Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9445,1.1165,-.7041;1.7353,1.8399,.5041;2.2965,2.3653,-.0813;-2.614,.3534,1.9394;-2.0039,-.362,1.7241;2.3048,1.0914,.8057;-2.107,.9127,2.5445;-.0294,.6701,-.8634;.6909,1.1747,-.3142;-2.3098,1.678,-.429;-2.5199,1.2499,.4374;-2.9064,1.2528,-1.0625;3.1741,-.3382,1.2002;2.5715,-.833,1.7677;3.1367,-.8108,.3611;-.0409,-.8259,-.6838;1.1605,-1.3159,-1.1786;-.1711,-1.1552,.6691;-1.1198,-1.3184,-1.3962; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 557.2574845716 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.109e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9445,1.1165,-.7041;1.7353,1.8399,.5041;2.2965,2.3653,-.0813;-2.614,.3534,1.9394;-2.0039,-.362,1.7241;2.3048,1.0914,.8057;-2.107,.9127,2.5445;-.0294,.6701,-.8634;.6909,1.1747,-.3142;-2.3098,1.678,-.429;-2.5199,1.2499,.4374;-2.9064,1.2528,-1.0625;3.1741,-.3382,1.2002;2.5715,-.833,1.7677;3.1367,-.8108,.3611;-.0409,-.8259,-.6838;1.1605,-1.3159,-1.1786;-.1711,-1.1552,.6691;-1.1198,-1.3184,-1.3962; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1366 GEPOL Volume 943.3918 GEPOL Surface-area 707.0488 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43781610 557.25748457 -1262.69530067 -2088.70772149 826.01242082 -0.05859541 -1406.51858551 701.08076941 2.00621476 40.999978939058 40.999978939058 81.999957878116 -44.215348574620 -3.736495411583 -47.951843986203 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7082 -681.6524 -681.6270 -531.2211 -530.6571 -530.6393 -530.6038 -530.5786 -192.2704 -35.7180 -34.4134 -34.3778 -31.5169 -30.7710 -30.6257 -30.3214 -30.1662 -17.6666 -17.3952 -16.3012 -16.2596 -16.1931 -16.1675 -15.9641 -15.3284 -15.0431 -13.5872 -13.1684 -12.9788 -12.7839 -12.6354 -12.4794 -12.3518 -12.0925 -11.9432 -11.5572 -11.3381 -10.6293 -10.4530 -10.3755 -10.3063 3.1513 3.6124 4.6352 4.8802 5.8860 5.9863 6.9379 7.0825 7.8496 8.2535 8.4156 8.8183 10.0282 10.3718 11.3089 13.0710 13.8342 14.9498 22.0619 22.5307 22.7014 23.4446 24.1260 24.3091 25.0860 25.2785 25.6038 26.4900 26.7182 26.9973 27.6498 28.1595 28.5844 29.5259 29.7838 30.2055 30.6965 31.0304 31.4330 31.4682 31.9909 32.3004 32.3954 32.6528 33.3719 33.6655 33.9072 33.9679 34.6348 35.0025 35.3392 35.7378 36.3896 36.6466 37.1791 37.3412 38.8189 40.1133 40.5046 41.9676 45.0190 45.9187 46.0989 47.0053 47.4929 47.7877 47.8339 47.8576 48.0517 48.0866 48.2725 48.3781 48.4230 48.6564 48.8665 48.9605 48.9930 49.2336 49.5782 51.7679 52.1879 52.4614 52.8743 53.8774 55.6037 57.1992 60.0702 64.9597 65.1290 67.0864 67.1892 67.9081 68.7090 69.4180 69.7302 72.4626 72.6151 73.6889 74.5788 76.0940 79.7533 82.5514 88.2117 88.8769 89.0003 270.1418 687.3032 688.4548 693.2098 694.9005 698.4034 890.5540 891.3859 899.5051 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.523318 -0.900768 0.476167 -0.875101 0.469788 0.477527 0.471990 -0.815691 0.526034 -0.895512 0.473876 0.475814 -0.866356 0.474681 0.472341 0.701296 -0.393860 -0.404542 -0.391003 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4767 8.9008 0.5238 8.8751 0.5302 0.5225 0.5280 8.8157 0.4740 8.8955 0.5261 0.5242 8.8664 0.5253 0.5277 4.2987 9.3939 9.4045 9.3910 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5233 -0.9008 0.4762 -0.8751 0.4698 0.4775 0.4720 -0.8157 0.5260 -0.8955 0.4739 0.4758 -0.8664 0.4747 0.4723 0.7013 -0.3939 -0.4045 -0.3910 0.7482 1.6725 0.7586 1.6801 0.7790 0.7959 0.7615 1.8208 0.7443 1.6809 0.7991 0.7595 1.6954 0.7609 0.7687 3.6721 1.0061 1.0007 1.0090 0.7482 1.6725 0.7586 1.6801 0.7790 0.7959 0.7615 1.8208 0.7443 1.6809 0.7991 0.7595 1.6954 0.7609 0.7687 3.6721 1.0061 1.0007 1.0090 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5132 0.2308 0.7582 0.6385 0.2366 0.7379 0.7638 0.1530 0.1565 0.5037 0.7488 0.6457 0.7578 0.7578 0.7509 0.9557 0.9185 0.9739 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006715030 -705.382220520237 0.75410 -0.14486 0.60924 11.15496 -9.74684 1.40811 7.47406 -6.35062 1.12343 1.90159 4.83347 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9449,1.1159,-.7021;1.7375,1.8412,.4996;2.296,2.3582,-.0921;-2.6154,.3532,1.9352;-2.0022,-.3604,1.7243;2.3064,1.0926,.803;-2.1193,.9069,2.5487;-.0282,.6712,-.8607;.6913,1.1746,-.3102;-2.3077,1.6765,-.4234;-2.5215,1.2441,.4376;-2.901,1.2603,-1.0607;3.1776,-.3358,1.2017;2.5772,-.8264,1.7737;3.1369,-.8128,.3655;-.0419,-.8254,-.6857;1.1577,-1.3188,-1.1806;-.1733,-1.1563,.667;-1.1216,-1.3138,-1.4006; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 557.3187406628 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.102e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9449,1.1159,-.7021;1.7375,1.8412,.4996;2.296,2.3582,-.0921;-2.6154,.3532,1.9352;-2.0022,-.3604,1.7243;2.3064,1.0926,.803;-2.1193,.9069,2.5487;-.0282,.6712,-.8607;.6913,1.1746,-.3102;-2.3077,1.6765,-.4234;-2.5215,1.2441,.4376;-2.901,1.2603,-1.0607;3.1776,-.3358,1.2017;2.5772,-.8264,1.7737;3.1369,-.8128,.3655;-.0419,-.8254,-.6857;1.1577,-1.3188,-1.1806;-.1733,-1.1563,.667;-1.1216,-1.3138,-1.4006; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1366 GEPOL Volume 942.3662 GEPOL Surface-area 706.0633 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43793677 557.31874066 -1262.75667743 -2088.82076063 826.06408320 -0.05855679 -1406.54029307 701.10235631 2.00618395 40.999978135047 40.999978135047 81.999956270095 -44.218323076027 -3.736819758251 -47.955142834279 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7063 -681.6517 -681.6240 -531.2136 -530.6554 -530.6159 -530.6001 -530.5661 -192.2686 -35.7153 -34.4103 -34.3765 -31.5186 -30.7871 -30.6453 -30.3402 -30.1823 -17.6628 -17.3986 -16.3132 -16.2906 -16.2019 -16.1906 -15.9677 -15.3279 -15.0414 -13.5929 -13.1728 -12.9788 -12.7856 -12.6380 -12.4767 -12.3552 -12.0910 -11.9424 -11.5560 -11.3336 -10.6315 -10.4549 -10.3798 -10.3092 3.1635 3.6266 4.6547 4.9048 5.8995 5.9971 6.9538 7.0902 7.8523 8.2977 8.4176 8.8307 10.0524 10.3887 11.3094 13.0741 13.8313 14.9481 22.0471 22.5257 22.7078 23.4563 24.1309 24.3056 25.0863 25.2885 25.6162 26.4905 26.7305 27.0144 27.6534 28.1745 28.5937 29.5226 29.7821 30.2057 30.7050 31.0831 31.4474 31.4656 32.0244 32.3027 32.4054 32.6641 33.3589 33.6642 33.9238 33.9868 34.6336 35.0068 35.3314 35.7532 36.4003 36.6527 37.1769 37.3536 38.7988 40.1004 40.5053 41.9715 45.0239 45.9074 46.1117 47.0108 47.4835 47.7776 47.8289 47.8494 48.0510 48.0660 48.2667 48.3721 48.4223 48.6529 48.8601 48.9568 48.9925 49.2400 49.5855 51.7828 52.1806 52.4626 52.8737 53.8738 55.5954 57.1960 60.0694 64.9750 65.1932 67.0783 67.1864 68.0678 68.7508 69.4574 69.7422 72.4865 72.7010 73.8812 74.5878 76.1629 79.8299 82.5579 88.2105 88.8935 88.9776 270.1396 687.3227 688.4837 693.2579 694.9424 698.4373 890.5464 891.3862 899.5035 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.523441 -0.900446 0.476174 -0.875012 0.469853 0.477545 0.472013 -0.816401 0.526215 -0.895732 0.474340 0.475638 -0.866325 0.474687 0.472383 0.701384 -0.393520 -0.404762 -0.391476 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4766 8.9004 0.5238 8.8750 0.5301 0.5225 0.5280 8.8164 0.4738 8.8957 0.5257 0.5244 8.8663 0.5253 0.5276 4.2986 9.3935 9.4048 9.3915 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5234 -0.9004 0.4762 -0.8750 0.4699 0.4775 0.4720 -0.8164 0.5262 -0.8957 0.4743 0.4756 -0.8663 0.4747 0.4724 0.7014 -0.3935 -0.4048 -0.3915 0.7480 1.6730 0.7585 1.6803 0.7789 0.7959 0.7615 1.8198 0.7440 1.6807 0.7989 0.7596 1.6954 0.7608 0.7685 3.6720 1.0066 1.0003 1.0084 0.7480 1.6730 0.7585 1.6803 0.7789 0.7959 0.7615 1.8198 0.7440 1.6807 0.7989 0.7596 1.6954 0.7608 0.7685 3.6720 1.0066 1.0003 1.0084 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5126 0.2313 0.7582 0.6386 0.2371 0.7377 0.7638 0.1536 0.1564 0.5029 0.7491 0.6448 0.7580 0.7579 0.7510 0.9565 0.9182 0.9733 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006714006 -705.382378203548 0.76199 -0.15958 0.60241 11.14728 -9.74552 1.40176 7.49808 -6.35973 1.13836 1.90360 4.83855 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9439,1.117,-.6961;1.7421,1.842,.4926;2.2979,2.3505,-.1077;-2.6213,.3476,1.9294;-2.0008,-.3609,1.7238;2.3111,1.0947,.7992;-2.1403,.8996,2.5541;-.0268,.6726,-.8582;.6957,1.1739,-.3093;-2.3044,1.6753,-.4187;-2.5193,1.2433,.4416;-2.8977,1.2651,-1.0574;3.1829,-.3317,1.2051;2.5847,-.8169,1.7837;3.1388,-.8155,.3731;-.0446,-.8245,-.6883;1.1517,-1.3222,-1.1859;-.1753,-1.1583,.664;-1.1268,-1.3064,-1.4047; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 557.2419509699 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.094e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9439,1.117,-.6961;1.7421,1.842,.4926;2.2979,2.3505,-.1077;-2.6213,.3476,1.9294;-2.0008,-.3609,1.7238;2.3111,1.0947,.7992;-2.1403,.8996,2.5541;-.0268,.6726,-.8582;.6957,1.1739,-.3093;-2.3044,1.6753,-.4187;-2.5193,1.2433,.4416;-2.8977,1.2651,-1.0574;3.1829,-.3317,1.2051;2.5847,-.8169,1.7837;3.1388,-.8155,.3731;-.0446,-.8245,-.6883;1.1517,-1.3222,-1.1859;-.1753,-1.1583,.664;-1.1268,-1.3064,-1.4047; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1368 GEPOL Volume 941.5932 GEPOL Surface-area 705.5450 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43792518 557.24195097 -1262.67987615 -2088.68197683 826.00210068 -0.05869929 -1406.55332013 701.11539495 2.00616522 40.999980517935 40.999980517935 81.999961035871 -44.220060703852 -3.737035249399 -47.957095953251 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7034 -681.6493 -681.6183 -531.2004 -530.6574 -530.6109 -530.6066 -530.5713 -192.2635 -35.7103 -34.4049 -34.3735 -31.5139 -30.7982 -30.6545 -30.3515 -30.1887 -17.6565 -17.3964 -16.3239 -16.3159 -16.2109 -16.2011 -15.9669 -15.3252 -15.0373 -13.5965 -13.1742 -12.9759 -12.7849 -12.6394 -12.4717 -12.3567 -12.0874 -11.9395 -11.5532 -11.3265 -10.6336 -10.4571 -10.3844 -10.3122 3.1683 3.6296 4.6624 4.9159 5.9039 5.9989 6.9666 7.0918 7.8542 8.3201 8.4196 8.8403 10.0771 10.4050 11.3153 13.0798 13.8295 14.9475 22.0400 22.5187 22.7137 23.4679 24.1323 24.3023 25.0766 25.2870 25.6223 26.4836 26.7266 27.0110 27.6505 28.1852 28.5923 29.5148 29.7851 30.2084 30.7160 31.1030 31.4440 31.4687 32.0425 32.2978 32.4154 32.6782 33.3426 33.6577 33.9367 34.0017 34.6337 35.0112 35.3206 35.7483 36.4068 36.6529 37.1724 37.3627 38.7480 40.1068 40.5144 41.9781 45.0308 45.8966 46.1306 47.0144 47.4794 47.7758 47.8262 47.8490 48.0462 48.0517 48.2602 48.3696 48.4244 48.6503 48.8555 48.9537 48.9962 49.2449 49.5982 51.7961 52.1826 52.4687 52.8719 53.8694 55.5790 57.1826 60.0766 64.9746 65.2249 67.0649 67.1951 68.1300 68.7627 69.4841 69.7574 72.4955 72.7494 74.0069 74.5868 76.2405 79.9159 82.5702 88.2103 88.9150 88.9542 270.1413 687.3254 688.4988 693.2880 694.9702 698.4786 890.5385 891.3893 899.5011 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.523603 -0.900228 0.476339 -0.875199 0.470003 0.477657 0.472290 -0.817130 0.526334 -0.896240 0.474861 0.475750 -0.866288 0.474761 0.472491 0.701340 -0.393208 -0.405063 -0.392072 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4764 8.9002 0.5237 8.8752 0.5300 0.5223 0.5277 8.8171 0.4737 8.8962 0.5251 0.5243 8.8663 0.5252 0.5275 4.2987 9.3932 9.4051 9.3921 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5236 -0.9002 0.4763 -0.8752 0.4700 0.4777 0.4723 -0.8171 0.5263 -0.8962 0.4749 0.4757 -0.8663 0.4748 0.4725 0.7013 -0.3932 -0.4051 -0.3921 0.7476 1.6735 0.7583 1.6804 0.7789 0.7959 0.7612 1.8186 0.7438 1.6801 0.7986 0.7595 1.6954 0.7606 0.7682 3.6722 1.0070 1.0000 1.0076 0.7476 1.6735 0.7583 1.6804 0.7789 0.7959 0.7612 1.8186 0.7438 1.6801 0.7986 0.7595 1.6954 0.7606 0.7682 3.6722 1.0070 1.0000 1.0076 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5116 0.2317 0.7580 0.6385 0.2378 0.7374 0.7635 0.1543 0.1565 0.5019 0.7497 0.6437 0.7578 0.7580 0.7512 0.9575 0.9178 0.9724 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006709137 -705.382417588060 0.78826 -0.18468 0.60357 11.14126 -9.73774 1.40352 7.53821 -6.36987 1.16835 1.92333 4.88872 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9427,1.1204,-.6872;1.7572,1.8436,.4717;2.3086,2.3315,-.1497;-2.6378,.329,1.9177;-1.9951,-.3639,1.725;2.325,1.0994,.7884;-2.1957,.8811,2.5712;-.0246,.6757,-.8537;.7035,1.1733,-.3067;-2.2953,1.6752,-.4028;-2.5174,1.2323,.4501;-2.8882,1.2854,-1.0532;3.1958,-.3209,1.2154;2.6015,-.793,1.8086;3.1467,-.8219,.3938;-.0523,-.8218,-.6944;1.1373,-1.329,-1.1963;-.1835,-1.1625,.6569;-1.1396,-1.2891,-1.4148; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 556.8850475707 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.079e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9427,1.1204,-.6872;1.7572,1.8436,.4717;2.3086,2.3315,-.1497;-2.6378,.329,1.9177;-1.9951,-.3639,1.725;2.325,1.0994,.7884;-2.1957,.8811,2.5712;-.0246,.6757,-.8537;.7035,1.1733,-.3067;-2.2953,1.6752,-.4028;-2.5174,1.2323,.4501;-2.8882,1.2854,-1.0532;3.1958,-.3209,1.2154;2.6015,-.793,1.8086;3.1467,-.8219,.3938;-.0523,-.8218,-.6944;1.1373,-1.329,-1.1963;-.1835,-1.1625,.6569;-1.1396,-1.2891,-1.4148; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1369 GEPOL Volume 940.1144 GEPOL Surface-area 704.4675 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43790572 556.88504757 -1262.32295329 -2088.02556391 825.70261062 -0.05909631 -1406.55700087 701.11909515 2.00615988 40.999988618965 40.999988618965 81.999977237931 -44.220751758574 -3.737291624729 -47.958043383302 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6962 -681.6411 -681.6046 -531.1504 -530.6577 -530.6291 -530.6240 -530.5839 -192.2529 -35.6986 -34.3922 -34.3658 -31.4933 -30.8094 -30.6549 -30.3580 -30.1859 -17.6407 -17.3819 -16.3561 -16.3308 -16.2215 -16.2064 -15.9567 -15.3170 -15.0268 -13.6017 -13.1744 -12.9662 -12.7813 -12.6386 -12.4564 -12.3552 -12.0774 -11.9311 -11.5460 -11.3075 -10.6337 -10.4576 -10.3894 -10.3170 3.1707 3.6244 4.6600 4.9206 5.9043 5.9923 6.9818 7.0908 7.8577 8.3433 8.4190 8.8639 10.1226 10.4310 11.3371 13.0905 13.8213 14.9450 22.0185 22.4991 22.7222 23.4907 24.1368 24.2918 25.0490 25.2704 25.6319 26.4571 26.7033 26.9810 27.6394 28.2073 28.5840 29.4976 29.7852 30.2026 30.7472 31.1447 31.3984 31.5031 32.0584 32.2742 32.4242 32.6931 33.2986 33.6400 33.9476 34.0411 34.6282 35.0152 35.2888 35.7478 36.4198 36.6412 37.1580 37.3894 38.6073 40.1056 40.5272 42.0002 45.0402 45.8792 46.1667 47.0224 47.4777 47.7847 47.8267 47.8559 48.0288 48.0472 48.2530 48.3669 48.4309 48.6535 48.8421 48.9496 49.0177 49.2694 49.6261 51.8335 52.1811 52.4796 52.8641 53.8537 55.5452 57.1521 60.1083 64.9557 65.2383 67.0187 67.2179 68.2395 68.7335 69.5244 69.7919 72.4940 72.7495 74.1841 74.5776 76.4069 80.0684 82.5973 88.2026 88.9150 88.9542 270.1510 687.3177 688.5195 693.3649 695.0208 698.5628 890.5219 891.3901 899.4864 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.523845 -0.900139 0.476729 -0.875455 0.470314 0.478008 0.472899 -0.817875 0.526507 -0.897694 0.475929 0.476117 -0.865990 0.474923 0.472725 0.700837 -0.392614 -0.405630 -0.393435 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4762 8.9001 0.5233 8.8755 0.5297 0.5220 0.5271 8.8179 0.4735 8.8977 0.5241 0.5239 8.8660 0.5251 0.5273 4.2992 9.3926 9.4056 9.3934 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5238 -0.9001 0.4767 -0.8755 0.4703 0.4780 0.4729 -0.8179 0.5265 -0.8977 0.4759 0.4761 -0.8660 0.4749 0.4727 0.7008 -0.3926 -0.4056 -0.3934 0.7468 1.6740 0.7579 1.6806 0.7788 0.7956 0.7607 1.8171 0.7432 1.6784 0.7978 0.7593 1.6956 0.7602 0.7675 3.6729 1.0077 0.9993 1.0057 0.7468 1.6740 0.7579 1.6806 0.7788 0.7956 0.7607 1.8171 0.7432 1.6784 0.7978 0.7593 1.6956 0.7602 0.7675 3.6729 1.0077 0.9993 1.0057 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5097 0.2329 0.7576 0.6379 0.2390 0.7363 0.7629 0.1564 0.1568 0.4999 0.7518 0.6406 0.7573 0.7581 0.7518 0.9597 0.9167 0.9705 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006692062 -705.382470790825 0.85976 -0.25481 0.60495 11.12421 -9.71538 1.40883 7.62340 -6.39562 1.22778 1.96423 4.99269 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9371,1.1339,-.6595;1.7993,1.8473,.4146;2.3435,2.2854,-.2541;-2.6809,.2708,1.8863;-1.9718,-.3744,1.7333;2.3619,1.1102,.7592;-2.3464,.8314,2.6107;-.021,.683,-.8454;.7284,1.1709,-.3121;-2.2732,1.6801,-.3625;-2.5147,1.2041,.4704;-2.8669,1.341,-1.043;3.2261,-.2922,1.2438;2.6375,-.7324,1.8686;3.1724,-.8376,.4489;-.0738,-.8138,-.7076;1.0989,-1.3443,-1.2221;-.2028,-1.1705,.6415;-1.1758,-1.2479,-1.4318; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 555.7362746165 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.050e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.013 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9371,1.1339,-.6595;1.7993,1.8473,.4146;2.3435,2.2854,-.2541;-2.6809,.2708,1.8863;-1.9718,-.3744,1.7333;2.3619,1.1102,.7592;-2.3464,.8314,2.6107;-.021,.683,-.8454;.7284,1.1709,-.3121;-2.2732,1.6801,-.3625;-2.5147,1.2041,.4704;-2.8669,1.341,-1.043;3.2261,-.2922,1.2438;2.6375,-.7324,1.8686;3.1724,-.8376,.4489;-.0738,-.8138,-.7076;1.0989,-1.3443,-1.2221;-.2028,-1.1705,.6415;-1.1758,-1.2479,-1.4318; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1364 GEPOL Volume 938.7901 GEPOL Surface-area 704.4916 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43759876 555.73627462 -1261.17387337 -2085.91775182 824.74387845 -0.06035744 -1406.50423778 701.06663902 2.00623473 41.000016789333 41.000016789333 82.000033578666 -44.214234071556 -3.737220014928 -47.951454086484 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6850 -681.6197 -681.5750 -531.0997 -530.6767 -530.6550 -530.6521 -530.6121 -192.2267 -35.6699 -34.3606 -34.3453 -31.4495 -30.7915 -30.6047 -30.3187 -30.1298 -17.6151 -17.3496 -16.3736 -16.3259 -16.2013 -16.1688 -15.9155 -15.2948 -14.9979 -13.5994 -13.1631 -12.9390 -12.7664 -12.6317 -12.4062 -12.3406 -12.0529 -11.9036 -11.5274 -11.2738 -10.6236 -10.4522 -10.3842 -10.3104 3.1524 3.5774 4.6180 4.8929 5.8783 5.9367 6.9739 7.0799 7.8600 8.3132 8.4184 8.9024 10.1923 10.4670 11.3939 13.0921 13.7866 14.9318 21.9869 22.4527 22.7371 23.5289 24.1159 24.2715 25.0162 25.2057 25.6451 26.3671 26.6085 26.8445 27.6107 28.2308 28.5585 29.4648 29.7941 30.1752 30.8345 31.1838 31.2818 31.5629 32.0175 32.2553 32.4464 32.7146 33.1830 33.6091 33.9385 34.1316 34.6160 34.9944 35.2317 35.6919 36.4187 36.5811 37.1201 37.4348 38.2461 40.0836 40.5587 42.0194 45.0409 45.8568 46.2451 47.0337 47.4908 47.8196 47.8434 47.9004 48.0338 48.0633 48.2463 48.3793 48.4387 48.6645 48.8334 48.9427 49.0776 49.3326 49.7012 51.8991 52.1917 52.4891 52.8427 53.8081 55.4733 57.0956 60.1975 64.8641 65.0432 66.9027 67.2448 68.3393 68.5937 69.5586 69.8580 72.3750 72.4435 74.4147 74.5328 76.7040 80.3024 82.6488 88.1602 88.8476 89.0160 270.1767 687.2606 688.5092 693.5124 695.1296 698.6929 890.4760 891.3837 899.4290 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524430 -0.899392 0.477257 -0.875819 0.471010 0.478622 0.474109 -0.820310 0.526803 -0.899242 0.477451 0.476398 -0.865649 0.475327 0.473713 0.700712 -0.391922 -0.406880 -0.396617 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4756 8.8994 0.5227 8.8758 0.5290 0.5214 0.5259 8.8203 0.4732 8.8992 0.5225 0.5236 8.8656 0.5247 0.5263 4.2993 9.3919 9.4069 9.3966 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5244 -0.8994 0.4773 -0.8758 0.4710 0.4786 0.4741 -0.8203 0.5268 -0.8992 0.4775 0.4764 -0.8656 0.4753 0.4737 0.7007 -0.3919 -0.4069 -0.3966 0.7448 1.6758 0.7575 1.6811 0.7786 0.7952 0.7601 1.8129 0.7421 1.6765 0.7965 0.7592 1.6959 0.7594 0.7652 3.6732 1.0083 0.9981 1.0014 0.7448 1.6758 0.7575 1.6811 0.7786 0.7952 0.7601 1.8129 0.7421 1.6765 0.7965 0.7592 1.6959 0.7594 0.7652 3.6732 1.0083 0.9981 1.0014 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5046 0.2363 0.7570 0.6365 0.2421 0.7332 0.7616 0.1613 0.1577 0.4953 0.7565 0.6340 0.7567 0.7582 0.7530 0.9640 0.9139 0.9660 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006645555 -705.382207800071 1.06111 -0.44234 0.61878 11.08259 -9.65010 1.43249 7.81492 -6.44275 1.37217 2.07792 5.28166 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.94,1.128,-.6741;1.7784,1.8444,.4436;2.3281,2.3132,-.1946;-2.6607,.3027,1.91;-1.9994,-.3746,1.7276;2.3441,1.104,.7736;-2.2485,.8572,2.5785;-.0242,.6786,-.8512;.7156,1.1722,-.3131;-2.2859,1.6788,-.3827;-2.5187,1.2172,.4599;-2.8791,1.3121,-1.0483;3.2092,-.3067,1.231;2.615,-.7654,1.8348;3.1624,-.8268,.4211;-.0629,-.8178,-.6996;1.1198,-1.3343,-1.2072;-.1925,-1.1657,.6505;-1.1567,-1.272,-1.42; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 556.3194009211 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.071e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.94,1.128,-.6741;1.7784,1.8444,.4436;2.3281,2.3132,-.1946;-2.6607,.3027,1.91;-1.9994,-.3746,1.7276;2.3441,1.104,.7736;-2.2485,.8572,2.5785;-.0242,.6786,-.8512;.7156,1.1722,-.3131;-2.2859,1.6788,-.3827;-2.5187,1.2172,.4599;-2.8791,1.3121,-1.0483;3.2092,-.3067,1.231;2.615,-.7654,1.8348;3.1624,-.8268,.4211;-.0629,-.8178,-.6996;1.1198,-1.3343,-1.2072;-.1925,-1.1657,.6505;-1.1567,-1.272,-1.42; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1364 GEPOL Volume 939.4102 GEPOL Surface-area 704.3776 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43779707 556.31940092 -1261.75719799 -2086.95171198 825.19451399 -0.05963277 -1406.55397905 701.11618198 2.00616391 41.000006710227 41.000006710227 82.000013420455 -44.220663416865 -3.737434902584 -47.958098319449 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6867 -681.6275 -681.5909 -531.1357 -530.6640 -530.6303 -530.6220 -530.5838 -192.2351 -35.6856 -34.3781 -34.3526 -31.4761 -30.8126 -30.6611 -30.3606 -30.1740 -17.6314 -17.3695 -16.3493 -16.3328 -16.2388 -16.2133 -15.9518 -15.3052 -15.0145 -13.6013 -13.1709 -12.9531 -12.7738 -12.6387 -12.4488 -12.3470 -12.0696 -11.9197 -11.5347 -11.2934 -10.6300 -10.4572 -10.3937 -10.3168 3.1710 3.6178 4.6536 4.9203 5.9078 5.9942 6.9824 7.0955 7.8552 8.3490 8.4048 8.8798 10.1434 10.4430 11.3730 13.0921 13.8158 14.9507 22.0118 22.4874 22.7288 23.4996 24.1411 24.2819 25.0256 25.2494 25.6460 26.4398 26.6910 26.9760 27.6311 28.2265 28.5708 29.4811 29.7929 30.2071 30.7813 31.1790 31.3639 31.5187 32.0560 32.2637 32.4367 32.6953 33.2562 33.6268 33.9432 34.0831 34.6248 35.0107 35.2624 35.7252 36.4250 36.6105 37.1469 37.4093 38.4212 40.1124 40.5408 42.0189 45.0416 45.9000 46.2103 47.0297 47.4842 47.7849 47.8258 47.8671 48.0271 48.0411 48.2460 48.3580 48.4317 48.6532 48.8403 48.9556 49.0263 49.2717 49.6530 51.8600 52.1832 52.4804 52.8524 53.8273 55.5330 57.1315 60.1732 64.9380 65.2820 66.9913 67.2388 68.2581 68.7292 69.5379 69.8267 72.4906 72.8045 74.2001 74.5993 76.5112 80.1481 82.6325 88.1779 88.9114 88.9812 270.1791 687.3046 688.5389 693.4324 695.0586 698.5981 890.5173 891.3908 899.4636 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524118 -0.899955 0.476827 -0.875202 0.470463 0.478315 0.473250 -0.818550 0.526740 -0.898017 0.476388 0.476269 -0.865721 0.475191 0.473136 0.699918 -0.392459 -0.406205 -0.394504 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4759 8.9000 0.5232 8.8752 0.5295 0.5217 0.5267 8.8186 0.4733 8.8980 0.5236 0.5237 8.8657 0.5248 0.5269 4.3001 9.3925 9.4062 9.3945 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5241 -0.9000 0.4768 -0.8752 0.4705 0.4783 0.4733 -0.8186 0.5267 -0.8980 0.4764 0.4763 -0.8657 0.4752 0.4731 0.6999 -0.3925 -0.4062 -0.3945 0.7459 1.6745 0.7578 1.6814 0.7788 0.7954 0.7604 1.8159 0.7427 1.6781 0.7973 0.7592 1.6960 0.7598 0.7664 3.6743 1.0075 0.9986 1.0042 0.7459 1.6745 0.7578 1.6814 0.7788 0.7954 0.7604 1.8159 0.7427 1.6781 0.7973 0.7592 1.6960 0.7598 0.7664 3.6743 1.0075 0.9986 1.0042 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.5077 0.2342 0.7575 0.6371 0.2401 0.7359 0.7626 0.1580 0.1574 0.4980 0.7542 0.6383 0.7570 0.7581 0.7525 0.9615 0.9160 0.9690 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006668503 -705.382491790919 0.96080 -0.33932 0.62148 11.10132 -9.68437 1.41695 7.68742 -6.41996 1.26746 2.00011 5.08389 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9391,1.1326,-.6685;1.7908,1.8447,.4268;2.3406,2.3041,-.2181;-2.6716,.2867,1.9023;-1.9999,-.3828,1.7288;2.3545,1.1061,.7646;-2.2779,.8414,2.5832;-.0249,.68,-.85;.7205,1.1719,-.3171;-2.2815,1.6832,-.3729;-2.5183,1.2139,.4649;-2.8746,1.3252,-1.0433;3.2155,-.299,1.2397;2.6192,-.7511,1.8463;3.1736,-.8289,.4359;-.0691,-.8157,-.7009;1.1112,-1.3363,-1.2091;-.2001,-1.1663,.6487;-1.1651,-1.2644,-1.4217; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 556.0741149777 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.069e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9391,1.1326,-.6685;1.7908,1.8447,.4268;2.3406,2.3041,-.2181;-2.6716,.2867,1.9023;-1.9999,-.3828,1.7288;2.3545,1.1061,.7646;-2.2779,.8414,2.5832;-.0249,.68,-.85;.7205,1.1719,-.3171;-2.2815,1.6832,-.3729;-2.5183,1.2139,.4649;-2.8746,1.3252,-1.0433;3.2155,-.299,1.2397;2.6192,-.7511,1.8463;3.1736,-.8289,.4359;-.0691,-.8157,-.7009;1.1112,-1.3363,-1.2091;-.2001,-1.1663,.6487;-1.1651,-1.2644,-1.4217; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1364 GEPOL Volume 939.1584 GEPOL Surface-area 704.5352 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43778292 556.07411498 -1261.51189790 -2086.49761942 824.98572152 -0.05984702 -1406.55443343 701.11665051 2.00616321 41.000015421796 41.000015421796 82.000030843593 -44.220682729806 -3.737504803654 -47.958187533460 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6824 -681.6221 -681.5850 -531.1318 -530.6679 -530.6287 -530.6235 -530.5976 -192.2279 -35.6812 -34.3730 -34.3477 -31.4709 -30.8135 -30.6605 -30.3594 -30.1704 -17.6303 -17.3664 -16.3480 -16.3331 -16.2377 -16.2162 -15.9493 -15.3008 -15.0101 -13.6020 -13.1721 -12.9489 -12.7725 -12.6392 -12.4453 -12.3427 -12.0663 -11.9150 -11.5302 -11.2886 -10.6299 -10.4579 -10.3955 -10.3161 3.1716 3.6142 4.6502 4.9220 5.9089 5.9942 6.9797 7.0965 7.8526 8.3494 8.4005 8.8854 10.1472 10.4456 11.3906 13.0879 13.8114 14.9518 22.0062 22.4804 22.7295 23.5023 24.1418 24.2771 25.0273 25.2412 25.6487 26.4317 26.6827 26.9712 27.6287 28.2348 28.5727 29.4764 29.7970 30.2076 30.8026 31.1809 31.3559 31.5299 32.0507 32.2592 32.4442 32.6949 33.2367 33.6192 33.9390 34.0993 34.6224 35.0034 35.2501 35.7116 36.4219 36.5943 37.1460 37.4168 38.3260 40.1223 40.5486 42.0283 45.0410 45.9179 46.2273 47.0327 47.4844 47.7880 47.8284 47.8667 48.0247 48.0404 48.2441 48.3538 48.4284 48.6491 48.8408 48.9595 49.0328 49.2761 49.6609 51.8724 52.1912 52.4779 52.8512 53.8127 55.5246 57.1201 60.2057 64.9309 65.2842 66.9799 67.2447 68.2647 68.7368 69.5402 69.8419 72.4883 72.7947 74.2252 74.6171 76.5535 80.1689 82.6467 88.1633 88.9204 88.9868 270.1958 687.2967 688.5387 693.4566 695.0690 698.6020 890.5172 891.3868 899.4492 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524274 -0.900087 0.476842 -0.875553 0.470666 0.478450 0.473440 -0.818638 0.526874 -0.898119 0.476649 0.476273 -0.865615 0.475308 0.473403 0.699430 -0.392435 -0.406318 -0.394843 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4757 8.9001 0.5232 8.8756 0.5293 0.5215 0.5266 8.8186 0.4731 8.8981 0.5234 0.5237 8.8656 0.5247 0.5266 4.3006 9.3924 9.4063 9.3948 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5243 -0.9001 0.4768 -0.8756 0.4707 0.4785 0.4734 -0.8186 0.5269 -0.8981 0.4766 0.4763 -0.8656 0.4753 0.4734 0.6994 -0.3924 -0.4063 -0.3948 0.7455 1.6744 0.7578 1.6812 0.7788 0.7953 0.7603 1.8156 0.7424 1.6781 0.7970 0.7592 1.6961 0.7596 0.7658 3.6749 1.0074 0.9985 1.0036 0.7455 1.6744 0.7578 1.6812 0.7788 0.7953 0.7603 1.8156 0.7424 1.6781 0.7970 0.7592 1.6961 0.7596 0.7658 3.6749 1.0074 0.9985 1.0036 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5068 0.2347 0.7575 0.6367 0.2403 0.7352 0.7624 0.1586 0.1577 0.4975 0.7553 0.6375 0.7570 0.7581 0.7529 0.9623 0.9156 0.9685 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006656957 -705.382502175093 1.01922 -0.38787 0.63136 11.08794 -9.67013 1.41782 7.71078 -6.41992 1.29086 2.01869 5.13111 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9391,1.1326,-.6685;1.7908,1.8447,.4268;2.3406,2.3041,-.2181;-2.6716,.2867,1.9023;-1.9999,-.3828,1.7288;2.3545,1.1061,.7646;-2.2779,.8414,2.5832;-.0249,.68,-.85;.7205,1.1719,-.3171;-2.2815,1.6832,-.3729;-2.5183,1.2139,.4649;-2.8746,1.3252,-1.0433;3.2155,-.299,1.2397;2.6192,-.7511,1.8463;3.1736,-.8289,.4359;-.0691,-.8157,-.7009;1.1112,-1.3363,-1.2091;-.2001,-1.1663,.6487;-1.1651,-1.2644,-1.4217; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 556.0741149777 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-04 Converg. threshold II (energy diff.) 1.000e-05 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 COSX micro iterations for RIJONX calc off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.069e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:-.9391,1.1326,-.6685;1.7908,1.8447,.4268;2.3406,2.3041,-.2181;-2.6716,.2867,1.9023;-1.9999,-.3828,1.7288;2.3545,1.1061,.7646;-2.2779,.8414,2.5832;-.0249,.68,-.85;.7205,1.1719,-.3171;-2.2815,1.6832,-.3729;-2.5183,1.2139,.4649;-2.8746,1.3252,-1.0433;3.2155,-.299,1.2397;2.6192,-.7511,1.8463;3.1736,-.8289,.4359;-.0691,-.8157,-.7009;1.1112,-1.3363,-1.2091;-.2001,-1.1663,.6487;-1.1651,-1.2644,-1.4217; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1364 GEPOL Volume 939.1584 GEPOL Surface-area 704.5352 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43777061 556.07411498 -1261.51188559 -2086.49690942 824.98502383 -0.05984716 -1406.55363442 701.11586381 2.00616433 41.000015421839 41.000015421839 82.000030843678 -44.220660697748 -3.737504291153 -47.958164988901 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6829 -681.6193 -681.5854 -531.1288 -530.6678 -530.6316 -530.6201 -530.5962 -192.2286 -35.6810 -34.3726 -34.3477 -31.4701 -30.8134 -30.6601 -30.3594 -30.1700 -17.6299 -17.3656 -16.3474 -16.3336 -16.2374 -16.2162 -15.9490 -15.3005 -15.0099 -13.6020 -13.1719 -12.9486 -12.7722 -12.6390 -12.4448 -12.3429 -12.0661 -11.9146 -11.5299 -11.2880 -10.6298 -10.4578 -10.3952 -10.3157 3.1717 3.6143 4.6503 4.9221 5.9090 5.9942 6.9799 7.0966 7.8527 8.3493 8.4011 8.8855 10.1477 10.4456 11.3908 13.0879 13.8114 14.9517 22.0065 22.4804 22.7297 23.5025 24.1420 24.2770 25.0278 25.2411 25.6490 26.4317 26.6827 26.9713 27.6288 28.2348 28.5730 29.4767 29.7972 30.2078 30.8028 31.1813 31.3561 31.5302 32.0506 32.2592 32.4444 32.6951 33.2368 33.6193 33.9390 34.0997 34.6223 35.0034 35.2502 35.7119 36.4220 36.5945 37.1460 37.4168 38.3263 40.1225 40.5489 42.0286 45.0412 45.9179 46.2276 47.0327 47.4847 47.7884 47.8280 47.8672 48.0254 48.0402 48.2441 48.3542 48.4284 48.6493 48.8407 48.9596 49.0333 49.2765 49.6609 51.8726 52.1915 52.4783 52.8514 53.8131 55.5248 57.1202 60.2059 64.9308 65.2845 66.9799 67.2449 68.2653 68.7362 69.5403 69.8419 72.4883 72.7950 74.2260 74.6165 76.5541 80.1693 82.6470 88.1633 88.9202 88.9871 270.1953 687.2969 688.5397 693.4574 695.0692 698.6040 890.5173 891.3878 899.4497 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.524255 -0.900130 0.476853 -0.875538 0.470654 0.478467 0.473440 -0.818592 0.526874 -0.898082 0.476627 0.476263 -0.865611 0.475313 0.473399 0.699387 -0.392409 -0.406322 -0.394847 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4757 8.9001 0.5231 8.8755 0.5293 0.5215 0.5266 8.8186 0.4731 8.8981 0.5234 0.5237 8.8656 0.5247 0.5266 4.3006 9.3924 9.4063 9.3948 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5243 -0.9001 0.4769 -0.8755 0.4707 0.4785 0.4734 -0.8186 0.5269 -0.8981 0.4766 0.4763 -0.8656 0.4753 0.4734 0.6994 -0.3924 -0.4063 -0.3948 0.7455 1.6743 0.7578 1.6812 0.7788 0.7953 0.7603 1.8157 0.7424 1.6781 0.7970 0.7592 1.6961 0.7596 0.7658 3.6749 1.0074 0.9985 1.0036 0.7455 1.6743 0.7578 1.6812 0.7788 0.7953 0.7603 1.8157 0.7424 1.6781 0.7970 0.7592 1.6961 0.7596 0.7658 3.6749 1.0074 0.9985 1.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5068 0.2347 0.7574 0.6366 0.2403 0.7353 0.7624 0.1586 0.1577 0.4975 0.7553 0.6375 0.7570 0.7580 0.7529 0.9623 0.9156 0.9685 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006656957 -705.382489864907 1.01922 -0.38780 0.63142 11.08794 -9.67009 1.41785 7.71078 -6.42001 1.29076 2.01868 5.13107