Orca 5.0 STABLE 1 2 3 4 5 6 17s11p7d1f 10s7p1d 10s7p1d 7s4p1d 7s4p1d 4s 10s6p4d1f 6s3p1d 6s3p1d 3s2p1d 3s2p1d 2s 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 Fe P P P Cl N C C H C H C C H C C H H H C C H C H C C H C C H H H C C H C H C C H C C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C H C H H H C H H H C N C H H H 1 2 2 2 3 4 5 5 6 5 6 5 5 6 5 5 6 6 6 5 5 6 5 6 5 5 6 5 5 6 6 6 5 5 6 5 6 5 5 6 5 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 6 5 6 6 6 5 6 6 6 5 4 5 6 6 6 704.6713830000002 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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 4433 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-Cl+NCMe-2e HFTyp UHF Charge -1 Mult 3 NEL 412 Dim 863 ENuc 9393.2255145931 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 1.929e-04 Time for diagonalization 0.153 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.122 sec Total time needed 0.283 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 4433 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-Cl+NCMe-2e HFTyp UHF Charge -1 Mult 3 NEL 412 Dim 863 ENuc 9424.9021906699 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 1.979e-04 Time for diagonalization 0.152 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.121 sec Total time needed 0.281 sec PBE0 D4 DKH2 DKH-def2-SV(P) def2-tzvp/c Opt Freq UNO UCO NormalPrint CPCM(acetonitrile) pal nprocs=20 end %maxcore 3000 %basis newgto Fe "DKH-def2-TZVP" end end 26 15 15 15 17 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 1 6 1 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Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5375 GEPOL Volume 6104.0947 GEPOL Surface-area 2539.4295 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 3.6s) Overall time for CPCM initialization 4.1s -4466.93422870 9393.22551459 -13860.15974330 -24911.98243469 11051.82269140 -0.09277486 -9007.36220080 4540.42797210 1.98381348 206.999424227211 204.999404932243 411.998829159454 -298.545584336430 -14.362677966041 -312.908262302472 3.072313 1.0 2.000000 1.072313 QR-MO GENERATION Dim = 863 Mult = 3 NEl = 412 N(DOMO) = 205 N(SOMO) = 2 N(VMO) = 656 -0.193552078 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5378 GEPOL Volume 6115.2994 GEPOL Surface-area 2558.2355 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 3.069046 1.0 2.000000 1.069046 -0.193513218 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5404 GEPOL Volume 6126.9598 GEPOL Surface-area 2571.2782 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 3.064263 1.0 2.000000 1.064263 -0.192624254 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5389 GEPOL Volume 6119.8427 GEPOL Surface-area 2570.2315 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.4s 3.055626 1.0 2.000000 1.055626 -0.193662452 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5402 GEPOL Volume 6121.3154 GEPOL Surface-area 2572.3272 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 3.050016 1.0 2.000000 1.050016 -0.193431476 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5379 GEPOL Volume 6113.1002 GEPOL Surface-area 2559.9967 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 3.044218 1.0 2.000000 1.044218 -0.193898463 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5363 GEPOL Volume 6103.5733 GEPOL Surface-area 2554.8535 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.4s 3.038788 1.0 2.000000 1.038788 -0.194356129 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5382 GEPOL Volume 6104.8430 GEPOL Surface-area 2556.9631 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 3.038195 1.0 2.000000 1.038195 -0.194340412 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5390 GEPOL Volume 6111.3848 GEPOL Surface-area 2558.2772 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 3.039880 1.0 2.000000 1.039880 -0.194179380 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5391 GEPOL Volume 6113.2080 GEPOL Surface-area 2560.0522 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.4s 3.040426 1.0 2.000000 1.040426 -0.194151451 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5409 GEPOL Volume 6113.2977 GEPOL Surface-area 2556.5458 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.4s 3.041112 1.0 2.000000 1.041112 -0.194208544 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5412 GEPOL Volume 6114.5194 GEPOL Surface-area 2549.5535 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 3.041479 1.0 2.000000 1.041479 -0.194273916 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5398 GEPOL Volume 6105.5319 GEPOL Surface-area 2540.9726 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.5s 3.041270 1.0 2.000000 1.041270 -0.194496774 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5407 GEPOL Volume 6111.4693 GEPOL Surface-area 2549.4412 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.4s 3.041721 1.0 2.000000 1.041721 -0.194241102 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5414 GEPOL Volume 6107.0509 GEPOL Surface-area 2547.2096 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 3.040984 1.0 2.000000 1.040984 -0.194631071 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5397 GEPOL Volume 6107.3179 GEPOL Surface-area 2554.6899 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 3.040786 1.0 2.000000 1.040786 -0.194527344 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5408 GEPOL Volume 6106.6541 GEPOL Surface-area 2553.3981 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.7s) Overall time for CPCM initialization 2.4s 3.041332 1.0 2.000000 1.041332 -0.194380482 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5426 GEPOL Volume 6110.7733 GEPOL Surface-area 2560.9971 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 2.2s) Overall time for CPCM initialization 2.8s 3.042046 1.0 2.000000 1.042046 -0.194191210 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5424 GEPOL Volume 6108.2795 GEPOL Surface-area 2567.0345 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 3.041509 1.0 2.000000 1.041509 -0.194316587 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5414 GEPOL Volume 6105.5128 GEPOL Surface-area 2562.8097 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 3.041458 1.0 2.000000 1.041458 -0.194490476 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5413 GEPOL Volume 6103.6481 GEPOL Surface-area 2563.3756 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.4s 3.041737 1.0 2.000000 1.041737 -0.194604912 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5411 GEPOL Volume 6104.1555 GEPOL Surface-area 2566.7893 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.5s) Overall time for CPCM initialization 3.1s 3.041647 1.0 2.000000 1.041647 -0.194611528 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5412 GEPOL Volume 6106.0179 GEPOL Surface-area 2566.1432 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 3.041761 1.0 2.000000 1.041761 -0.194760444 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5399 GEPOL Volume 6105.1872 GEPOL Surface-area 2556.4036 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.4s 3.041954 1.0 2.000000 1.041954 -0.195082986 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5385 GEPOL Volume 6099.3933 GEPOL Surface-area 2546.9414 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.4s 3.041764 1.0 2.000000 1.041764 -0.195296597 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5394 GEPOL Volume 6102.2674 GEPOL Surface-area 2553.8008 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 3.041402 1.0 2.000000 1.041402 -0.195163416 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5403 GEPOL Volume 6105.0359 GEPOL Surface-area 2555.8831 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.5s) Overall time for CPCM initialization 3.1s 3.041511 1.0 2.000000 1.041511 -0.195086566 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5401 GEPOL Volume 6105.2579 GEPOL Surface-area 2556.5074 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.5s 3.041419 1.0 2.000000 1.041419 -0.195058419 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5383 GEPOL Volume 6100.9088 GEPOL Surface-area 2545.4237 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.3s 3.041070 1.0 2.000000 1.041070 -0.195282709 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5394 GEPOL Volume 6104.2208 GEPOL Surface-area 2552.8417 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 3.041177 1.0 2.000000 1.041177 -0.195123635 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5400 GEPOL Volume 6104.1566 GEPOL Surface-area 2552.1647 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.7s) Overall time for CPCM initialization 2.4s 3.041150 1.0 2.000000 1.041150 -0.195127571 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5405 GEPOL Volume 6104.5551 GEPOL Surface-area 2551.8635 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.4s 3.040962 1.0 2.000000 1.040962 -0.195075007 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5408 GEPOL Volume 6104.2568 GEPOL Surface-area 2551.3066 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.7s) Overall time for CPCM initialization 2.4s 3.040870 1.0 2.000000 1.040870 -0.195063206 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5404 GEPOL Volume 6103.7434 GEPOL Surface-area 2550.8952 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 3.040840 1.0 2.000000 1.040840 -0.195039900 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5401 GEPOL Volume 6103.5158 GEPOL Surface-area 2551.2607 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.4s 3.040930 1.0 2.000000 1.040930 -0.195035655 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5398 GEPOL Volume 6103.4954 GEPOL Surface-area 2551.7208 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 3.1s) Overall time for CPCM initialization 3.7s 3.041047 1.0 2.000000 1.041047 -0.195044072 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5400 GEPOL Volume 6103.1974 GEPOL Surface-area 2552.2424 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.7s) Overall time for CPCM initialization 2.4s 3.041073 1.0 2.000000 1.041073 -0.195050554 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5403 GEPOL Volume 6103.1291 GEPOL Surface-area 2552.2257 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.4s 3.041069 1.0 2.000000 1.041069 -0.195064937 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5405 GEPOL Volume 6103.4348 GEPOL Surface-area 2552.9340 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 1.9s) Overall time for CPCM initialization 2.4s 3.041044 1.0 2.000000 1.041044 -0.195058129 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5406 GEPOL Volume 6103.4876 GEPOL Surface-area 2552.7820 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 3.041011 1.0 2.000000 1.041011 -0.195064214 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5408 GEPOL Volume 6103.6736 GEPOL Surface-area 2553.0662 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 3.040985 1.0 2.000000 1.040985 -0.195062131 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5407 GEPOL Volume 6103.7565 GEPOL Surface-area 2553.2469 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 4.6s) Overall time for CPCM initialization 5.2s 3.040975 1.0 2.000000 1.040975 -0.195063660 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5406 GEPOL Volume 6103.7892 GEPOL Surface-area 2553.4360 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 3.040946 1.0 2.000000 1.040946 -0.195068378 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5406 GEPOL Volume 6103.7868 GEPOL Surface-area 2553.3855 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 3.040946 1.0 2.000000 1.040946 -0.195071104 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5404 GEPOL Volume 6103.7804 GEPOL Surface-area 2553.3409 Calculating surface distance matrix done! ( 0.7s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.8s 3.040929 1.0 2.000000 1.040929 -0.195074689 Epsilon 36.6000 Refrac 1.3440 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Fe P Cl N C H 2.4000 2.1600 2.1000 1.8600 2.0400 1.3200 Calculating surface done! ( 0.0s) GEPOL surface points 5404 GEPOL Volume 6103.7701 GEPOL Surface-area 2553.1560 Calculating surface distance matrix done! ( 0.6s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.5s 3.040940 1.0 2.000000 1.040940 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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