Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0866,1.8121,1.6557;.8395,1.1107,1.7321;.2928,2.3975,.8185;1.489,-.7128,2.1955;2.3483,-.5863,-.7701;1.8576,-1.4247,-.9458;-2.0142,.4708,1.1166;-.7753,1.2955,1.4578;3.2674,-.7708,-.9913;-2.704,1.0767,.8232;1.9152,.0643,1.8169;2.1185,-.1913,.8857;1.1058,1.3659,-2.2453;1.5991,.6746,-1.7553;.2357,.9758,-2.3794;.5661,3.1875,-.3839;.789,2.5346,-1.1002;1.3765,3.6866,-.2328;.8725,-2.8257,-1.1487;.3745,-2.632,-1.9512;.2454,-2.6355,-.4376;-1.7947,-.6216,.178;-.822,-1.4648,.7556;-2.9599,-1.3611,-.0491;-1.3211,-.1578,-1.0634; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 809.7831387284 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 2.125e-02 Time for diagonalization 0.012 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 0.024 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0866,1.8121,1.6557;.8395,1.1107,1.7321;.2928,2.3975,.8185;1.489,-.7128,2.1955;2.3483,-.5863,-.7701;1.8576,-1.4247,-.9458;-2.0142,.4708,1.1166;-.7753,1.2955,1.4578;3.2674,-.7708,-.9913;-2.704,1.0767,.8232;1.9152,.0643,1.8169;2.1185,-.1913,.8857;1.1058,1.3659,-2.2453;1.5991,.6746,-1.7553;.2357,.9758,-2.3794;.5661,3.1875,-.3839;.789,2.5346,-1.1002;1.3765,3.6866,-.2328;.8725,-2.8257,-1.1487;.3745,-2.632,-1.9512;.2454,-2.6355,-.4376;-1.7947,-.6216,.178;-.822,-1.4648,.7556;-2.9599,-1.3611,-.0491;-1.3211,-.1578,-1.0634; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 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 1764 GEPOL Volume 1149.9863 GEPOL Surface-area 847.7358 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02637976 809.78313873 -1667.80951849 -2803.10900493 1135.29948644 -0.07147724 -1710.73148653 852.70510677 2.00624046 51.000091032397 51.000091032397 102.000182064793 -54.241394559002 -4.636933355291 -58.878327914293 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5197 -681.3232 -681.2432 -531.3756 -530.5906 -530.5643 -530.5215 -530.5109 -530.2294 -530.1848 -191.7669 -35.3449 -34.0976 -33.9460 -31.8531 -30.7809 -30.5895 -30.4301 -30.1721 -29.9428 -29.8673 -17.2306 -17.1080 -17.0186 -16.3378 -16.2830 -16.2605 -16.1013 -15.9923 -15.6958 -14.9589 -14.8519 -13.5422 -13.3754 -13.0604 -12.8068 -12.6681 -12.5364 -12.4203 -12.2630 -11.9545 -11.7537 -11.7429 -11.2647 -11.0205 -10.5064 -10.4714 -10.3345 -10.3237 -10.1032 -10.0227 2.8638 4.0897 4.3360 4.4863 4.9756 5.3854 6.5508 6.8516 7.4407 7.8149 7.8991 8.4844 8.8054 9.1661 9.5524 9.6773 10.3293 10.5239 12.7289 13.0730 13.4471 15.1162 21.1345 21.6790 22.6084 23.1052 23.2142 23.6259 24.2125 24.5954 24.6769 25.0434 25.2319 25.9946 26.3326 26.6080 27.1892 27.3326 27.4911 27.9553 28.5291 28.6649 28.9309 30.0401 30.3552 30.7211 31.2216 31.4719 31.7651 31.8670 31.9489 32.2146 32.4373 32.7086 33.0031 33.2687 33.3683 33.5863 34.2485 34.3785 34.7620 35.2355 35.5393 35.9502 36.4356 36.9458 37.3366 37.7516 38.2559 38.6265 40.1174 40.2515 41.3786 42.2789 45.3143 46.4269 46.7186 46.7772 46.9716 47.4550 47.7453 47.7901 47.9275 48.0036 48.1264 48.2218 48.2530 48.4000 48.4990 48.6142 48.6815 48.8050 49.1834 49.2979 49.3375 49.4272 49.5919 49.9096 50.9992 51.3096 51.5652 52.1808 53.0485 53.1401 53.7121 54.1360 54.4832 56.7414 62.6922 65.9130 66.2212 67.3710 67.5743 67.9370 68.5264 69.1183 69.2100 70.9566 72.7793 73.0523 73.8738 74.4284 74.7122 75.0392 75.5690 78.7937 79.1095 83.4762 87.3020 89.0994 89.1786 270.7740 687.7491 689.7286 692.1018 694.3794 695.6751 695.8905 698.5967 890.1184 891.0828 898.7684 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.912085 0.505091 0.505425 0.472262 -0.889743 0.475875 -0.770478 0.521736 0.477020 0.482113 -0.901802 0.480126 -0.911949 0.467894 0.458535 -0.906608 0.476254 0.474499 -0.885611 0.470396 0.475324 0.681027 -0.420395 -0.408203 -0.416706 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9121 0.4949 0.4946 0.5277 8.8897 0.5241 8.7705 0.4783 0.5230 0.5179 8.9018 0.5199 8.9119 0.5321 0.5415 8.9066 0.5237 0.5255 8.8856 0.5296 0.5247 4.3190 9.4204 9.4082 9.4167 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9121 0.5051 0.5054 0.4723 -0.8897 0.4759 -0.7705 0.5217 0.4770 0.4821 -0.9018 0.4801 -0.9119 0.4679 0.4585 -0.9066 0.4763 0.4745 -0.8856 0.4704 0.4753 0.6810 -0.4204 -0.4082 -0.4167 1.6733 0.7717 0.7703 0.7649 1.7123 0.7976 1.8728 0.7532 0.7571 0.7466 1.6705 0.7931 1.6423 0.8038 0.7858 1.6607 0.8004 0.7598 1.6733 0.7642 0.7834 3.6929 0.9787 0.9881 0.9835 1.6733 0.7717 0.7703 0.7649 1.7123 0.7976 1.8728 0.7532 0.7571 0.7466 1.6705 0.7931 1.6423 0.8038 0.7858 1.6607 0.8004 0.7598 1.6733 0.7642 0.7834 3.6929 0.9787 0.9881 0.9835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5379 0.5220 0.5391 0.2328 0.2463 0.7579 0.6307 0.7558 0.1496 0.1345 0.1634 0.2090 0.7384 0.8863 0.6412 0.6683 0.7570 0.1801 0.6190 0.7596 0.7638 0.7108 0.8591 0.9577 0.9150 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 13 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009937922 -857.950692508416 17.84211 -15.02672 2.81539 8.44611 -7.49011 0.95600 -1.26307 0.84028 -0.42279 3.00318 7.63349 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0876,1.8105,1.6544;.8372,1.1063,1.7381;.3,2.3921,.8161;1.492,-.7167,2.1945;2.3475,-.5834,-.7715;1.8572,-1.4238,-.9411;-2.0146,.4714,1.1158;-.7751,1.2961,1.4548;3.2666,-.7681,-.9927;-2.7037,1.0779,.8224;1.9152,.0621,1.8151;2.1178,-.1924,.8832;1.101,1.3656,-2.247;1.6004,.6781,-1.7571;.2297,.9736,-2.3689;.5666,3.1874,-.3839;.7879,2.5355,-1.1019;1.3772,3.6868,-.2338;.8736,-2.8251,-1.1412;.3853,-2.6413,-1.9508;.2399,-2.6215,-.4404;-1.7958,-.621,.1771;-.8243,-1.4649,.7558;-2.9608,-1.3597,-.0517;-1.32,-.1572,-1.0639; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 809.9661179478 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 2.124e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.026 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0876,1.8105,1.6544;.8372,1.1063,1.7381;.3,2.3921,.8161;1.492,-.7167,2.1945;2.3475,-.5834,-.7715;1.8572,-1.4238,-.9411;-2.0146,.4714,1.1158;-.7751,1.2961,1.4548;3.2666,-.7681,-.9927;-2.7037,1.0779,.8224;1.9152,.0621,1.8151;2.1178,-.1924,.8832;1.101,1.3656,-2.247;1.6004,.6781,-1.7571;.2297,.9736,-2.3689;.5666,3.1874,-.3839;.7879,2.5355,-1.1019;1.3772,3.6868,-.2338;.8736,-2.8251,-1.1412;.3853,-2.6413,-1.9508;.2399,-2.6215,-.4404;-1.7958,-.621,.1771;-.8243,-1.4649,.7558;-2.9608,-1.3597,-.0517;-1.32,-.1572,-1.0639; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 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 1761 GEPOL Volume 1149.6415 GEPOL Surface-area 847.0576 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02652905 809.96611795 -1667.99264700 -2803.46029338 1135.46764638 -0.07148595 -1710.73293286 852.70640381 2.00623911 51.000088789047 51.000088789047 102.000177578095 -54.241552150874 -4.637031941465 -58.878584092340 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5231 -681.3304 -681.2480 -531.3760 -530.5921 -530.5621 -530.5234 -530.5129 -530.2265 -530.1850 -191.7728 -35.3507 -34.1034 -33.9517 -31.8518 -30.7837 -30.5879 -30.4347 -30.1718 -29.9399 -29.8696 -17.2355 -17.1098 -17.0193 -16.3437 -16.2803 -16.2607 -16.1083 -15.9894 -15.6979 -14.9637 -14.8561 -13.5399 -13.3771 -13.0624 -12.8102 -12.6723 -12.5341 -12.4233 -12.2678 -11.9568 -11.7589 -11.7444 -11.2700 -11.0242 -10.5073 -10.4694 -10.3368 -10.3242 -10.1002 -10.0258 2.8668 4.0937 4.3410 4.4895 4.9768 5.3897 6.5625 6.8522 7.4383 7.8052 7.9015 8.4841 8.8112 9.1917 9.5580 9.6937 10.3301 10.5203 12.7252 13.0719 13.4505 15.1142 21.1342 21.6738 22.6092 23.1074 23.2123 23.6218 24.2191 24.5933 24.6762 25.0413 25.2317 25.9958 26.3383 26.6087 27.1895 27.3341 27.4990 27.9452 28.5259 28.6617 28.9371 30.0457 30.3623 30.7232 31.2362 31.4860 31.7784 31.8742 31.9406 32.2178 32.4377 32.7083 32.9998 33.2821 33.3622 33.5837 34.2392 34.3802 34.7396 35.2326 35.5350 35.9617 36.4298 36.9499 37.3357 37.7469 38.2488 38.6379 40.1857 40.2658 41.3840 42.2941 45.3066 46.4253 46.7184 46.7851 46.9680 47.4632 47.7525 47.7945 47.9319 48.0048 48.1248 48.2224 48.2546 48.3974 48.5032 48.6062 48.6845 48.8161 49.1891 49.3150 49.3419 49.4263 49.6030 49.9187 50.9930 51.2979 51.5648 52.1737 53.0374 53.1542 53.7273 54.1266 54.4895 56.7347 62.6916 65.8975 66.3458 67.3732 67.5774 67.9275 68.5140 69.1225 69.2127 70.9584 72.8449 73.0528 73.8642 74.4236 74.7303 75.0471 75.5583 78.7909 79.1062 83.4791 87.3037 89.0923 89.1861 270.7690 687.7953 689.7297 692.1459 694.3810 695.6938 695.8909 698.6005 890.1066 891.0845 898.7677 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.912159 0.505160 0.505315 0.472271 -0.889807 0.475900 -0.770300 0.521742 0.477084 0.482213 -0.902023 0.480110 -0.912172 0.467877 0.458441 -0.906536 0.476209 0.474549 -0.886196 0.470177 0.475583 0.681478 -0.420347 -0.407704 -0.416865 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9122 0.4948 0.4947 0.5277 8.8898 0.5241 8.7703 0.4783 0.5229 0.5178 8.9020 0.5199 8.9122 0.5321 0.5416 8.9065 0.5238 0.5255 8.8862 0.5298 0.5244 4.3185 9.4203 9.4077 9.4169 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9122 0.5052 0.5053 0.4723 -0.8898 0.4759 -0.7703 0.5217 0.4771 0.4822 -0.9020 0.4801 -0.9122 0.4679 0.4584 -0.9065 0.4762 0.4745 -0.8862 0.4702 0.4756 0.6815 -0.4203 -0.4077 -0.4169 1.6730 0.7717 0.7703 0.7649 1.7124 0.7976 1.8730 0.7531 0.7571 0.7465 1.6702 0.7932 1.6422 0.8038 0.7862 1.6608 0.8005 0.7597 1.6726 0.7643 0.7836 3.6920 0.9790 0.9888 0.9834 1.6730 0.7717 0.7703 0.7649 1.7124 0.7976 1.8730 0.7531 0.7571 0.7465 1.6702 0.7932 1.6422 0.8038 0.7862 1.6608 0.8005 0.7597 1.6726 0.7643 0.7836 3.6920 0.9790 0.9888 0.9834 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5379 0.5217 0.5391 0.2328 0.2466 0.7579 0.6303 0.7557 0.1501 0.1344 0.1638 0.2090 0.7383 0.8867 0.6407 0.6684 0.7564 0.1803 0.6189 0.7596 0.7641 0.7094 0.8579 0.9585 0.9140 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 13 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009944350 -857.950715772726 17.85609 -15.03329 2.82280 8.44006 -7.48663 0.95343 -1.25396 0.83510 -0.41886 3.00877 7.64768 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0918,1.8055,1.6515;.8437,1.1031,1.7301;.2965,2.3912,.8139;1.4932,-.7268,2.1916;2.3472,-.5753,-.7731;1.8569,-1.4179,-.935;-2.0143,.4717,1.1131;-.7709,1.2895,1.4565;3.2659,-.7602,-.9956;-2.701,1.0814,.8208;1.915,.0535,1.813;2.1188,-.1986,.8802;1.0865,1.3634,-2.2501;1.5999,.6836,-1.7626;.212,.9679,-2.3417;.5714,3.1873,-.3837;.7893,2.5358,-1.1035;1.3835,3.684,-.2329;.8775,-2.8213,-1.1181;.4135,-2.666,-1.9476;.2253,-2.5864,-.4433;-1.7991,-.6197,.173;-.831,-1.468,.7521;-2.9647,-1.3545,-.0602;-1.3184,-.1552,-1.0669; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 810.4499776335 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 2.123e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.026 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0918,1.8055,1.6515;.8437,1.1031,1.7301;.2965,2.3912,.8139;1.4932,-.7268,2.1916;2.3472,-.5753,-.7731;1.8569,-1.4179,-.935;-2.0143,.4717,1.1131;-.7709,1.2895,1.4565;3.2659,-.7602,-.9956;-2.701,1.0814,.8208;1.915,.0535,1.813;2.1188,-.1986,.8802;1.0865,1.3634,-2.2501;1.5999,.6836,-1.7626;.212,.9679,-2.3417;.5714,3.1873,-.3837;.7893,2.5358,-1.1035;1.3835,3.684,-.2329;.8775,-2.8213,-1.1181;.4135,-2.666,-1.9476;.2253,-2.5864,-.4433;-1.7991,-.6197,.173;-.831,-1.468,.7521;-2.9647,-1.3545,-.0602;-1.3184,-.1552,-1.0669; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 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 1757 GEPOL Volume 1148.4588 GEPOL Surface-area 845.0569 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02695502 810.44997763 -1668.47693265 -2804.39681986 1135.91988720 -0.07143550 -1710.72894011 852.70198509 2.00624482 51.000093207292 51.000093207292 102.000186414583 -54.240982227658 -4.637232979508 -58.878215207167 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5454 -681.3435 -681.2627 -531.3760 -530.5946 -530.5573 -530.5210 -530.5139 -530.2299 -530.1907 -191.7893 -35.3688 -34.1235 -33.9660 -31.8494 -30.7828 -30.5825 -30.4271 -30.1653 -29.9321 -29.8754 -17.2523 -17.1120 -17.0261 -16.3537 -16.2786 -16.2580 -16.1122 -15.9786 -15.7007 -14.9763 -14.8707 -13.5386 -13.3787 -13.0683 -12.8174 -12.6859 -12.5319 -12.4258 -12.2733 -11.9657 -11.7742 -11.7482 -11.2849 -11.0341 -10.5055 -10.4656 -10.3328 -10.3212 -10.0969 -10.0325 2.8722 4.0977 4.3536 4.4946 4.9772 5.3996 6.5805 6.8591 7.4327 7.7821 7.9029 8.4875 8.8279 9.2309 9.5753 9.7317 10.3388 10.5155 12.7102 13.0651 13.4595 15.1061 21.1312 21.6774 22.6036 23.0974 23.2081 23.6310 24.2198 24.5728 24.6803 25.0303 25.2277 25.9985 26.3420 26.5993 27.1789 27.3286 27.5141 27.9170 28.5255 28.6615 28.9411 30.0489 30.3730 30.7437 31.2400 31.5208 31.7921 31.9070 31.9397 32.2214 32.4313 32.7147 32.9865 33.3281 33.3380 33.5903 34.2160 34.3878 34.7281 35.2259 35.5270 35.9776 36.4227 36.9684 37.3251 37.7330 38.2355 38.6576 40.2227 40.4239 41.3876 42.3313 45.2977 46.4111 46.7242 46.7693 46.9697 47.4882 47.7733 47.8118 47.9367 48.0148 48.1238 48.2248 48.2514 48.4117 48.5067 48.6000 48.6915 48.8414 49.1981 49.3142 49.3635 49.4424 49.6021 49.9349 51.0073 51.2675 51.6107 52.1676 53.0148 53.1683 53.7440 54.1041 54.4852 56.7146 62.6936 65.8500 66.6301 67.3675 67.5680 67.8866 68.4874 69.1228 69.2237 70.9576 72.9217 73.0736 73.8927 74.4060 74.7583 75.0452 75.5281 78.8055 79.1184 83.4778 87.3016 89.0790 89.1970 270.7571 687.9045 689.7366 692.2392 694.3819 695.7093 695.8983 698.5942 890.0742 891.0835 898.7544 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.912378 0.505195 0.505388 0.472216 -0.889967 0.475940 -0.769922 0.521890 0.477134 0.482474 -0.902421 0.480242 -0.912638 0.467757 0.458169 -0.906600 0.475952 0.474568 -0.888242 0.469839 0.476487 0.682813 -0.420288 -0.406450 -0.417157 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9124 0.4948 0.4946 0.5278 8.8900 0.5241 8.7699 0.4781 0.5229 0.5175 8.9024 0.5198 8.9126 0.5322 0.5418 8.9066 0.5240 0.5254 8.8882 0.5302 0.5235 4.3172 9.4203 9.4065 9.4172 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9124 0.5052 0.5054 0.4722 -0.8900 0.4759 -0.7699 0.5219 0.4771 0.4825 -0.9024 0.4802 -0.9126 0.4678 0.4582 -0.9066 0.4760 0.4746 -0.8882 0.4698 0.4765 0.6828 -0.4203 -0.4065 -0.4172 1.6728 0.7717 0.7703 0.7650 1.7124 0.7976 1.8735 0.7530 0.7570 0.7462 1.6695 0.7930 1.6419 0.8038 0.7875 1.6605 0.8007 0.7598 1.6703 0.7645 0.7838 3.6895 0.9797 0.9907 0.9834 1.6728 0.7717 0.7703 0.7650 1.7124 0.7976 1.8735 0.7530 0.7570 0.7462 1.6695 0.7930 1.6419 0.8038 0.7875 1.6605 0.8007 0.7598 1.6703 0.7645 0.7838 3.6895 0.9797 0.9907 0.9834 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5374 0.5217 0.5394 0.2331 0.2465 0.7580 0.6293 0.7556 0.1512 0.1341 0.1647 0.2084 0.7380 0.8879 0.6394 0.6688 0.7548 0.1808 0.6186 0.7596 0.7647 0.7051 0.8543 0.9605 0.9113 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 13 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009962309 -857.950752778762 17.89113 -15.06138 2.82975 8.43131 -7.47640 0.95491 -1.22085 0.80408 -0.41677 3.01546 7.66470 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0926,1.8046,1.6513;.843,1.1007,1.7311;.3008,2.3907,.8148;1.4929,-.7279,2.1898;2.3489,-.5743,-.7724;1.8587,-1.4161,-.9372;-2.0136,.4708,1.112;-.7705,1.2907,1.4531;3.2676,-.7589,-.9949;-2.7006,1.0809,.8212;1.9156,.0528,1.8137;2.1203,-.197,.8804;1.0832,1.3623,-2.248;1.5951,.6811,-1.762;.2093,.9674,-2.3412;.5726,3.1877,-.3827;.7884,2.5367,-1.1033;1.3855,3.6833,-.2331;.8782,-2.8182,-1.1151;.4119,-2.6652,-1.9437;.2275,-2.5859,-.4385;-1.8,-.6199,.1708;-.8315,-1.47,.747;-2.9664,-1.3535,-.0617;-1.3212,-.1548,-1.0696; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 810.5335366285 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 2.122e-02 Time for diagonalization 0.012 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 0.024 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0926,1.8046,1.6513;.843,1.1007,1.7311;.3008,2.3907,.8148;1.4929,-.7279,2.1898;2.3489,-.5743,-.7724;1.8587,-1.4161,-.9372;-2.0136,.4708,1.112;-.7705,1.2907,1.4531;3.2676,-.7589,-.9949;-2.7006,1.0809,.8212;1.9156,.0528,1.8137;2.1203,-.197,.8804;1.0832,1.3623,-2.248;1.5951,.6811,-1.762;.2093,.9674,-2.3412;.5726,3.1877,-.3827;.7884,2.5367,-1.1033;1.3855,3.6833,-.2331;.8782,-2.8182,-1.1151;.4119,-2.6652,-1.9437;.2275,-2.5859,-.4385;-1.8,-.6199,.1708;-.8315,-1.47,.747;-2.9664,-1.3535,-.0617;-1.3212,-.1548,-1.0696; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 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 1757 GEPOL Volume 1148.1384 GEPOL Surface-area 844.7311 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02707777 810.53353663 -1668.56061440 -2804.56210479 1136.00149039 -0.07140128 -1710.73426844 852.70719067 2.00623882 51.000095865464 51.000095865464 102.000191730928 -54.241402967395 -4.637317132456 -58.878720099851 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5585 -681.3480 -681.2618 -531.3750 -530.5913 -530.5566 -530.5223 -530.5049 -530.2318 -530.1917 -191.7886 -35.3717 -34.1277 -33.9663 -31.8498 -30.7836 -30.5861 -30.4266 -30.1663 -29.9379 -29.8762 -17.2557 -17.1110 -17.0262 -16.3538 -16.2814 -16.2601 -16.1150 -15.9838 -15.7020 -14.9772 -14.8733 -13.5390 -13.3808 -13.0702 -12.8207 -12.6892 -12.5329 -12.4266 -12.2702 -11.9671 -11.7760 -11.7483 -11.2864 -11.0343 -10.5069 -10.4661 -10.3302 -10.3214 -10.0998 -10.0338 2.8748 4.1012 4.3556 4.4961 4.9783 5.4031 6.5916 6.8621 7.4333 7.7884 7.9075 8.4936 8.8294 9.2261 9.5782 9.7330 10.3386 10.5139 12.7060 13.0666 13.4565 15.1024 21.1281 21.6795 22.5989 23.1012 23.2042 23.6339 24.2234 24.5740 24.6765 25.0268 25.2288 25.9962 26.3408 26.6009 27.1787 27.3346 27.5164 27.9291 28.5231 28.6633 28.9432 30.0483 30.3737 30.7446 31.2329 31.5201 31.7931 31.9121 31.9501 32.2255 32.4280 32.7176 32.9858 33.3237 33.3494 33.5864 34.2165 34.3910 34.7296 35.2250 35.5279 35.9870 36.4227 36.9732 37.3240 37.7369 38.2327 38.6646 40.2141 40.4359 41.3852 42.3317 45.2897 46.4154 46.7220 46.7766 46.9681 47.4871 47.7740 47.8115 47.9345 48.0106 48.1232 48.2256 48.2549 48.4111 48.5061 48.5976 48.6890 48.8443 49.1973 49.3065 49.3657 49.4460 49.6031 49.9306 51.0019 51.2661 51.6122 52.1617 53.0147 53.1786 53.7365 54.1032 54.4908 56.7075 62.7004 65.8455 66.6461 67.3610 67.5708 67.9148 68.5070 69.1277 69.2357 70.9571 72.9359 73.0921 73.8978 74.4377 74.7494 75.0701 75.5439 78.8052 79.1137 83.4827 87.2897 89.0847 89.1923 270.7594 687.9132 689.7428 692.2542 694.3829 695.7129 695.9044 698.5997 890.0666 891.0825 898.7373 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.912383 0.505205 0.505368 0.472211 -0.890009 0.475971 -0.769865 0.521886 0.477118 0.482517 -0.902402 0.480222 -0.912631 0.467753 0.458125 -0.906589 0.475967 0.474579 -0.888324 0.469880 0.476350 0.682928 -0.420318 -0.406423 -0.417135 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9124 0.4948 0.4946 0.5278 8.8900 0.5240 8.7699 0.4781 0.5229 0.5175 8.9024 0.5198 8.9126 0.5322 0.5419 8.9066 0.5240 0.5254 8.8883 0.5301 0.5236 4.3171 9.4203 9.4064 9.4171 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9124 0.5052 0.5054 0.4722 -0.8900 0.4760 -0.7699 0.5219 0.4771 0.4825 -0.9024 0.4802 -0.9126 0.4678 0.4581 -0.9066 0.4760 0.4746 -0.8883 0.4699 0.4764 0.6829 -0.4203 -0.4064 -0.4171 1.6728 0.7716 0.7703 0.7649 1.7123 0.7976 1.8736 0.7530 0.7571 0.7462 1.6695 0.7931 1.6419 0.8038 0.7876 1.6606 0.8007 0.7597 1.6702 0.7645 0.7841 3.6893 0.9799 0.9907 0.9834 1.6728 0.7716 0.7703 0.7649 1.7123 0.7976 1.8736 0.7530 0.7571 0.7462 1.6695 0.7931 1.6419 0.8038 0.7876 1.6606 0.8007 0.7597 1.6702 0.7645 0.7841 3.6893 0.9799 0.9907 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5373 0.5216 0.5395 0.2333 0.2466 0.7580 0.6292 0.7556 0.1513 0.1341 0.1648 0.2084 0.7379 0.8881 0.6394 0.6689 0.7547 0.1808 0.6187 0.7596 0.7646 0.7048 0.8539 0.9605 0.9113 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 13 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009964293 -857.950833323005 17.90262 -15.07135 2.83128 8.43191 -7.47767 0.95423 -1.20075 0.78281 -0.41794 3.01685 7.66822 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0973,1.7985,1.6492;.8448,1.091,1.7308;.3123,2.3868,.8159;1.4963,-.7332,2.1841;2.3552,-.5665,-.7748;1.8672,-1.4101,-.9357;-2.0125,.4688,1.1044;-.7669,1.2893,1.4454;3.2741,-.7503,-.997;-2.6978,1.0829,.8172;1.9197,.0478,1.8114;2.1248,-.1979,.8768;1.0598,1.356,-2.2452;1.5791,.6789,-1.7629;.1854,.9591,-2.3162;.5796,3.1882,-.3795;.7909,2.5378,-1.1016;1.395,3.6796,-.2304;.8812,-2.8067,-1.0904;.4272,-2.6743,-1.9307;.2225,-2.5577,-.4261;-1.8057,-.6196,.1601;-.8395,-1.4779,.7309;-2.9749,-1.3475,-.0733;-1.327,-.1546,-1.0806; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 811.0435510731 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 2.122e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.024 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0973,1.7985,1.6492;.8448,1.091,1.7308;.3123,2.3868,.8159;1.4963,-.7332,2.1841;2.3552,-.5665,-.7748;1.8672,-1.4101,-.9357;-2.0125,.4688,1.1044;-.7669,1.2893,1.4454;3.2741,-.7503,-.997;-2.6978,1.0829,.8172;1.9197,.0478,1.8114;2.1248,-.1979,.8768;1.0598,1.356,-2.2452;1.5791,.6789,-1.7629;.1854,.9591,-2.3162;.5796,3.1882,-.3795;.7909,2.5378,-1.1016;1.395,3.6796,-.2304;.8812,-2.8067,-1.0904;.4272,-2.6743,-1.9307;.2225,-2.5577,-.4261;-1.8057,-.6196,.1601;-.8395,-1.4779,.7309;-2.9749,-1.3475,-.0733;-1.327,-.1546,-1.0806; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 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 1756 GEPOL Volume 1146.6552 GEPOL Surface-area 842.9751 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02746574 811.04355107 -1669.07101682 -2805.54237598 1136.47135916 -0.07142123 -1710.73626529 852.70879955 2.00623738 51.000105371588 51.000105371588 102.000210743175 -54.241993991287 -4.637637466969 -58.879631458256 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5784 -681.3614 -681.2715 -531.3767 -530.5848 -530.5537 -530.5226 -530.4914 -530.2147 -530.2024 -191.8094 -35.3904 -34.1479 -33.9797 -31.8501 -30.7795 -30.5905 -30.4106 -30.1616 -29.9391 -29.8850 -17.2779 -17.1103 -17.0292 -16.3583 -16.2859 -16.2605 -16.1229 -15.9806 -15.7050 -14.9882 -14.8880 -13.5368 -13.3838 -13.0796 -12.8318 -12.7043 -12.5321 -12.4306 -12.2624 -11.9778 -11.7869 -11.7469 -11.2995 -11.0451 -10.5090 -10.4662 -10.3211 -10.3154 -10.0964 -10.0435 2.8836 4.1107 4.3721 4.5007 4.9802 5.4244 6.6286 6.8722 7.4269 7.7909 7.9214 8.5108 8.8401 9.2394 9.5952 9.7730 10.3385 10.4983 12.6766 13.0679 13.4497 15.0824 21.1222 21.6832 22.5875 23.1057 23.1919 23.6452 24.2360 24.5721 24.6645 25.0172 25.2313 25.9885 26.3355 26.5991 27.1725 27.3505 27.5426 27.9431 28.5222 28.6609 28.9544 30.0498 30.3826 30.7611 31.2164 31.5445 31.7842 31.9194 32.0169 32.2266 32.4136 32.7297 32.9770 33.3246 33.3874 33.5778 34.2037 34.4073 34.7168 35.2200 35.5257 36.0261 36.4001 37.0112 37.3098 37.7365 38.2122 38.7011 40.1827 40.6504 41.3894 42.3494 45.2550 46.4144 46.7183 46.7907 46.9621 47.5050 47.7879 47.8281 47.9376 48.0073 48.1219 48.2312 48.2654 48.4166 48.5129 48.5910 48.6925 48.8781 49.2039 49.2722 49.3845 49.4840 49.6054 49.9305 51.0079 51.2369 51.6434 52.1365 52.9973 53.2240 53.7256 54.0940 54.5008 56.6675 62.7194 65.7876 66.8540 67.3309 67.5881 67.9587 68.5653 69.1602 69.2831 70.9481 72.9705 73.1871 73.9123 74.5016 74.7758 75.1001 75.5275 78.7880 79.0956 83.4870 87.2532 89.0855 89.1841 270.7505 688.0151 689.7719 692.3629 694.3776 695.7348 695.9237 698.6004 890.0423 891.0757 898.6880 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.912388 0.505274 0.505191 0.472269 -0.890343 0.476163 -0.769149 0.521815 0.477012 0.482888 -0.902451 0.480219 -0.913221 0.467357 0.457958 -0.906390 0.475999 0.474617 -0.890905 0.469581 0.477242 0.683881 -0.420384 -0.405546 -0.416690 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9124 0.4947 0.4948 0.5277 8.8903 0.5238 8.7691 0.4782 0.5230 0.5171 8.9025 0.5198 8.9132 0.5326 0.5420 8.9064 0.5240 0.5254 8.8909 0.5304 0.5228 4.3161 9.4204 9.4055 9.4167 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9124 0.5053 0.5052 0.4723 -0.8903 0.4762 -0.7691 0.5218 0.4770 0.4829 -0.9025 0.4802 -0.9132 0.4674 0.4580 -0.9064 0.4760 0.4746 -0.8909 0.4696 0.4772 0.6839 -0.4204 -0.4055 -0.4167 1.6724 0.7715 0.7705 0.7647 1.7119 0.7973 1.8746 0.7530 0.7572 0.7458 1.6695 0.7932 1.6413 0.8042 0.7889 1.6610 0.8006 0.7597 1.6673 0.7647 0.7846 3.6871 0.9807 0.9917 0.9844 1.6724 0.7715 0.7705 0.7647 1.7119 0.7973 1.8746 0.7530 0.7572 0.7458 1.6695 0.7932 1.6413 0.8042 0.7889 1.6610 0.8006 0.7597 1.6673 0.7647 0.7846 3.6871 0.9807 0.9917 0.9844 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5364 0.5214 0.5404 0.2341 0.2470 0.7581 0.6282 0.7558 0.1523 0.1337 0.1657 0.2075 0.7376 0.8904 0.6385 0.6698 0.7529 0.1806 0.6188 0.7595 0.7649 0.7000 0.8498 0.9617 0.9093 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 13 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009983101 -857.950801450951 17.97205 -15.12564 2.84641 8.43576 -7.47308 0.96269 -1.09756 0.70519 -0.39237 3.03031 7.70242 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0994,1.7959,1.6482;.8478,1.0888,1.7291;.3144,2.3866,.8167;1.4968,-.7365,2.1797;2.359,-.5628,-.7754;1.8713,-1.4075,-.9322;-2.0113,.4675,1.0983;-.7639,1.2865,1.4431;3.2778,-.7466,-.9984;-2.696,1.0835,.8134;1.9214,.0458,1.8109;2.1293,-.1965,.8758;1.0466,1.3522,-2.2434;1.5738,.6797,-1.7629;.1715,.9529,-2.298;.5858,3.1897,-.377;.788,2.5396,-1.1021;1.4059,3.6742,-.2301;.8831,-2.8008,-1.082;.4291,-2.6748,-1.9221;.2267,-2.5439,-.4186;-1.8099,-.6205,.1531;-.8449,-1.4825,.7222;-2.9812,-1.3453,-.0782;-1.3321,-.1572,-1.0885; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 811.1597918265 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 2.122e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.048 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0994,1.7959,1.6482;.8478,1.0888,1.7291;.3144,2.3866,.8167;1.4968,-.7365,2.1797;2.359,-.5628,-.7754;1.8713,-1.4075,-.9322;-2.0113,.4675,1.0983;-.7639,1.2865,1.4431;3.2778,-.7466,-.9984;-2.696,1.0835,.8134;1.9214,.0458,1.8109;2.1293,-.1965,.8758;1.0466,1.3522,-2.2434;1.5738,.6797,-1.7629;.1715,.9529,-2.298;.5858,3.1897,-.377;.788,2.5396,-1.1021;1.4059,3.6742,-.2301;.8831,-2.8008,-1.082;.4291,-2.6748,-1.9221;.2267,-2.5439,-.4186;-1.8099,-.6205,.1531;-.8449,-1.4825,.7222;-2.9812,-1.3453,-.0782;-1.3321,-.1572,-1.0885; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 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 1755 GEPOL Volume 1146.0353 GEPOL Surface-area 842.2435 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02768999 811.15979183 -1669.18748181 -2805.74290683 1136.55542502 -0.07139760 -1710.73841188 852.71072189 2.00623537 51.000110221647 51.000110221647 102.000220443295 -54.242171427538 -4.637745948412 -58.879917375950 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5923 -681.3818 -681.2757 -531.3782 -530.5817 -530.5556 -530.5237 -530.4765 -530.2169 -530.2039 -191.8165 -35.3999 -34.1588 -33.9897 -31.8512 -30.7786 -30.5886 -30.4105 -30.1594 -29.9359 -29.8871 -17.2896 -17.1121 -17.0316 -16.3640 -16.2856 -16.2604 -16.1294 -15.9790 -15.7054 -14.9957 -14.8946 -13.5366 -13.3874 -13.0854 -12.8399 -12.7123 -12.5313 -12.4322 -12.2616 -11.9849 -11.7933 -11.7465 -11.3088 -11.0506 -10.5097 -10.4660 -10.3198 -10.3117 -10.0941 -10.0460 2.8849 4.1158 4.3774 4.5045 4.9820 5.4336 6.6544 6.8798 7.4203 7.7900 7.9323 8.5152 8.8379 9.2337 9.6010 9.7812 10.3387 10.4915 12.6606 13.0747 13.4499 15.0702 21.1127 21.6818 22.5839 23.1092 23.1828 23.6478 24.2399 24.5624 24.6566 25.0097 25.2342 25.9879 26.3328 26.5953 27.1725 27.3530 27.5549 27.9499 28.5172 28.6670 28.9640 30.0447 30.3804 30.7718 31.2254 31.5531 31.7790 31.9109 32.0439 32.2272 32.4061 32.7367 32.9707 33.3250 33.4002 33.5753 34.1998 34.4253 34.7228 35.2191 35.5245 36.0360 36.3825 37.0262 37.2975 37.7272 38.1994 38.7363 40.1747 40.7819 41.4008 42.3645 45.2409 46.3967 46.7168 46.7889 46.9579 47.5050 47.7907 47.8374 47.9397 48.0087 48.1230 48.2361 48.2654 48.4180 48.5155 48.5889 48.6962 48.8980 49.2036 49.2612 49.3881 49.5018 49.6027 49.9297 51.0134 51.2237 51.6683 52.1235 52.9884 53.2389 53.7082 54.0880 54.4928 56.6410 62.7311 65.7567 66.9458 67.3194 67.6290 67.9521 68.5526 69.1390 69.2998 70.9421 72.9828 73.2938 73.9454 74.5026 74.7753 75.1021 75.5119 78.7883 79.0940 83.4847 87.2397 89.0785 89.1813 270.7542 688.0638 689.7780 692.4133 694.3663 695.7239 695.9241 698.5935 890.0214 891.0652 898.6548 0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.912341 0.505321 0.505175 0.472342 -0.890485 0.476155 -0.768754 0.521825 0.476948 0.482941 -0.902469 0.480218 -0.913716 0.467133 0.457935 -0.906325 0.475891 0.474665 -0.891646 0.469379 0.477357 0.684687 -0.420586 -0.405221 -0.416429 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9123 0.4947 0.4948 0.5277 8.8905 0.5238 8.7688 0.4782 0.5231 0.5171 8.9025 0.5198 8.9137 0.5329 0.5421 8.9063 0.5241 0.5253 8.8916 0.5306 0.5226 4.3153 9.4206 9.4052 9.4164 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9123 0.5053 0.5052 0.4723 -0.8905 0.4762 -0.7688 0.5218 0.4769 0.4829 -0.9025 0.4802 -0.9137 0.4671 0.4579 -0.9063 0.4759 0.4747 -0.8916 0.4694 0.4774 0.6847 -0.4206 -0.4052 -0.4164 1.6725 0.7714 0.7706 0.7646 1.7117 0.7973 1.8751 0.7530 0.7573 0.7458 1.6695 0.7933 1.6409 0.8044 0.7896 1.6611 0.8007 0.7597 1.6665 0.7649 0.7851 3.6854 0.9807 0.9920 0.9851 1.6725 0.7714 0.7706 0.7646 1.7117 0.7973 1.8751 0.7530 0.7573 0.7458 1.6695 0.7933 1.6409 0.8044 0.7896 1.6611 0.8007 0.7597 1.6665 0.7649 0.7851 3.6854 0.9807 0.9920 0.9851 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5360 0.5215 0.5410 0.2345 0.2470 0.7581 0.6277 0.7558 0.1527 0.1334 0.1661 0.2069 0.7375 0.8915 0.6382 0.6703 0.7516 0.1807 0.6189 0.7595 0.7651 0.6983 0.8479 0.9621 0.9079 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 13 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009991515 -857.950834753128 18.02187 -15.16404 2.85783 8.44883 -7.48038 0.96845 -1.03040 0.66198 -0.36842 3.03987 7.72674 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0979,1.7983,1.6486;.8493,1.0941,1.728;.3088,2.3892,.8163;1.4976,-.7331,2.1824;2.3592,-.5643,-.7749;1.8686,-1.4076,-.9329;-2.0119,.4687,1.0959;-.7635,1.2853,1.4461;3.2774,-.7494,-.9994;-2.697,1.0829,.809;1.9211,.0492,1.8106;2.129,-.1968,.8769;1.0479,1.3522,-2.2421;1.5769,.6801,-1.7623;.173,.953,-2.2986;.5876,3.1905,-.3771;.7914,2.5371,-1.0987;1.4077,3.6745,-.2294;.8828,-2.8024,-1.0902;.4232,-2.6669,-1.9245;.2294,-2.5527,-.4219;-1.8102,-.6221,.1542;-.8444,-1.4798,.728;-2.9809,-1.3494,-.0736;-1.3327,-.1625,-1.0888; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 810.9655176350 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 2.122e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.035 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0979,1.7983,1.6486;.8493,1.0941,1.728;.3088,2.3892,.8163;1.4976,-.7331,2.1824;2.3592,-.5643,-.7749;1.8686,-1.4076,-.9329;-2.0119,.4687,1.0959;-.7635,1.2853,1.4461;3.2774,-.7494,-.9994;-2.697,1.0829,.809;1.9211,.0492,1.8106;2.129,-.1968,.8769;1.0479,1.3522,-2.2421;1.5769,.6801,-1.7623;.173,.953,-2.2986;.5876,3.1905,-.3771;.7914,2.5371,-1.0987;1.4077,3.6745,-.2294;.8828,-2.8024,-1.0902;.4232,-2.6669,-1.9245;.2294,-2.5527,-.4219;-1.8102,-.6221,.1542;-.8444,-1.4798,.728;-2.9809,-1.3494,-.0736;-1.3327,-.1625,-1.0888; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 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 1757 GEPOL Volume 1146.4837 GEPOL Surface-area 842.7840 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02758256 810.96551763 -1668.99310019 -2805.35674886 1136.36364867 -0.07139983 -1710.73867386 852.71109131 2.00623481 51.000109170032 51.000109170032 102.000218340064 -54.242282655437 -4.637669603192 -58.879952258628 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5754 -681.3783 -681.2741 -531.3818 -530.5821 -530.5574 -530.5219 -530.4860 -530.2169 -530.1978 -191.8108 -35.3926 -34.1496 -33.9883 -31.8543 -30.7803 -30.5878 -30.4215 -30.1615 -29.9340 -29.8857 -17.2819 -17.1156 -17.0327 -16.3634 -16.2835 -16.2586 -16.1292 -15.9847 -15.7051 -14.9934 -14.8879 -13.5381 -13.3855 -13.0832 -12.8365 -12.7060 -12.5293 -12.4316 -12.2659 -11.9826 -11.7888 -11.7469 -11.3053 -11.0490 -10.5081 -10.4655 -10.3194 -10.3186 -10.0947 -10.0421 2.8819 4.1150 4.3745 4.5032 4.9822 5.4306 6.6461 6.8728 7.4197 7.7916 7.9340 8.5147 8.8343 9.2308 9.5992 9.7610 10.3404 10.4981 12.6700 13.0819 13.4544 15.0762 21.1160 21.6753 22.5860 23.1062 23.1863 23.6450 24.2391 24.5637 24.6543 25.0150 25.2341 25.9895 26.3362 26.6009 27.1779 27.3501 27.5487 27.9449 28.5232 28.6719 28.9679 30.0428 30.3790 30.7713 31.2323 31.5530 31.7849 31.9115 32.0214 32.2268 32.4058 32.7349 32.9719 33.3340 33.3903 33.5753 34.2124 34.4171 34.7268 35.2247 35.5218 36.0227 36.3772 37.0004 37.2949 37.7248 38.1955 38.7324 40.1972 40.7599 41.4146 42.3723 45.2570 46.3824 46.7183 46.7774 46.9553 47.4966 47.7836 47.8336 47.9412 48.0122 48.1236 48.2353 48.2618 48.4162 48.5149 48.5924 48.6922 48.8879 49.2029 49.2791 49.3800 49.4842 49.5936 49.9275 51.0221 51.2325 51.6632 52.1319 52.9976 53.2261 53.7030 54.0866 54.4803 56.6469 62.7351 65.7694 66.8946 67.3352 67.6200 67.9329 68.5368 69.1417 69.2852 70.9460 72.9794 73.2512 73.9404 74.4799 74.7697 75.0923 75.5149 78.7890 79.1049 83.4793 87.2581 89.0709 89.1865 270.7616 688.0316 689.7763 692.3772 694.3582 695.7250 695.9163 698.5821 890.0278 891.0630 898.6730 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.912248 0.505349 0.505246 0.472369 -0.890516 0.476139 -0.768762 0.521916 0.476956 0.482752 -0.902405 0.480255 -0.913708 0.467230 0.457964 -0.906469 0.475951 0.474607 -0.890928 0.469506 0.477148 0.684127 -0.420722 -0.405501 -0.416255 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9122 0.4947 0.4948 0.5276 8.8905 0.5239 8.7688 0.4781 0.5230 0.5172 8.9024 0.5197 8.9137 0.5328 0.5420 8.9065 0.5240 0.5254 8.8909 0.5305 0.5229 4.3159 9.4207 9.4055 9.4163 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9122 0.5053 0.5052 0.4724 -0.8905 0.4761 -0.7688 0.5219 0.4770 0.4828 -0.9024 0.4803 -0.9137 0.4672 0.4580 -0.9065 0.4760 0.4746 -0.8909 0.4695 0.4771 0.6841 -0.4207 -0.4055 -0.4163 1.6729 0.7714 0.7705 0.7646 1.7116 0.7973 1.8749 0.7530 0.7573 0.7459 1.6696 0.7932 1.6408 0.8043 0.7895 1.6608 0.8007 0.7598 1.6675 0.7648 0.7849 3.6863 0.9801 0.9917 0.9854 1.6729 0.7714 0.7705 0.7646 1.7116 0.7973 1.8749 0.7530 0.7573 0.7459 1.6696 0.7932 1.6408 0.8043 0.7895 1.6608 0.8007 0.7598 1.6675 0.7648 0.7849 3.6863 0.9801 0.9917 0.9854 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5360 0.5216 0.5414 0.2344 0.2469 0.7581 0.6278 0.7558 0.1525 0.1335 0.1659 0.2065 0.7376 0.8916 0.6384 0.6701 0.7516 0.1808 0.6187 0.7595 0.7650 0.6997 0.8489 0.9617 0.9083 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 13 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009986806 -857.950846603410 18.02075 -15.16059 2.86017 8.46327 -7.49714 0.96613 -1.04593 0.68063 -0.36530 3.04096 7.72950 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0979,1.7983,1.6486;.8493,1.0941,1.728;.3088,2.3892,.8163;1.4976,-.7331,2.1824;2.3592,-.5643,-.7749;1.8686,-1.4076,-.9329;-2.0119,.4687,1.0959;-.7635,1.2853,1.4461;3.2774,-.7494,-.9994;-2.697,1.0829,.809;1.9211,.0492,1.8106;2.129,-.1968,.8769;1.0479,1.3522,-2.2421;1.5769,.6801,-1.7623;.173,.953,-2.2986;.5876,3.1905,-.3771;.7914,2.5371,-1.0987;1.4077,3.6745,-.2294;.8828,-2.8024,-1.0902;.4232,-2.6669,-1.9245;.2294,-2.5527,-.4219;-1.8102,-.6221,.1542;-.8444,-1.4798,.728;-2.9809,-1.3494,-.0736;-1.3327,-.1625,-1.0888; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 810.9655176350 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 2.122e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.027 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" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0979,1.7983,1.6486;.8493,1.0941,1.728;.3088,2.3892,.8163;1.4976,-.7331,2.1824;2.3592,-.5643,-.7749;1.8686,-1.4076,-.9329;-2.0119,.4687,1.0959;-.7635,1.2853,1.4461;3.2774,-.7494,-.9994;-2.697,1.0829,.809;1.9211,.0492,1.8106;2.129,-.1968,.8769;1.0479,1.3522,-2.2421;1.5769,.6801,-1.7623;.173,.953,-2.2986;.5876,3.1905,-.3771;.7914,2.5371,-1.0987;1.4077,3.6745,-.2294;.8828,-2.8024,-1.0902;.4232,-2.6669,-1.9245;.2294,-2.5527,-.4219;-1.8102,-.6221,.1542;-.8444,-1.4798,.728;-2.9809,-1.3494,-.0736;-1.3327,-.1625,-1.0888; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 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 1757 GEPOL Volume 1146.4837 GEPOL Surface-area 842.7840 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02758282 810.96551763 -1668.99310046 -2805.35655183 1136.36345137 -0.07139916 -1710.73861867 852.71103584 2.00623488 51.000109173764 51.000109173764 102.000218347528 -54.242280741781 -4.637668873176 -58.879949614957 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5798 -681.3791 -681.2734 -531.3807 -530.5831 -530.5586 -530.5212 -530.4788 -530.2176 -530.1959 -191.8088 -35.3927 -34.1501 -33.9879 -31.8542 -30.7800 -30.5877 -30.4199 -30.1610 -29.9341 -29.8844 -17.2815 -17.1154 -17.0326 -16.3634 -16.2835 -16.2587 -16.1279 -15.9843 -15.7045 -14.9932 -14.8879 -13.5379 -13.3853 -13.0827 -12.8362 -12.7061 -12.5293 -12.4315 -12.2654 -11.9827 -11.7889 -11.7470 -11.3053 -11.0482 -10.5081 -10.4660 -10.3195 -10.3166 -10.0948 -10.0413 2.8821 4.1155 4.3745 4.5037 4.9825 5.4306 6.6467 6.8730 7.4200 7.7917 7.9342 8.5148 8.8343 9.2309 9.5994 9.7617 10.3404 10.4984 12.6708 13.0832 13.4553 15.0769 21.1159 21.6753 22.5861 23.1063 23.1869 23.6453 24.2394 24.5640 24.6547 25.0152 25.2343 25.9899 26.3366 26.6013 27.1782 27.3504 27.5488 27.9453 28.5234 28.6724 28.9681 30.0430 30.3793 30.7714 31.2326 31.5533 31.7855 31.9114 32.0223 32.2272 32.4060 32.7354 32.9719 33.3340 33.3907 33.5758 34.2126 34.4171 34.7267 35.2251 35.5220 36.0228 36.3770 37.0007 37.2951 37.7248 38.1957 38.7325 40.1976 40.7599 41.4150 42.3724 45.2575 46.3826 46.7185 46.7777 46.9554 47.4972 47.7839 47.8338 47.9413 48.0118 48.1237 48.2355 48.2620 48.4166 48.5153 48.5929 48.6924 48.8887 49.2031 49.2801 49.3803 49.4852 49.5939 49.9276 51.0223 51.2333 51.6631 52.1322 52.9977 53.2263 53.7034 54.0865 54.4807 56.6473 62.7364 65.7703 66.8962 67.3361 67.6212 67.9327 68.5364 69.1418 69.2851 70.9470 72.9805 73.2525 73.9410 74.4798 74.7696 75.0922 75.5150 78.7890 79.1051 83.4802 87.2588 89.0715 89.1871 270.7634 688.0330 689.7766 692.3803 694.3596 695.7250 695.9164 698.5828 890.0255 891.0630 898.6718 -0.0000000 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.912224 0.505347 0.505254 0.472365 -0.890538 0.476126 -0.768740 0.521907 0.476964 0.482728 -0.902414 0.480264 -0.913724 0.467237 0.457972 -0.906461 0.475947 0.474598 -0.890789 0.469477 0.477094 0.684188 -0.420785 -0.405516 -0.416278 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9122 0.4947 0.4947 0.5276 8.8905 0.5239 8.7687 0.4781 0.5230 0.5173 8.9024 0.5197 8.9137 0.5328 0.5420 8.9065 0.5241 0.5254 8.8908 0.5305 0.5229 4.3158 9.4208 9.4055 9.4163 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9122 0.5053 0.5053 0.4724 -0.8905 0.4761 -0.7687 0.5219 0.4770 0.4827 -0.9024 0.4803 -0.9137 0.4672 0.4580 -0.9065 0.4759 0.4746 -0.8908 0.4695 0.4771 0.6842 -0.4208 -0.4055 -0.4163 1.6729 0.7714 0.7705 0.7646 1.7116 0.7973 1.8749 0.7530 0.7573 0.7459 1.6695 0.7932 1.6408 0.8043 0.7895 1.6608 0.8007 0.7598 1.6676 0.7648 0.7850 3.6862 0.9800 0.9917 0.9853 1.6729 0.7714 0.7705 0.7646 1.7116 0.7973 1.8749 0.7530 0.7573 0.7459 1.6695 0.7932 1.6408 0.8043 0.7895 1.6608 0.8007 0.7598 1.6676 0.7648 0.7850 3.6862 0.9800 0.9917 0.9853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5360 0.5216 0.5414 0.2344 0.2469 0.7581 0.6278 0.7558 0.1525 0.1335 0.1660 0.2065 0.7377 0.8916 0.6384 0.6701 0.7516 0.1808 0.6187 0.7595 0.7650 0.6998 0.8489 0.9617 0.9083 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 13 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009986806 -857.950846868391 18.02075 -15.16055 2.86020 8.46327 -7.49719 0.96608 -1.04593 0.68060 -0.36534 3.04098 7.72955