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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 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4356 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName mab18+NCMe-0e HFTyp UHF Charge 2 Mult 5 NEL 392 Dim 843 ENuc 8865.5367732536 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 100 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF 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 CNVRico off 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 TolErr 5.000e-07 Smallest eigenvalue 1.912e-04 Time for diagonalization 0.273 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.131 sec Total time needed 0.410 sec 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 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4356 RIJ-COSX (HFX calculated with COS-X)) on Scalar relativistic method Douglas-Kroll-Hess Order of DKH procedure Order 2 Mode of DKH-treatment V=V(e,N) Speed of light used Velit 137.035989 Cutoff-constant Eps 1e-10 IntName mab18+NCMe-0e HFTyp UHF Charge 2 Mult 5 NEL 392 Dim 843 ENuc 8831.9575529541 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF 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 CNVRico off 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 TolErr 5.000e-07 Smallest eigenvalue 1.925e-04 Time for diagonalization 0.200 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.133 sec Total time needed 0.340 sec PBE0 D4 DKH2 RIJCOSX DKH-def2-SV(P) def2-tzvp/c Opt Freq UNO UCO NormalPrint CPCM(acetonitrile) pal nprocs=16 end %maxcore 3000 %basis newgto Fe "DKH-def2-TZVP" end end 26 15 15 15 7 6 6 1 6 1 6 6 1 6 6 1 1 1 6 6 1 6 1 6 6 1 6 6 1 1 1 6 6 1 6 1 6 6 1 6 6 1 1 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AuxInfo=1/0/N:47,51,57,61,67,71,77,81,87,91,97,101,15,28,41,9,22,35,7,20,33,12,25,38,45,55,65,75,85,95,11,24,37,6,19,32,14,27,40,5,2,3,4;107,105,106;1/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)(41,42,43);;/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3;2.2,3.1;/rA:110nFePPPNC3C3HC3HC3C3HC3CHHHC3C3HC3HC3C3HC3CHHHC3C3HC3HC3C3HC3CHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHCHCHHHCHHHC2N2CHHH/rB:;;;;s5;s6;s7;s7;s9;s9;s11;s12;s2s6s12;s11;s15;s15;s15;s5;s19;s20;s20;s22;s22;s24;s25;s3s19s25;s24;s28;s28;s28;s5;s32;s33;s33;s35;s35;s37;s38;s4s32s38;s37;s41;s41;s41;s2;s45;s45;s47;s47;s47;s45;s51;s51;s51;s2;s55;s55;s57;s57;s57;s55;s61;s61;s61;s3;s65;s65;s67;s67;s67;s65;s71;s71;s71;s3;s75;s75;s77;s77;s77;s75;s81;s81;s81;s4;s85;s85;s87;s87;s87;s85;s91;s91;s91;s4;s95;s95;s97;s97;s97;s95;s101;s101;s101;;s1s105;s105;s107;s107;s107;/rC:-.3214,1.452,2.6442;-1.0857,-.7771,1.9189;-1.9428,3.1873,2.1309;1.8982,2.1422,1.8294;-.4914,1.5292,.0343;.0863,.2834,-.3921;.878,.2219,-1.5399;1.0726,1.1277,-2.1111;1.4201,-.989,-1.9604;2.0412,-1.011,-2.8564;1.1657,-2.1749,-1.2639;.3589,-2.1004,-.1235;.1558,-3.0208,.4236;-.1688,-.8913,.3391;1.7587,-3.4832,-1.7008;1.9631,-3.4888,-2.779;1.091,-4.3227,-1.4675;2.7125,-3.67,-1.1839;-1.9079,1.6391,-.1993;-2.501,.9657,-1.2701;-1.8892,.3416,-1.919;-3.8656,1.0797,-1.5073;-4.308,.5353,-2.3423;-4.6741,1.8889,-.6992;-4.0656,2.5681,.3604;-4.692,3.1908,.9984;-2.6982,2.4496,.6372;-6.1468,2.0144,-.9617;-6.3344,2.4161,-1.9679;-6.6284,2.679,-.2341;-6.641,1.0337,-.9087;.2446,2.7008,-.3617;-.197,3.4757,-1.4379;-1.0892,3.1772,-1.9852;.4755,4.6367,-1.7999;.1029,5.2301,-2.6352;1.6165,5.0522,-1.1032;2.0579,4.2567,-.0426;2.9367,4.587,.5049;1.3953,3.0859,.3459;2.3452,6.3073,-1.4871;3.1137,6.5654,-.7482;1.653,7.1558,-1.5767;2.8403,6.1891,-2.4624;-.4307,-2.1901,2.9425;-.6332,-3.1163,2.3843;1.0748,-2.0178,3.1278;1.2859,-1.1245,3.7323;1.6217,-1.9317,2.182;1.4781,-2.8846,3.6708;-1.1018,-2.2856,4.3142;-.5496,-3.0159,4.9231;-2.1401,-2.6221,4.263;-1.0756,-1.3257,4.846;-2.8688,-1.1276,1.4583;-3.1943,-.172,1.0264;-2.9949,-2.2104,.3927;-2.6016,-3.1744,.747;-2.4743,-1.9455,-.5356;-4.0587,-2.3535,.1512;-3.7701,-1.4287,2.6548;-4.8146,-1.2575,2.3579;-3.5634,-.7966,3.5264;-3.6867,-2.4788,2.9616;-3.3364,3.3676,3.3427;-4.1238,3.9643,2.8596;-3.8893,1.9883,3.6887;-3.1298,1.3715,4.1898;-4.2446,1.4448,2.8048;-4.7382,2.095,4.3793;-2.8767,4.1043,4.601;-3.6626,4.0305,5.3662;-2.6983,5.1696,4.4184;-1.96,3.6671,5.0219;-1.3793,4.8875,1.6184;-.7562,4.6708,.7416;-2.5324,5.7782,1.171;-3.198,6.0373,2.0062;-3.1325,5.306,.3814;-2.1284,6.7174,.7654;-.4899,5.5557,2.665;.0768,6.3688,2.1896;.2327,4.8583,3.1078;-1.0743,5.9944,3.482;2.8561,3.3614,2.875;2.3059,4.298,2.6987;4.3233,3.5956,2.516;4.6916,4.447,3.1067;4.4901,3.8335,1.4598;4.9487,2.7313,2.767;2.7079,3.014,4.3567;3.1175,2.0223,4.5917;1.659,3.0386,4.6743;3.2565,3.7526,4.9589;3.0183,.7695,1.2335;2.2971,.0302,.8586;3.93,1.1558,.0747;4.6963,1.8817,.3727;3.3657,1.5764,-.7672;4.4463,.2544,-.2875;3.7791,.1266,2.3924;4.1923,-.836,2.0591;3.1375,-.0707,3.2598;4.6191,.7463,2.7278;-.2762,1.1997,5.834;-.274,1.3037,4.6837;-.2779,1.0682,7.2696;.6649,1.46,7.6741;-.3789,.0093,7.5421;-1.1175,1.6362,7.6913;/R:/0/N:47,51,57,61,67,71,77,81,87,91,97,101,15,28,41,9,22,35,7,20,33,12,25,38,45,55,65,75,85,95,11,24,37,6,19,32,14,27,40,5,2,3,4;107,105,1,106/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)(41,42,43);/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3;2.2,3.1,4.2 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5368 GEPOL Volume 5871.7377 GEPOL Surface-area 2474.1342 Calculating surface distance matrix done! ( 0.9s) Performing Cholesky decomposition & store done! ( 2.7s) Overall time for CPCM initialization 3.5s -4005.27028908 8865.53677325 -12870.80706233 -23083.90950446 10213.10244212 -0.19182966 -8076.78587226 4071.51558318 1.98372957 198.000569841720 194.000590270291 392.001160112011 -277.347469788169 -13.578058110064 -290.925527898233 6.020534 2.0 6.000000 0.020534 QR-MO GENERATION Dim = 843 Mult = 5 NEl = 392 N(DOMO) = 194 N(SOMO) = 4 N(VMO) = 645 -0.184109831 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5381 GEPOL Volume 5886.5525 GEPOL Surface-area 2490.2633 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.0s 6.020136 2.0 6.000000 0.020136 -0.183743017 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5389 GEPOL Volume 5890.7778 GEPOL Surface-area 2486.9711 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.0s 6.020108 2.0 6.000000 0.020108 -0.183818169 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5397 GEPOL Volume 5896.8795 GEPOL Surface-area 2495.8999 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.0s 6.019894 2.0 6.000000 0.019894 -0.183277437 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5396 GEPOL Volume 5896.6455 GEPOL Surface-area 2496.9366 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.1s 6.019818 2.0 6.000000 0.019818 -0.182901238 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5380 GEPOL Volume 5895.3661 GEPOL Surface-area 2495.2642 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.0s 6.019818 2.0 6.000000 0.019818 -0.183278974 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5384 GEPOL Volume 5891.3061 GEPOL Surface-area 2494.0954 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.0s 6.019887 2.0 6.000000 0.019887 -0.183260676 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5380 GEPOL Volume 5896.2520 GEPOL Surface-area 2493.8950 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.0s 6.019975 2.0 6.000000 0.019975 -0.183048809 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5372 GEPOL Volume 5894.6516 GEPOL Surface-area 2492.0584 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.0s 6.020170 2.0 6.000000 0.020170 -0.183311294 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5385 GEPOL Volume 5897.0556 GEPOL Surface-area 2492.4286 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.0s 6.020428 2.0 6.000000 0.020428 -0.183226180 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5376 GEPOL Volume 5894.9636 GEPOL Surface-area 2489.0995 Calculating surface distance matrix done! ( 0.9s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 3.5s 6.020585 2.0 6.000000 0.020585 -0.183286791 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5372 GEPOL Volume 5891.6809 GEPOL Surface-area 2488.5359 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.0s 6.020679 2.0 6.000000 0.020679 -0.183608917 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5375 GEPOL Volume 5888.1870 GEPOL Surface-area 2482.4096 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 2.9s 6.020774 2.0 6.000000 0.020774 -0.183766882 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5382 GEPOL Volume 5895.0534 GEPOL Surface-area 2484.3854 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.0s 6.020859 2.0 6.000000 0.020859 -0.183337267 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5387 GEPOL Volume 5891.7394 GEPOL Surface-area 2482.0619 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.0s 6.020880 2.0 6.000000 0.020880 -0.183586288 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5371 GEPOL Volume 5888.0430 GEPOL Surface-area 2482.5733 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 2.9s 6.020918 2.0 6.000000 0.020918 -0.183841957 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5374 GEPOL Volume 5888.9992 GEPOL Surface-area 2479.6228 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.0s 6.020966 2.0 6.000000 0.020966 -0.183786218 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5366 GEPOL Volume 5889.2821 GEPOL Surface-area 2479.3570 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.0s 6.020993 2.0 6.000000 0.020993 -0.183752896 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5365 GEPOL Volume 5888.8391 GEPOL Surface-area 2478.6526 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 2.9s 6.021020 2.0 6.000000 0.021020 -0.183761641 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5360 GEPOL Volume 5887.8797 GEPOL Surface-area 2478.1585 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.0s 6.021039 2.0 6.000000 0.021039 -0.183781708 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5360 GEPOL Volume 5886.9480 GEPOL Surface-area 2477.8706 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.0s 6.021053 2.0 6.000000 0.021053 -0.183789202 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5362 GEPOL Volume 5885.8505 GEPOL Surface-area 2477.5881 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.0s 6.021070 2.0 6.000000 0.021070 -0.183796197 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5363 GEPOL Volume 5885.2079 GEPOL Surface-area 2477.5815 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 2.9s 6.021083 2.0 6.000000 0.021083 -0.183794479 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5363 GEPOL Volume 5885.0970 GEPOL Surface-area 2477.8261 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 2.9s 6.021089 2.0 6.000000 0.021089 -0.183786039 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5368 GEPOL Volume 5885.5243 GEPOL Surface-area 2478.2783 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.0s 6.021084 2.0 6.000000 0.021084 -0.183773604 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5371 GEPOL Volume 5886.1483 GEPOL Surface-area 2478.7226 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 2.9s 6.021073 2.0 6.000000 0.021073 -0.183760817 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5370 GEPOL Volume 5887.0571 GEPOL Surface-area 2479.2247 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.1s 6.021057 2.0 6.000000 0.021057 -0.183750997 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5368 GEPOL Volume 5888.1073 GEPOL Surface-area 2479.6930 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 3.0s 6.021042 2.0 6.000000 0.021042 -0.183742683 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5365 GEPOL Volume 5889.0480 GEPOL Surface-area 2480.0140 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 2.9s 6.021032 2.0 6.000000 0.021032 -0.183742216 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P N C H 2.4000 2.1600 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5365 GEPOL Volume 5889.1660 GEPOL Surface-area 2479.9399 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.3s) Overall time for CPCM initialization 3.0s 6.021030 2.0 6.000000 0.021030 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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