3.9638,-1.1506;-2.1199,-5.6316,-1.3367;-2.2414,-4.8945,.2832;-.7189,-3.1569,-3.1147;-.2211,-4.8683,-3.1939;.9861,-3.5939,-2.8756;1.7832,-5.1302,-.5178;.5294,-6.3175,-.966;.563,-5.6209,.676;2.5942,2.463,1.4613;-.9752,1.8418,3.665;.4752,.8578,3.9435;-.041,3.1695,1.4308;-1.1159,3.9125,1.9272;.3725,3.3853,.118;-1.7495,4.8583,1.135;-1.4493,3.7701,2.948;-.2758,4.3243,-.6728;1.1878,2.8064,-.2999;-1.3362,5.0686,-.1743;-2.5734,5.4352,1.5389;-1.8364,5.8,-.7965;.1973,4.4995,-2.0907;.0797,3.3557,-2.8046;1.5036,4.8451,-2.1474;-.4859,5.4464,-2.757;/R:/0/N:5,2,12,13,15,31,29,35,10,7,30,4,3,28,33,38,1,39,40,41,11/E:(3,4,5)(18,19,20)/CRV:1.3,2.2,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.2,21.4 -1398.88530708426811 1946.84455415285333 -3345.64824339314873 -5819.96354049570982 2474.31529710256109 -0.07684850716429 -2702.80216272808866 1303.91685564382033 2.07283321097460 88.000016965349 88.000016965349 176.000033930698 -105.533030273586 -0.110485237 298.15 1.00 497.27 -1398.65153478 0.00094421 -1398.65059057 0.00000000 0.03282949 0.01718340 0.02114289 0.07115578 -1398.65059057 -0.07115578 -1398.72174635 0.27404597 -0.111461089 -0.111647338 -0.111580214 -0.111597552 -0.111554537 -0.111570556 -0.111575891 -0.111624936 -0.111659170 -0.111633809 -0.111638049 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 Au C H P F 2.1700 1.8500 1.2000 2.1200 1.7300 Element-dependent radii Solvent: DICHLOROMETHANE Soln 1.4242 Soln25 1.4212 Sola 0.1000 Solb 0.0500 Solg 39.1500 Solc 0.0000 Solh 0.6670 Calculating surface done! ( 0.0s) Cavity surface points 3309 Cavity Volume 2294.4121 Cavity Surface-area 1326.4123 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) 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 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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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 F F F 0.121969 -0.181485 -0.057362 0.207074 -0.320542 0.170354 -0.195021 0.164316 0.159330 -0.269887 0.661231 -0.587908 -0.584178 0.226130 -0.591571 0.178648 0.169289 0.178363 0.178584 0.168834 0.177870 0.177928 0.168814 0.178270 0.176438 0.162239 0.145986 0.329277 -0.289596 -0.424720 -0.099078 0.141884 0.339175 0.153068 -0.239111 0.133923 0.143311 0.453533 -0.211106 -0.210462 -0.203813 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 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 F F F 0.274529 0.012670 -0.316549 -0.084176 -0.101390 0.143430 -0.183571 0.148735 0.155422 -0.153584 0.640661 -0.432340 -0.432614 0.161095 -0.432175 0.126502 0.121701 0.126420 0.126453 0.121594 0.126258 0.126252 0.121520 0.126307 0.136251 0.147787 0.147045 -0.092732 -0.067102 -0.036653 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