Orca 6.1.x STABLE 1 2 3 4 7s4p1d 4s 24s23p14d7f 7s4p1d 3s2p1d 2s 11s7p7d2f 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 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 C H C C C H C C C H C C C H C C H C H C H C H C C C H C H C H C H C C H C H C H C H C C C H C H C H C H Ir N N N N H H C C C H H H C H H H C H H H C H H H C H H H C H H H 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 2 3 4 4 4 4 2 2 1 1 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 728.6718000000002 AuxInfo=1/0/N:62,66,82,70,74,78,12,3,13,1,9,5,11,4,8,7,61,60,55,54;18,20,16,28,30,22,15,26,32,24,25,56;37,39,35,47,49,41,34,45,51,43,44,57;53/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20);;;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19-1,20-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12-1;/rA:85nC3HC3C3C3HC3C3C3HC3C3C3HC3C3HC3HC3HC3HC3C3C3HC3HC3HC3HC3C3HC3HC3HC3HC3C3C3HC3HC3HC3HIrNNNNHHCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s1;s3;s4;s5;s5;s7;s8;s9;s9;s11;s12;s13;;s15;s16;s16;s18;s18;s20;s20;s22;s15s22;s24;s25;s26;s26;s28;s28;s30;s30;s32;;s34;s35;s35;s37;s37;s39;s39;s41;s34s41;s43;s44;s45;s45;s47;s47;s49;s49;s51;s15s34;s1s7s53;s8s13s53;s25s32s53;s44s51s53;s3;s12;s4;s11;s61;s62;s62;s62;s61;s66;s66;s66;s60;s70;s70;s70;s60;s74;s74;s74;s60;s78;s78;s78;s61;s82;s82;s82;/rC:-1.4918,2.6838,-.2581;-.616,3.0424,-.3432;-2.5794,3.5533,-.2269;-3.8329,2.9989,-.1096;-3.9849,1.6252,-.0029;-4.8487,1.2467,.1005;-2.8605,.8051,-.0501;-2.9375,-.6635,.072;-4.0999,-1.3701,.1953;-4.9305,-.9181,.2817;-4.053,-2.7264,.195;-2.806,-3.4171,.1409;-1.7043,-2.6004,.0493;-.8588,-3.0308,.0147;1.4053,1.3957,-.1542;2.0592,2.0726,.8839;1.8756,1.8209,1.7811;2.9811,3.1153,.6352;3.4083,3.5691,1.3562;3.2556,3.4663,-.6927;3.8549,4.1772,-.8869;2.6561,2.7753,-1.7051;2.8832,2.9957,-2.6021;1.728,1.7659,-1.4883;1.0782,.9344,-2.4848;1.2915,1.1489,-3.8692;1.8177,1.8744,-4.1876;.6958,.2495,-4.7331;.8368,.3344,-5.6683;-.1203,-.794,-4.2376;-.5267,-1.4203,-4.8233;-.3037,-.8668,-2.8666;-.824,-1.5774,-2.5082;1.4392,-1.3517,.3375;2.2011,-2.0859,-.5709;2.0068,-1.9997,-1.4965;3.2163,-2.9227,-.195;3.6989,-3.4165,-.8487;3.5382,-3.045,1.1573;4.2395,-3.6309,1.4225;2.8514,-2.3289,2.1079;3.0969,-2.3927,3.0247;1.7861,-1.4982,1.7168;.9694,-.733,2.6385;1.1159,-.7121,4.0019;1.8038,-1.2216,4.4164;.2623,.0562,4.7724;.3512,.0653,5.7183;-.7094,.7951,4.1697;-1.3076,1.3254,4.681;-.7957,.7532,2.7994;-1.4557,1.2878,2.3706;;-1.6442,1.3679,-.1712;-1.6931,-1.2786,.0042;.2243,.0216,-2.0415;0,0,2.041;-2.4437,4.6227,-.2924;-2.7335,-4.4943,.1696;-5.0761,3.9076,-.0987;-5.3659,-3.5294,.2506;-5.099,-5.045,.1938;-5.7341,-5.5889,.9023;-5.299,-5.4482,-.8055;-4.0564,-5.2761,.4403;-6.2894,-3.1765,-.9302;-5.7174,-3.0246,-1.8526;-7.0165,-3.9742,-1.1203;-6.8522,-2.2565,-.7355;-5.1843,4.7255,-1.3991;-4.2255,4.7615,-1.9287;-5.923,4.292,-2.0828;-5.4884,5.7587,-1.1965;-6.3706,3.0852,.0409;-7.089,3.3348,-.7482;-6.1691,2.0099,-.0242;-6.8598,3.2715,1.0037;-5.0314,4.9048,1.074;-5.942,5.5133,1.1152;-4.937,4.3866,2.035;-4.1806,5.5896,.9832;-6.1434,-3.2438,1.5489;-7.0952,-2.7415,1.3418;-6.3696,-4.1694,2.0904;-5.5696,-2.5984,2.2238;/R:/0/N:62,66,82,70,74,78,20,39,18,37,28,47,30,49,22,41,16,35,26,45,12,3,32,51,13,1,9,5,11,4,24,43,15,34,25,44,8,7,61,60,53,56,57,55,54/E:(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)(42,43)(44,45)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3 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 3670 RIJ-COSX (HFX calculated with COS-X)) on IntName Irppy2dtbbpy-2red HFTyp UHF Charge 0 Mult 2 NEL 385 Dim 777 ENuc 8607.0631603796 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 100 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 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 300 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 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 3670 RIJ-COSX (HFX calculated with COS-X)) on IntName Irppy2dtbbpy-2red HFTyp UHF Charge 0 Mult 2 NEL 385 Dim 777 ENuc 8573.1763021585 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 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 300 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 PBE0 D4 DLU-X2C x2c-SV(P)all x2c/J Opt Freq UNO NormalPrint CPCM(acetonitrile) pal nprocs=20 end %maxcore 1000 %basis newgto Ir "x2c-TZVPall" end end 6 1 6 6 6 1 6 6 6 1 6 6 6 1 6 6 1 6 1 6 1 6 1 6 6 6 1 6 1 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Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6731 Cavity Volume 4829.1057 Cavity Surface-area 2212.7094 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 2.3s -19596.40354413244495 8607.06316037957004 -28203.44240597666794 -44011.33499385090545 15807.89258787423569 -0.02424333507872 -46928.59596454582061 27332.19242041337566 1.71697151998303 193.000008323213 191.999998269658 385.000006592871 -447.559119953796 -15.133829626052 -462.692949579848 0.760272 0.5 0.750000 0.010272 QR-MO GENERATION Dim = 777 Mult = 2 NEl = 385 N(DOMO) = 192 N(SOMO) = 1 N(VMO) = 584 -0.138802754 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6756 Cavity Volume 4851.6310 Cavity Surface-area 2223.4348 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 2.3s 0.760607 0.5 0.750000 0.010607 -0.138435840 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6770 Cavity Volume 4876.0379 Cavity Surface-area 2235.0144 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 2.3s 0.761123 0.5 0.750000 0.011123 -0.138064788 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6760 Cavity Volume 4911.0738 Cavity Surface-area 2251.2594 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 2.3s 0.762145 0.5 0.750000 0.012145 -0.137724756 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6760 Cavity Volume 4929.7901 Cavity Surface-area 2260.8007 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 2.3s 0.762691 0.5 0.750000 0.012691 -0.137671570 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6778 Cavity Volume 4935.8816 Cavity Surface-area 2264.3577 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 2.4s 0.762819 0.5 0.750000 0.012819 -0.137631379 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6784 Cavity Volume 4937.1474 Cavity Surface-area 2267.9571 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 2.4s 0.762835 0.5 0.750000 0.012835 -0.137686214 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6792 Cavity Volume 4932.1006 Cavity Surface-area 2268.9788 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 2.3s 0.762774 0.5 0.750000 0.012774 -0.137772216 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6785 Cavity Volume 4929.3449 Cavity Surface-area 2267.9732 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 2.3s 0.762681 0.5 0.750000 0.012681 -0.137879016 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6801 Cavity Volume 4925.6644 Cavity Surface-area 2268.6482 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 2.3s 0.762652 0.5 0.750000 0.012652 -0.137898441 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6804 Cavity Volume 4927.4740 Cavity Surface-area 2268.3552 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 2.4s 0.762718 0.5 0.750000 0.012718 -0.137866208 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6793 Cavity Volume 4929.7103 Cavity Surface-area 2268.8945 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 2.3s 0.762822 0.5 0.750000 0.012822 -0.137848631 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6797 Cavity Volume 4932.7913 Cavity Surface-area 2270.0762 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 2.3s 0.762866 0.5 0.750000 0.012866 -0.137801835 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6806 Cavity Volume 4931.4390 Cavity Surface-area 2269.4911 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 2.3s 0.762866 0.5 0.750000 0.012866 -0.137827893 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6809 Cavity Volume 4931.7214 Cavity Surface-area 2269.6552 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 2.3s 0.762826 0.5 0.750000 0.012826 -0.137815732 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6804 Cavity Volume 4931.6251 Cavity Surface-area 2269.6273 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 2.3s 0.762802 0.5 0.750000 0.012802 -0.137825515 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6804 Cavity Volume 4931.9508 Cavity Surface-area 2269.7905 Calculating surface distance matrix done! ( 0.9s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 2.5s 0.762796 0.5 0.750000 0.012796 -0.137820880 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6800 Cavity Volume 4932.2008 Cavity Surface-area 2269.9065 Calculating surface distance matrix done! ( 0.9s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 2.4s 0.762795 0.5 0.750000 0.012795 -0.137822186 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6794 Cavity Volume 4932.4082 Cavity Surface-area 2270.0355 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 2.3s 0.762797 0.5 0.750000 0.012797 -0.137817893 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6796 Cavity Volume 4932.4073 Cavity Surface-area 2270.0650 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.6s) Overall time for CPCM initialization 2.3s 0.762798 0.5 0.750000 0.012798 -0.137821572 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6795 Cavity Volume 4932.3748 Cavity Surface-area 2270.0821 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 2.2s 0.762798 0.5 0.750000 0.012798 -0.137817691 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6799 Cavity Volume 4932.2118 Cavity Surface-area 2270.0350 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 2.3s 0.762798 0.5 0.750000 0.012798 -0.137821272 Epsilon 36.7630 Refrac 1.3442 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 C H Ir N 2.0400 1.3200 2.4000 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 6800 Cavity Volume 4932.2292 Cavity Surface-area 2270.0355 Calculating surface distance matrix done! ( 0.8s) Performing Cholesky decomposition & store done! 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