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:-.7287,1.1048,-.7287;1.7017,1.8122,.9656;2.5187,1.259,.9141;-3.5815,-.1776,.3144;-2.971,-.4859,.992;1.3315,1.6258,1.8383;-3.5583,-.8752,-.3496;.185,.6134,-.6626;.7877,1.1278,-.0024;-2.0409,1.7602,-.8148;-2.0281,2.5028,-.1993;-2.6613,1.1066,-.4151;3.7651,.1138,.6166;3.2276,-.5365,.1506;3.9958,-.3183,1.446;.0818,-.8653,-.3969;-.8314,-1.386,-1.297;1.347,-1.4181,-.5981;-.3296,-1.0942,.9123; 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 551.9795930586 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 2.126e-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:-.7287,1.1048,-.7287;1.7017,1.8122,.9656;2.5187,1.259,.9141;-3.5815,-.1776,.3144;-2.971,-.4859,.992;1.3315,1.6258,1.8383;-3.5583,-.8752,-.3496;.185,.6134,-.6626;.7877,1.1278,-.0024;-2.0409,1.7602,-.8148;-2.0281,2.5028,-.1993;-2.6613,1.1066,-.4151;3.7651,.1138,.6166;3.2276,-.5365,.1506;3.9958,-.3183,1.446;.0818,-.8653,-.3969;-.8314,-1.386,-1.297;1.347,-1.4181,-.5981;-.3296,-1.0942,.9123; 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 1367 GEPOL Volume 935.9114 GEPOL Surface-area 701.3969 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43790124 551.97959306 -1257.41749430 -2078.27200270 820.85450840 -0.06398870 -1406.55600399 701.11810276 2.00616130 40.999987806045 40.999987806045 81.999975612091 -44.220133204383 -3.737035886321 -47.957169090704 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 -681.7189 -681.6289 -681.6018 -531.1650 -530.6552 -530.6426 -530.6127 -530.5785 -192.2510 -35.7078 -34.4213 -34.3486 -31.4986 -30.7944 -30.6450 -30.3570 -30.1761 -17.6576 -17.3815 -16.4114 -16.3364 -16.1859 -16.1337 -15.9556 -15.3105 -15.0468 -13.4770 -13.0888 -13.0449 -12.7725 -12.6366 -12.5092 -12.4329 -12.0878 -11.9565 -11.5446 -11.3597 -10.5474 -10.4569 -10.3825 -10.3163 3.1674 3.5679 4.6612 4.9746 5.9004 5.9409 6.9667 7.1164 7.8459 8.2602 8.5802 8.7305 10.0624 10.4447 11.3677 13.0278 13.7695 14.9409 21.9716 22.3334 22.9035 23.5048 23.5277 24.6283 25.2665 25.3876 25.8734 26.4694 26.6780 27.0924 27.5453 27.9863 28.8310 29.3448 29.8659 30.3269 30.8002 30.9062 31.1092 31.5037 32.0433 32.2567 32.8213 32.8929 33.0668 33.4676 33.9499 34.0903 34.2076 34.7878 35.4817 36.1263 36.4520 36.5181 36.9910 37.4289 38.2619 40.2147 40.6328 41.8706 45.0609 45.8709 46.1984 47.1176 47.4579 47.7203 47.8346 47.8810 48.0580 48.1964 48.3098 48.3657 48.5403 48.6915 48.7602 48.9597 49.0615 49.4357 49.5074 51.8331 52.2594 52.5731 52.8827 53.7156 55.3084 57.0205 60.1441 64.9789 65.4286 66.9125 67.3828 68.2791 68.6563 69.2934 70.0505 72.5188 72.6560 74.1562 74.3782 76.3519 79.9199 82.4652 88.0250 88.8846 89.0213 270.2442 687.2740 688.6808 693.2134 695.0139 698.5816 890.5406 891.2854 899.3029 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 0.527016 -0.897855 0.475420 -0.866205 0.473177 0.474834 0.473790 -0.817814 0.523386 -0.898413 0.477374 0.478020 -0.876043 0.468312 0.472823 0.700402 -0.392032 -0.397881 -0.398310 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 0.4730 8.8979 0.5246 8.8662 0.5268 0.5252 0.5262 8.8178 0.4766 8.8984 0.5226 0.5220 8.8760 0.5317 0.5272 4.2996 9.3920 9.3979 9.3983 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 0.5270 -0.8979 0.4754 -0.8662 0.4732 0.4748 0.4738 -0.8178 0.5234 -0.8984 0.4774 0.4780 -0.8760 0.4683 0.4728 0.7004 -0.3920 -0.3979 -0.3983 0.7421 1.6773 0.7981 1.6941 0.7656 0.7602 0.7619 1.8169 0.7479 1.6762 0.7576 0.7955 1.6795 0.7821 0.7615 3.6724 1.0066 1.0050 1.0047 0.7421 1.6773 0.7981 1.6941 0.7656 0.7602 0.7619 1.8169 0.7479 1.6762 0.7576 0.7955 1.6795 0.7821 0.7615 3.6724 1.0066 1.0050 1.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4994 0.2388 0.6402 0.7586 0.2322 0.1579 0.7537 0.7584 0.1529 0.5108 0.7514 0.7569 0.6413 0.7353 0.7632 0.9669 0.9268 0.9567 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006620787 -705.382474013199 -0.49444 0.29970 -0.19474 10.84414 -9.84091 1.00323 5.10896 -2.66570 2.44326 2.64838 6.73165 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:-.73,1.1048,-.7298;1.7036,1.8101,.964;2.5164,1.2506,.9113;-3.5813,-.1741,.3101;-2.9778,-.4886,.9919;1.3368,1.6311,1.8379;-3.5613,-.8724,-.3535;.1837,.6144,-.6631;.7868,1.1279,-.0016;-2.043,1.7618,-.8112;-2.0339,2.502,-.1932;-2.6638,1.1044,-.4162;3.77,.1119,.6138;3.237,-.5416,.1463;3.9882,-.314,1.4495;.0839,-.8639,-.3952;-.827,-1.3906,-1.2962;1.3506,-1.4141,-.5944;-.3275,-1.0904,.9151; 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 551.9014444026 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 2.129e-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 0.006 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:-.73,1.1048,-.7298;1.7036,1.8101,.964;2.5164,1.2506,.9113;-3.5813,-.1741,.3101;-2.9778,-.4886,.9919;1.3368,1.6311,1.8379;-3.5613,-.8724,-.3535;.1837,.6144,-.6631;.7868,1.1279,-.0016;-2.043,1.7618,-.8112;-2.0339,2.502,-.1932;-2.6638,1.1044,-.4162;3.77,.1119,.6138;3.237,-.5416,.1463;3.9882,-.314,1.4495;.0839,-.8639,-.3952;-.827,-1.3906,-1.2962;1.3506,-1.4141,-.5944;-.3275,-1.0904,.9151; 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 1370 GEPOL Volume 935.7098 GEPOL Surface-area 701.5418 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43787784 551.90144440 -1257.33932225 -2078.12548995 820.78616770 -0.06403046 -1406.55103853 701.11316069 2.00616836 40.999988769442 40.999988769442 81.999977538885 -44.219873288262 -3.737029151884 -47.956902440146 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 -681.7176 -681.6247 -681.5967 -531.1715 -530.6448 -530.6423 -530.6073 -530.5768 -192.2552 -35.6999 -34.4143 -34.3441 -31.4996 -30.7941 -30.6463 -30.3521 -30.1783 -17.6548 -17.3877 -16.4052 -16.3305 -16.1839 -16.1423 -15.9510 -15.3071 -15.0399 -13.4793 -13.0886 -13.0418 -12.7698 -12.6354 -12.5092 -12.4304 -12.0849 -11.9526 -11.5428 -11.3594 -10.5452 -10.4556 -10.3771 -10.3220 3.1703 3.5674 4.6644 4.9838 5.9037 5.9399 6.9635 7.1127 7.8373 8.2768 8.5756 8.7317 10.0620 10.4352 11.3653 13.0183 13.7465 14.9192 21.9559 22.3355 22.8936 23.5058 23.5355 24.6266 25.2644 25.3813 25.8735 26.4675 26.6783 27.1069 27.5563 27.9931 28.8303 29.3531 29.8731 30.3327 30.8045 30.9300 31.1249 31.5144 32.0483 32.2488 32.8122 32.8967 33.0824 33.4832 33.9503 34.0803 34.2045 34.7844 35.4856 36.1164 36.4395 36.5203 36.9779 37.4336 38.2167 40.2001 40.6221 41.8707 45.0569 45.8331 46.2004 47.1251 47.4575 47.7226 47.8351 47.8787 48.0542 48.1955 48.3059 48.3596 48.5495 48.6844 48.7490 48.9357 49.0548 49.4118 49.5002 51.8290 52.2636 52.5626 52.8836 53.7140 55.3183 57.0137 60.1431 64.9657 65.4234 66.8917 67.3530 68.3349 68.6944 69.2844 70.0598 72.5133 72.6465 74.1704 74.4389 76.3343 79.9097 82.4560 88.0014 88.8403 89.0170 270.2265 687.2761 688.6705 693.2554 695.0491 698.5722 890.5172 891.2743 899.2817 -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 0.527047 -0.897883 0.475396 -0.865900 0.473445 0.474829 0.473995 -0.817682 0.523720 -0.899111 0.477089 0.478261 -0.875751 0.468339 0.472791 0.700990 -0.393017 -0.397839 -0.398721 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 0.4730 8.8979 0.5246 8.8659 0.5266 0.5252 0.5260 8.8177 0.4763 8.8991 0.5229 0.5217 8.8758 0.5317 0.5272 4.2990 9.3930 9.3978 9.3987 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 0.5270 -0.8979 0.4754 -0.8659 0.4734 0.4748 0.4740 -0.8177 0.5237 -0.8991 0.4771 0.4783 -0.8758 0.4683 0.4728 0.7010 -0.3930 -0.3978 -0.3987 0.7422 1.6771 0.7982 1.6948 0.7653 0.7602 0.7616 1.8172 0.7473 1.6752 0.7579 0.7952 1.6800 0.7820 0.7614 3.6718 1.0054 1.0050 1.0042 0.7422 1.6771 0.7982 1.6948 0.7653 0.7602 0.7616 1.8172 0.7473 1.6752 0.7579 0.7952 1.6800 0.7820 0.7614 3.6718 1.0054 1.0050 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 0.4996 0.2387 0.6399 0.7586 0.2321 0.1583 0.7536 0.7582 0.1538 0.5103 0.7519 0.7572 0.6401 0.7354 0.7632 0.9658 0.9270 0.9563 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006618183 -705.382465948914 -0.52968 0.30998 -0.21970 10.82995 -9.83692 0.99303 5.09546 -2.64601 2.44945 2.65220 6.74135 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:-.7325,1.1052,-.726;1.7055,1.807,.962;2.5189,1.2485,.9052;-3.5856,-.1718,.3036;-2.9849,-.4884,.9873;1.3438,1.6299,1.8375;-3.5648,-.8694,-.3608;.1816,.6159,-.6629;.7875,1.1286,-.0023;-2.0479,1.7601,-.8079;-2.0402,2.5019,-.192;-2.6673,1.1015,-.4102;3.7739,.1104,.6127;3.2461,-.5464,.1436;3.9842,-.3117,1.4523;.0865,-.8619,-.392;-.8239,-1.3932,-1.2925;1.3539,-1.4102,-.5915;-.3236,-1.0865,.9196; 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 551.8469398967 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 2.131e-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:-.7325,1.1052,-.726;1.7055,1.807,.962;2.5189,1.2485,.9052;-3.5856,-.1718,.3036;-2.9849,-.4884,.9873;1.3438,1.6299,1.8375;-3.5648,-.8694,-.3608;.1816,.6159,-.6629;.7875,1.1286,-.0023;-2.0479,1.7601,-.8079;-2.0402,2.5019,-.192;-2.6673,1.1015,-.4102;3.7739,.1104,.6127;3.2461,-.5464,.1436;3.9842,-.3117,1.4523;.0865,-.8619,-.392;-.8239,-1.3932,-1.2925;1.3539,-1.4102,-.5915;-.3236,-1.0865,.9196; 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 1370 GEPOL Volume 935.3783 GEPOL Surface-area 701.5885 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43785444 551.84693990 -1257.28479434 -2078.02724643 820.74245210 -0.06406455 -1406.54869619 701.11084175 2.00617165 40.999989617199 40.999989617199 81.999979234399 -44.219740828373 -3.737063041793 -47.956803870166 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 -681.7206 -681.6160 -681.5965 -531.1722 -530.6553 -530.6245 -530.6115 -530.5810 -192.2587 -35.6931 -34.4077 -34.3406 -31.4993 -30.7963 -30.6515 -30.3483 -30.1770 -17.6516 -17.3912 -16.4025 -16.3227 -16.1900 -16.1490 -15.9471 -15.3041 -15.0332 -13.4813 -13.0883 -13.0420 -12.7675 -12.6357 -12.5094 -12.4290 -12.0829 -11.9479 -11.5413 -11.3592 -10.5437 -10.4556 -10.3780 -10.3229 3.1726 3.5657 4.6691 4.9882 5.9052 5.9369 6.9639 7.1097 7.8314 8.2931 8.5675 8.7448 10.0722 10.4240 11.3665 13.0122 13.7254 14.9014 21.9508 22.3323 22.8825 23.5031 23.5475 24.6160 25.2560 25.3813 25.8715 26.4733 26.6777 27.1049 27.5612 28.0037 28.8261 29.3568 29.8757 30.3359 30.8029 30.9422 31.1337 31.5298 32.0509 32.2441 32.8086 32.9057 33.1047 33.4966 33.9574 34.0681 34.2028 34.7831 35.4903 36.1039 36.4356 36.5151 36.9769 37.4340 38.1771 40.1757 40.6198 41.8748 45.0527 45.8050 46.2035 47.1225 47.4580 47.7250 47.8391 47.8761 48.0529 48.1901 48.2945 48.3601 48.5558 48.6810 48.7408 48.9154 49.0526 49.3958 49.5007 51.8257 52.2593 52.5576 52.8761 53.7201 55.3100 57.0101 60.1467 64.9500 65.4066 66.8716 67.3363 68.3546 68.7701 69.2739 70.0675 72.4915 72.6378 74.1988 74.5194 76.3391 79.9001 82.4579 87.9801 88.8104 89.0079 270.2117 687.2739 688.6675 693.2954 695.0806 698.5756 890.4973 891.2656 899.2634 -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 0.526939 -0.897996 0.475535 -0.865638 0.473827 0.474972 0.474269 -0.817475 0.524056 -0.899780 0.476708 0.478409 -0.875597 0.468410 0.472810 0.701424 -0.393977 -0.397788 -0.399106 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 0.4731 8.8980 0.5245 8.8656 0.5262 0.5250 0.5257 8.8175 0.4759 8.8998 0.5233 0.5216 8.8756 0.5316 0.5272 4.2986 9.3940 9.3978 9.3991 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 0.5269 -0.8980 0.4755 -0.8656 0.4738 0.4750 0.4743 -0.8175 0.5241 -0.8998 0.4767 0.4784 -0.8756 0.4684 0.4728 0.7014 -0.3940 -0.3978 -0.3991 0.7425 1.6771 0.7981 1.6957 0.7648 0.7601 0.7613 1.8176 0.7467 1.6742 0.7582 0.7950 1.6804 0.7819 0.7614 3.6713 1.0041 1.0052 1.0037 0.7425 1.6771 0.7981 1.6957 0.7648 0.7601 0.7613 1.8176 0.7467 1.6742 0.7582 0.7950 1.6804 0.7819 0.7614 3.6713 1.0041 1.0052 1.0037 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.4997 0.2388 0.6395 0.7585 0.2321 0.1585 0.7534 0.7580 0.1551 0.5098 0.7526 0.7575 0.6386 0.7356 0.7631 0.9646 0.9272 0.9560 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006616433 -705.382439316254 -0.55322 0.33187 -0.22135 10.81659 -9.82582 0.99077 5.07000 -2.61736 2.45264 2.65444 6.74705 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:-.7358,1.1063,-.7204;1.7154,1.802,.9532;2.5259,1.2391,.8963;-3.5933,-.1666,.2903;-2.9994,-.4893,.9774;1.357,1.6351,1.8321;-3.5761,-.8644,-.3741;.1788,.6189,-.6601;.7874,1.1301,.0008;-2.0553,1.7585,-.8001;-2.0541,2.4952,-.1782;-2.6768,1.0933,-.4125;3.7852,.1076,.6099;3.2612,-.5521,.1408;3.9815,-.3078,1.4564;.0901,-.8577,-.3848;-.8186,-1.395,-1.2857;1.3588,-1.4034,-.5828;-.3205,-1.0804,.9274; 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 551.7653183682 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 2.133e-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:-.7358,1.1063,-.7204;1.7154,1.802,.9532;2.5259,1.2391,.8963;-3.5933,-.1666,.2903;-2.9994,-.4893,.9774;1.357,1.6351,1.8321;-3.5761,-.8644,-.3741;.1788,.6189,-.6601;.7874,1.1301,.0008;-2.0553,1.7585,-.8001;-2.0541,2.4952,-.1782;-2.6768,1.0933,-.4125;3.7852,.1076,.6099;3.2612,-.5521,.1408;3.9815,-.3078,1.4564;.0901,-.8577,-.3848;-.8186,-1.395,-1.2857;1.3588,-1.4034,-.5828;-.3205,-1.0804,.9274; 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 1374 GEPOL Volume 934.8179 GEPOL Surface-area 701.6942 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43795803 551.76531837 -1257.20327640 -2077.88659438 820.68331798 -0.06426043 -1406.54789887 701.10994084 2.00617309 40.999987961952 40.999987961952 81.999975923905 -44.219587110841 -3.737207194053 -47.956794304895 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 -681.7217 -681.6086 -681.5953 -531.1695 -530.6692 -530.6110 -530.6083 -530.5883 -192.2578 -35.6847 -34.4000 -34.3343 -31.4961 -30.8015 -30.6622 -30.3414 -30.1687 -17.6455 -17.3946 -16.4010 -16.3123 -16.2030 -16.1536 -15.9419 -15.2994 -15.0243 -13.4850 -13.0897 -13.0397 -12.7647 -12.6361 -12.5126 -12.4238 -12.0768 -11.9408 -11.5378 -11.3576 -10.5430 -10.4546 -10.3724 -10.3270 3.1769 3.5627 4.6739 4.9922 5.9064 5.9330 6.9666 7.1063 7.8185 8.3236 8.5587 8.7783 10.1008 10.4090 11.3750 13.0073 13.6986 14.8855 21.9312 22.3276 22.8547 23.4847 23.5635 24.6021 25.2410 25.3768 25.8634 26.4702 26.6737 27.1044 27.5731 28.0189 28.8222 29.3615 29.8783 30.3479 30.8068 30.9683 31.1556 31.5426 32.0503 32.2426 32.8003 32.9163 33.1223 33.5267 33.9614 34.0549 34.2033 34.7827 35.5012 36.0853 36.4192 36.5144 36.9737 37.4414 38.1242 40.1465 40.6172 41.8909 45.0475 45.7828 46.2062 47.1326 47.4595 47.7291 47.8467 47.8709 48.0475 48.1910 48.2756 48.3566 48.5773 48.6739 48.7360 48.8989 49.0599 49.3667 49.5068 51.8199 52.2397 52.5559 52.8659 53.7361 55.3061 57.0083 60.1667 64.9329 65.3919 66.8462 67.3246 68.3992 68.8268 69.2665 70.0855 72.4943 72.6222 74.2311 74.6790 76.3810 79.8997 82.4712 87.9549 88.7863 89.0005 270.2064 687.2740 688.6691 693.3813 695.1529 698.5872 890.4786 891.2540 899.2408 -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 0.526790 -0.898062 0.475725 -0.865030 0.474488 0.475255 0.474840 -0.817205 0.524622 -0.901548 0.476100 0.478928 -0.875110 0.468509 0.472876 0.701333 -0.395366 -0.397635 -0.399510 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 0.4732 8.8981 0.5243 8.8650 0.5255 0.5247 0.5252 8.8172 0.4754 8.9015 0.5239 0.5211 8.8751 0.5315 0.5271 4.2987 9.3954 9.3976 9.3995 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 0.5268 -0.8981 0.4757 -0.8650 0.4745 0.4753 0.4748 -0.8172 0.5246 -0.9015 0.4761 0.4789 -0.8751 0.4685 0.4729 0.7013 -0.3954 -0.3976 -0.3995 0.7430 1.6770 0.7980 1.6975 0.7640 0.7598 0.7607 1.8179 0.7457 1.6718 0.7587 0.7945 1.6814 0.7816 0.7613 3.6716 1.0022 1.0055 1.0031 0.7430 1.6770 0.7980 1.6975 0.7640 0.7598 0.7607 1.8179 0.7457 1.6718 0.7587 0.7945 1.6814 0.7816 0.7613 3.6716 1.0022 1.0055 1.0031 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5001 0.2386 0.6385 0.7582 0.2328 0.1594 0.7530 0.7575 0.1577 0.5082 0.7542 0.7580 0.6355 0.7358 0.7630 0.9628 0.9278 0.9559 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006612697 -705.382509146217 -0.59901 0.35199 -0.24702 10.78150 -9.80682 0.97468 5.01720 -2.55404 2.46317 2.66049 6.76243 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:-.7395,1.1081,-.7115;1.726,1.7986,.9429;2.5358,1.2344,.8829;-3.6032,-.165,.2747;-3.0197,-.4955,.9671;1.3744,1.6391,1.8267;-3.5881,-.8619,-.3908;.1756,.6218,-.6565;.7916,1.134,-.0012;-2.0615,1.7574,-.7917;-2.0656,2.4894,-.1643;-2.6828,1.0866,-.4107;3.7979,.1052,.6106;3.2833,-.558,.1359;3.9753,-.3034,1.4652;.0898,-.8538,-.3776;-.8189,-1.3962,-1.2755;1.3594,-1.3969,-.5757;-.3185,-1.0744,.9355; 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 551.6405139328 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 2.136e-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 0.006 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:-.7395,1.1081,-.7115;1.726,1.7986,.9429;2.5358,1.2344,.8829;-3.6032,-.165,.2747;-3.0197,-.4955,.9671;1.3744,1.6391,1.8267;-3.5881,-.8619,-.3908;.1756,.6218,-.6565;.7916,1.134,-.0012;-2.0615,1.7574,-.7917;-2.0656,2.4894,-.1643;-2.6828,1.0866,-.4107;3.7979,.1052,.6106;3.2833,-.558,.1359;3.9753,-.3034,1.4652;.0898,-.8538,-.3776;-.8189,-1.3962,-1.2755;1.3594,-1.3969,-.5757;-.3185,-1.0744,.9355; 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 1373 GEPOL Volume 934.5597 GEPOL Surface-area 702.0823 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43792786 551.64051393 -1257.07844180 -2077.67324966 820.59480786 -0.06439187 -1406.54736037 701.10943251 2.00617378 40.999986143298 40.999986143298 81.999972286596 -44.219608707182 -3.737336759176 -47.956945466358 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 -681.7123 -681.6007 -681.5862 -531.1597 -530.6792 -530.6168 -530.5972 -530.5915 -192.2462 -35.6778 -34.3918 -34.3264 -31.4871 -30.8052 -30.6671 -30.3360 -30.1590 -17.6368 -17.3949 -16.3932 -16.3034 -16.2126 -16.1584 -15.9387 -15.2934 -15.0183 -13.4882 -13.0918 -13.0329 -12.7610 -12.6338 -12.5122 -12.4156 -12.0687 -11.9331 -11.5298 -11.3505 -10.5395 -10.4529 -10.3702 -10.3276 3.1805 3.5550 4.6753 4.9913 5.9040 5.9320 6.9655 7.1051 7.8079 8.3421 8.5440 8.8122 10.1284 10.3952 11.3896 13.0086 13.6873 14.8930 21.9095 22.3161 22.8331 23.4710 23.5862 24.5975 25.2300 25.3674 25.8567 26.4720 26.6604 27.1042 27.5781 28.0316 28.8181 29.3661 29.8740 30.3539 30.8213 30.9713 31.1621 31.5582 32.0529 32.2390 32.7976 32.9174 33.1412 33.5424 33.9619 34.0419 34.2003 34.7906 35.5140 36.0730 36.4045 36.5135 36.9737 37.4548 38.0700 40.0875 40.6245 41.9035 45.0501 45.8015 46.2293 47.1357 47.4591 47.7323 47.8526 47.8716 48.0479 48.1908 48.2635 48.3532 48.5984 48.6640 48.7351 48.9159 49.0666 49.3297 49.5172 51.8178 52.2297 52.5435 52.8676 53.7494 55.3151 57.0269 60.1967 64.9278 65.3280 66.8707 67.3140 68.3912 68.8817 69.2757 70.1015 72.4890 72.5918 74.2710 74.8174 76.4420 79.9204 82.4987 87.9440 88.7985 89.0044 270.2286 687.2696 688.6489 693.4441 695.2079 698.5968 890.4896 891.2576 899.2378 -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 0.526641 -0.898216 0.476043 -0.864648 0.475040 0.475498 0.475220 -0.817350 0.525134 -0.902588 0.475608 0.479304 -0.874421 0.468605 0.473042 0.700063 -0.395672 -0.397774 -0.399528 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 0.4734 8.8982 0.5240 8.8646 0.5250 0.5245 0.5248 8.8174 0.4749 8.9026 0.5244 0.5207 8.8744 0.5314 0.5270 4.2999 9.3957 9.3978 9.3995 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 0.5266 -0.8982 0.4760 -0.8646 0.4750 0.4755 0.4752 -0.8174 0.5251 -0.9026 0.4756 0.4793 -0.8744 0.4686 0.4730 0.7001 -0.3957 -0.3978 -0.3995 0.7432 1.6769 0.7978 1.6986 0.7633 0.7597 0.7604 1.8176 0.7448 1.6704 0.7591 0.7941 1.6826 0.7812 0.7611 3.6735 1.0017 1.0050 1.0030 0.7432 1.6769 0.7978 1.6986 0.7633 0.7597 0.7604 1.8176 0.7448 1.6704 0.7591 0.7941 1.6826 0.7812 0.7611 3.6735 1.0017 1.0050 1.0030 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5003 0.2386 0.6375 0.7580 0.2334 0.1601 0.7528 0.7571 0.1594 0.5068 0.7551 0.7584 0.6333 0.7367 0.7628 0.9625 0.9286 0.9564 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006605448 -705.382517321894 -0.61030 0.35213 -0.25817 10.74835 -9.78447 0.96388 4.95757 -2.49139 2.46617 2.66040 6.76219 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:-.7395,1.1081,-.7115;1.726,1.7986,.9429;2.5358,1.2344,.8829;-3.6032,-.165,.2747;-3.0197,-.4955,.9671;1.3744,1.6391,1.8267;-3.5881,-.8619,-.3908;.1756,.6218,-.6565;.7916,1.134,-.0012;-2.0615,1.7574,-.7917;-2.0656,2.4894,-.1643;-2.6828,1.0866,-.4107;3.7979,.1052,.6106;3.2833,-.558,.1359;3.9753,-.3034,1.4652;.0898,-.8538,-.3776;-.8189,-1.3962,-1.2755;1.3594,-1.3969,-.5757;-.3185,-1.0744,.9355; 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 551.6405139328 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 2.136e-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:-.7395,1.1081,-.7115;1.726,1.7986,.9429;2.5358,1.2344,.8829;-3.6032,-.165,.2747;-3.0197,-.4955,.9671;1.3744,1.6391,1.8267;-3.5881,-.8619,-.3908;.1756,.6218,-.6565;.7916,1.134,-.0012;-2.0615,1.7574,-.7917;-2.0656,2.4894,-.1643;-2.6828,1.0866,-.4107;3.7979,.1052,.6106;3.2833,-.558,.1359;3.9753,-.3034,1.4652;.0898,-.8538,-.3776;-.8189,-1.3962,-1.2755;1.3594,-1.3969,-.5757;-.3185,-1.0744,.9355; 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 1373 GEPOL Volume 934.5597 GEPOL Surface-area 702.0823 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43790098 551.64051393 -1257.07841491 -2077.67182950 820.59341459 -0.06439158 -1406.54561529 701.10771431 2.00617621 40.999986144422 40.999986144422 81.999972288844 -44.219560525121 -3.737335517299 -47.956896042420 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 -681.7095 -681.5996 -681.5859 -531.1561 -530.6836 -530.6177 -530.5935 -530.5832 -192.2475 -35.6774 -34.3912 -34.3262 -31.4859 -30.8050 -30.6670 -30.3352 -30.1579 -17.6361 -17.3939 -16.3929 -16.3016 -16.2139 -16.1578 -15.9382 -15.2930 -15.0179 -13.4874 -13.0917 -13.0325 -12.7606 -12.6334 -12.5117 -12.4150 -12.0681 -11.9326 -11.5293 -11.3497 -10.5391 -10.4528 -10.3692 -10.3266 3.1806 3.5551 4.6757 4.9916 5.9042 5.9318 6.9660 7.1052 7.8081 8.3423 8.5442 8.8125 10.1289 10.3957 11.3896 13.0084 13.6872 14.8928 21.9099 22.3162 22.8331 23.4713 23.5868 24.5974 25.2306 25.3678 25.8571 26.4721 26.6608 27.1045 27.5787 28.0314 28.8183 29.3663 29.8744 30.3542 30.8205 30.9718 31.1624 31.5587 32.0538 32.2397 32.7981 32.9176 33.1414 33.5427 33.9625 34.0424 34.2006 34.7909 35.5142 36.0731 36.4047 36.5138 36.9740 37.4550 38.0701 40.0880 40.6250 41.9040 45.0505 45.8016 46.2295 47.1356 47.4596 47.7323 47.8533 47.8728 48.0482 48.1916 48.2625 48.3536 48.5991 48.6635 48.7356 48.9160 49.0671 49.3304 49.5183 51.8181 52.2299 52.5441 52.8681 53.7502 55.3154 57.0272 60.1968 64.9268 65.3287 66.8706 67.3139 68.3912 68.8831 69.2757 70.1013 72.4879 72.5924 74.2710 74.8188 76.4429 79.9212 82.4990 87.9439 88.7983 89.0044 270.2275 687.2697 688.6496 693.4460 695.2106 698.6000 890.4903 891.2595 899.2388 -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 0.526610 -0.898234 0.476048 -0.864712 0.475067 0.475502 0.475251 -0.817305 0.525126 -0.902484 0.475552 0.479282 -0.874369 0.468588 0.473020 0.699986 -0.395659 -0.397748 -0.399522 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 0.4734 8.8982 0.5240 8.8647 0.5249 0.5245 0.5247 8.8173 0.4749 8.9025 0.5244 0.5207 8.8744 0.5314 0.5270 4.3000 9.3957 9.3977 9.3995 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 0.5266 -0.8982 0.4760 -0.8647 0.4751 0.4755 0.4753 -0.8173 0.5251 -0.9025 0.4756 0.4793 -0.8744 0.4686 0.4730 0.7000 -0.3957 -0.3977 -0.3995 0.7432 1.6769 0.7978 1.6986 0.7632 0.7597 0.7603 1.8176 0.7448 1.6705 0.7592 0.7942 1.6827 0.7812 0.7611 3.6736 1.0017 1.0051 1.0030 0.7432 1.6769 0.7978 1.6986 0.7632 0.7597 0.7603 1.8176 0.7448 1.6705 0.7592 0.7942 1.6827 0.7812 0.7611 3.6736 1.0017 1.0051 1.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5003 0.2387 0.6375 0.7579 0.2334 0.1601 0.7528 0.7571 0.1594 0.5068 0.7551 0.7585 0.6334 0.7367 0.7628 0.9625 0.9286 0.9564 0 7 0 9 1 2 1 5 1 8 2 12 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006605448 -705.382490440113 -0.61030 0.35234 -0.25796 10.74835 -9.78452 0.96384 4.95757 -2.49151 2.46606 2.66026 6.76183