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:-.2856,2.3687,-.6601;-.3638,2.6856,.2989;.7258,2.3381,-.8966;-1.3918,2.9234,2.0763;2.6191,-.3071,-.469;2.1047,-.3426,.3456;-1.0405,-.0052,-.6283;-.6227,1.3756,-.6718;2.0535,-.784,-1.1102;-.4466,-.5217,-1.2185;-.4776,3.0918,1.8191;.0301,2.4256,2.2966;-.0192,-3.8654,-.9742;.7045,-4.1178,-.3914;-.6564,-3.4397,-.3876;2.1547,2.2079,-1.2276;2.6451,2.7874,-.634;2.3876,1.2834,-.946;.7439,-1.5147,-2.0661;.5173,-2.4233,-1.7595;.7337,-1.5391,-3.0283;-1.1205,-.5752,.7046;-1.9728,.2156,1.4834;-1.6365,-1.8942,.6512;.1461,-.6292,1.3368; 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 802.2252136626 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 1.937e-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 0.025 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:-.2856,2.3687,-.6601;-.3638,2.6856,.2989;.7258,2.3381,-.8966;-1.3918,2.9234,2.0763;2.6191,-.3071,-.469;2.1047,-.3426,.3456;-1.0405,-.0052,-.6283;-.6227,1.3756,-.6718;2.0535,-.784,-1.1102;-.4466,-.5217,-1.2185;-.4776,3.0918,1.8191;.0301,2.4256,2.2966;-.0192,-3.8654,-.9742;.7045,-4.1178,-.3914;-.6564,-3.4397,-.3876;2.1547,2.2079,-1.2276;2.6451,2.7874,-.634;2.3876,1.2834,-.946;.7439,-1.5147,-2.0661;.5173,-2.4233,-1.7595;.7337,-1.5391,-3.0283;-1.1205,-.5752,.7046;-1.9728,.2156,1.4834;-1.6365,-1.8942,.6512;.1461,-.6292,1.3368; 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 1745 GEPOL Volume 1152.8018 GEPOL Surface-area 849.3049 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02319076 802.22521366 -1660.24840443 -2788.29484644 1128.04644202 -0.07660433 -1710.71092634 852.68773557 2.00625722 50.999991172656 50.999991172656 101.999982345312 -54.239498690640 -4.636177315589 -58.875676006229 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 -681.3781 -681.3228 -681.2580 -531.3653 -530.9334 -530.5340 -530.5165 -530.4724 -530.2225 -529.9620 -191.7225 -35.2478 -33.9702 -33.9272 -31.8605 -30.8274 -30.6891 -30.5178 -30.2724 -29.9341 -29.6325 -17.1947 -17.0869 -16.9511 -16.4404 -16.3282 -16.2407 -16.1485 -15.9845 -15.6022 -14.9116 -14.7340 -13.6034 -13.4825 -12.8808 -12.8324 -12.6330 -12.5556 -12.3799 -12.3301 -11.9467 -11.7422 -11.5612 -11.2383 -10.9723 -10.7067 -10.4536 -10.3509 -10.2902 -10.1049 -9.8952 2.9727 3.5454 4.2957 4.8254 5.2431 5.8754 6.0907 6.4526 7.4099 7.5874 8.0703 8.2570 8.8121 8.8978 9.3515 9.8557 10.1431 10.7373 12.9014 13.0848 13.8410 15.0359 20.8250 21.7732 22.9537 23.1152 23.4114 23.9956 24.3303 24.4213 24.6846 24.9856 25.6178 26.0494 26.3760 26.6868 27.0646 27.2466 27.6011 27.8917 28.2497 28.4533 29.2785 30.0748 30.2514 30.6122 30.9860 31.0749 31.3700 31.7812 31.9363 32.0671 32.6304 32.8688 32.9289 33.2051 33.6317 33.6995 33.8546 34.0631 35.0470 35.3937 35.7673 36.2983 36.5047 36.9520 37.2178 37.5078 37.7946 38.9167 40.2147 40.9129 41.8278 41.9819 45.0204 46.3954 46.6910 46.9607 47.0970 47.2956 47.6966 47.8557 47.9553 48.0170 48.0954 48.2767 48.3319 48.4565 48.5188 48.6359 48.7078 48.7814 48.8989 49.1677 49.3179 49.3752 49.5480 49.8932 50.4911 51.4298 52.1361 52.6321 53.2591 53.4691 53.8621 55.0926 55.7969 57.4252 62.8784 64.7961 65.8323 66.6034 67.2080 67.6909 68.9900 69.2286 69.5567 70.9097 72.2473 72.7977 73.3552 74.1890 74.4840 75.1596 75.3346 78.3452 79.8896 84.1102 87.5272 89.1078 89.1743 270.7756 687.7565 688.4364 691.3281 693.7397 695.5026 696.9286 698.7943 890.4083 891.2790 898.8215 -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 -0.912264 0.504564 0.503233 0.482214 -0.914245 0.458175 -0.812551 0.524697 0.468096 0.488115 -0.858023 0.484248 -0.881053 0.471383 0.468705 -0.905343 0.474131 0.474900 -0.894112 0.475408 0.475382 0.682531 -0.411106 -0.421985 -0.425100 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 0.4954 0.4968 0.5178 8.9142 0.5418 8.8126 0.4753 0.5319 0.5119 8.8580 0.5158 8.8811 0.5286 0.5313 8.9053 0.5259 0.5251 8.8941 0.5246 0.5246 4.3175 9.4111 9.4220 9.4251 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 0.5046 0.5032 0.4822 -0.9142 0.4582 -0.8126 0.5247 0.4681 0.4881 -0.8580 0.4842 -0.8811 0.4714 0.4687 -0.9053 0.4741 0.4749 -0.8941 0.4754 0.4754 0.6825 -0.4111 -0.4220 -0.4251 1.6729 0.7729 0.7734 0.7551 1.6408 0.7921 1.8267 0.7458 0.8023 0.7786 1.7216 0.7517 1.6735 0.7624 0.7868 1.6621 0.7604 0.8015 1.7011 0.7961 0.7598 3.6912 0.9806 0.9776 0.9755 1.6729 0.7729 0.7734 0.7551 1.6408 0.7921 1.8267 0.7458 0.8023 0.7786 1.7216 0.7517 1.6735 0.7624 0.7868 1.6621 0.7604 0.8015 1.7011 0.7961 0.7598 3.6912 0.9806 0.9776 0.9755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5734 0.5265 0.4993 0.1976 0.2449 0.7489 0.7466 0.6741 0.1784 0.2416 0.6308 0.8966 0.1280 0.1386 0.7484 0.7646 0.7247 0.1573 0.7600 0.6218 0.6369 0.7569 0.9392 0.8834 0.8917 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 18 10 11 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009956126 -857.948042784402 12.52636 -10.44893 2.07743 5.87855 -4.84882 1.02973 -9.47511 9.30156 -0.17356 2.32512 5.90999 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:-.2835,2.3679,-.6628;-.3622,2.6871,.2953;.7283,2.3372,-.8981;-1.394,2.9201,2.0707;2.623,-.3066,-.4758;2.112,-.3438,.3409;-1.0412,-.006,-.6232;-.6213,1.3746,-.6701;2.0549,-.7831,-1.1152;-.4472,-.5222,-1.213;-.4803,3.0937,1.816;.0288,2.4285,2.2941;-.0177,-3.8647,-.9753;.7069,-4.1187,-.3942;-.6544,-3.4412,-.3861;2.1583,2.2105,-1.2248;2.6464,2.7879,-.6272;2.3912,1.2854,-.9459;.7436,-1.5137,-2.0687;.5172,-2.4222,-1.7619;.7313,-1.5379,-3.0308;-1.1254,-.5768,.7097;-1.9755,.2159,1.4868;-1.6456,-1.8925,.6589;.1384,-.6357,1.3439; 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 801.7550192740 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 1.940e-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 0.010 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.2835,2.3679,-.6628;-.3622,2.6871,.2953;.7283,2.3372,-.8981;-1.394,2.9201,2.0707;2.623,-.3066,-.4758;2.112,-.3438,.3409;-1.0412,-.006,-.6232;-.6213,1.3746,-.6701;2.0549,-.7831,-1.1152;-.4472,-.5222,-1.213;-.4803,3.0937,1.816;.0288,2.4285,2.2941;-.0177,-3.8647,-.9753;.7069,-4.1187,-.3942;-.6544,-3.4412,-.3861;2.1583,2.2105,-1.2248;2.6464,2.7879,-.6272;2.3912,1.2854,-.9459;.7436,-1.5137,-2.0687;.5172,-2.4222,-1.7619;.7313,-1.5379,-3.0308;-1.1254,-.5768,.7097;-1.9755,.2159,1.4868;-1.6456,-1.8925,.6589;.1384,-.6357,1.3439; 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 1750 GEPOL Volume 1153.2039 GEPOL Surface-area 850.1114 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02295871 801.75501927 -1659.77797799 -2787.35061343 1127.57263545 -0.07687797 -1710.71573394 852.69277523 2.00625100 50.999991751264 50.999991751264 101.999983502529 -54.240198881571 -4.636140512825 -58.876339394396 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 -681.3642 -681.3064 -681.2585 -531.3634 -530.9286 -530.5319 -530.5217 -530.4652 -530.2269 -529.9667 -191.7096 -35.2558 -33.9695 -33.9241 -31.8589 -30.8254 -30.6861 -30.5201 -30.2704 -29.9357 -29.6331 -17.1901 -17.0882 -16.9451 -16.4328 -16.3242 -16.2413 -16.1447 -15.9822 -15.6085 -14.9117 -14.7380 -13.5981 -13.4814 -12.8805 -12.8325 -12.6292 -12.5579 -12.3813 -12.3326 -11.9400 -11.7357 -11.5606 -11.2286 -10.9696 -10.7042 -10.4546 -10.3502 -10.2890 -10.1068 -9.8957 2.9667 3.5414 4.2909 4.8225 5.2317 5.8690 6.0861 6.4492 7.4152 7.5882 8.0635 8.2553 8.8147 8.8986 9.3517 9.8437 10.1416 10.7445 12.9183 13.1054 13.8700 15.0770 20.8228 21.7762 22.9513 23.1114 23.4087 24.0017 24.3304 24.4321 24.6931 24.9849 25.6241 26.0534 26.3780 26.6912 27.0613 27.2531 27.6043 27.8894 28.2519 28.4468 29.2845 30.0653 30.2490 30.6013 30.9754 31.0500 31.3600 31.7845 31.9211 32.0622 32.6186 32.8601 32.9050 33.1992 33.6288 33.6942 33.8264 34.0596 35.0565 35.4027 35.7589 36.3108 36.5139 36.9584 37.2458 37.5276 37.8121 38.9112 40.1864 40.9114 41.8028 41.9639 45.0128 46.4626 46.7319 46.9911 47.1130 47.2930 47.6985 47.8561 47.9560 48.0178 48.0960 48.2761 48.3339 48.4569 48.5244 48.6347 48.7051 48.7728 48.8835 49.2534 49.3192 49.3848 49.5516 49.8811 50.4914 51.4264 52.1353 52.6276 53.2446 53.4575 53.8629 55.1036 55.8222 57.4385 62.9033 64.7902 65.7900 66.6362 67.2344 67.6745 68.9836 69.2225 69.5641 70.9185 72.2413 72.7722 73.3528 74.1679 74.4773 75.1621 75.3408 78.3412 79.8665 84.1280 87.5419 89.1800 89.2243 270.8219 687.7352 688.4362 691.3120 693.7299 695.4969 696.9105 698.7860 890.4593 891.3205 898.8560 -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 -0.912189 0.504427 0.503250 0.482132 -0.913921 0.458254 -0.812766 0.524695 0.468179 0.488018 -0.858015 0.484227 -0.880806 0.471374 0.468808 -0.905340 0.474173 0.474916 -0.894179 0.475373 0.475319 0.680587 -0.410594 -0.421312 -0.424611 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 0.4956 0.4967 0.5179 8.9139 0.5417 8.8128 0.4753 0.5318 0.5120 8.8580 0.5158 8.8808 0.5286 0.5312 8.9053 0.5258 0.5251 8.8942 0.5246 0.5247 4.3194 9.4106 9.4213 9.4246 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 0.5044 0.5033 0.4821 -0.9139 0.4583 -0.8128 0.5247 0.4682 0.4880 -0.8580 0.4842 -0.8808 0.4714 0.4688 -0.9053 0.4742 0.4749 -0.8942 0.4754 0.4753 0.6806 -0.4106 -0.4213 -0.4246 1.6730 0.7730 0.7734 0.7552 1.6411 0.7916 1.8264 0.7458 0.8023 0.7787 1.7215 0.7517 1.6738 0.7624 0.7864 1.6622 0.7603 0.8015 1.7009 0.7961 0.7599 3.6939 0.9811 0.9781 0.9756 1.6730 0.7730 0.7734 0.7552 1.6411 0.7916 1.8264 0.7458 0.8023 0.7787 1.7215 0.7517 1.6738 0.7624 0.7864 1.6622 0.7603 0.8015 1.7009 0.7961 0.7599 3.6939 0.9811 0.9781 0.9756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5737 0.5264 0.4994 0.1975 0.2450 0.7489 0.7473 0.6740 0.1784 0.2416 0.6313 0.8960 0.1281 0.1383 0.7485 0.7646 0.7252 0.1572 0.7600 0.6218 0.6371 0.7570 0.9398 0.8849 0.8934 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 18 10 11 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009942077 -857.948019818573 12.57858 -10.48680 2.09177 5.88562 -4.86403 1.02159 -9.52228 9.34096 -0.18133 2.33496 5.93500 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:-.2794,2.3637,-.6682;-.3634,2.6864,.2878;.7347,2.3335,-.8962;-1.3972,2.9232,2.0619;2.6284,-.3085,-.484;2.1148,-.3465,.3308;-1.0483,-.0089,-.6125;-.6191,1.3706,-.6689;2.0605,-.7811,-1.1267;-.4532,-.5216,-1.203;-.483,3.0957,1.8084;.0227,2.428,2.2872;-.0153,-3.8626,-.9771;.709,-4.1159,-.3952;-.6524,-3.4386,-.3883;2.1657,2.2127,-1.2181;2.6533,2.79,-.6199;2.4005,1.2878,-.9406;.742,-1.5099,-2.0732;.5167,-2.4188,-1.7667;.7293,-1.5344,-3.0352;-1.1323,-.5805,.7214;-1.983,.2111,1.4967;-1.65,-1.8946,.6721;.1312,-.637,1.3509; 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 801.1619206319 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 1.946e-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 0.012 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:-.2794,2.3637,-.6682;-.3634,2.6864,.2878;.7347,2.3335,-.8962;-1.3972,2.9232,2.0619;2.6284,-.3085,-.484;2.1148,-.3465,.3308;-1.0483,-.0089,-.6125;-.6191,1.3706,-.6689;2.0605,-.7811,-1.1267;-.4532,-.5216,-1.203;-.483,3.0957,1.8084;.0227,2.428,2.2872;-.0153,-3.8626,-.9771;.709,-4.1159,-.3952;-.6524,-3.4386,-.3883;2.1657,2.2127,-1.2181;2.6533,2.79,-.6199;2.4005,1.2878,-.9406;.742,-1.5099,-2.0732;.5167,-2.4188,-1.7667;.7293,-1.5344,-3.0352;-1.1323,-.5805,.7214;-1.983,.2111,1.4967;-1.65,-1.8946,.6721;.1312,-.637,1.3509; 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 1752 GEPOL Volume 1153.5662 GEPOL Surface-area 851.1740 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -858.02286869 801.16192063 -1659.18478932 -2786.15487735 1126.97008803 -0.07705072 -1710.72281451 852.69994582 2.00624243 50.999988921798 50.999988921798 101.999977843595 -54.240731004288 -4.636042971032 -58.876773975320 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3689 -681.3077 -681.2495 -531.3719 -530.9328 -530.5373 -530.5202 -530.4615 -530.2319 -529.9559 -191.6874 -35.2708 -33.9765 -33.9337 -31.8602 -30.8258 -30.6828 -30.5216 -30.2667 -29.9363 -29.6244 -17.1848 -17.0964 -16.9297 -16.4248 -16.3190 -16.2387 -16.1412 -15.9804 -15.6165 -14.9218 -14.7473 -13.5914 -13.4813 -12.8866 -12.8343 -12.6318 -12.5598 -12.3856 -12.3371 -11.9378 -11.7414 -11.5612 -11.2271 -10.9591 -10.7042 -10.4558 -10.3515 -10.2868 -10.1093 -9.8890 2.9582 3.5363 4.2862 4.8189 5.2216 5.8618 6.0782 6.4458 7.4124 7.5857 8.0454 8.2578 8.8163 8.9087 9.3465 9.8286 10.1364 10.7537 12.9216 13.1475 13.9043 15.1276 20.8257 21.7751 22.9443 23.1080 23.4048 24.0065 24.3357 24.4511 24.7072 24.9807 25.6264 26.0543 26.3806 26.6953 27.0630 27.2604 27.6233 27.8805 28.2588 28.4373 29.2897 30.0537 30.2505 30.5923 30.9642 31.0332 31.3457 31.7840 31.9064 32.0509 32.6047 32.8441 32.8683 33.2013 33.6129 33.6909 33.8055 34.0556 35.0588 35.4039 35.7433 36.3039 36.5474 36.9539 37.2612 37.5277 37.8090 38.8957 40.1765 40.9058 41.8077 41.9634 45.0509 46.4953 46.7518 47.0147 47.1227 47.2910 47.7019 47.8525 47.9572 48.0190 48.0981 48.2802 48.3389 48.4561 48.5271 48.6400 48.7022 48.7637 48.8752 49.3124 49.3298 49.4176 49.5605 49.8664 50.4989 51.4338 52.1393 52.6110 53.2188 53.4538 53.8640 55.1228 55.8548 57.4577 62.8857 64.7848 65.7627 66.7088 67.3124 67.6292 68.9552 69.2212 69.5593 70.9095 72.2302 72.7524 73.3478 74.1199 74.4508 75.1433 75.3200 78.3309 79.7932 84.1413 87.6227 89.2416 89.2656 270.8922 687.7157 688.4267 691.2907 693.7099 695.4705 696.8834 698.7683 890.5097 891.3664 898.9218 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 -0.911946 0.504217 0.503401 0.482007 -0.913244 0.457974 -0.813037 0.524133 0.468131 0.487115 -0.857972 0.484179 -0.880561 0.471423 0.468663 -0.905248 0.474212 0.475064 -0.894132 0.475096 0.475064 0.677893 -0.409654 -0.419643 -0.423134 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 8.9119 0.4958 0.4966 0.5180 8.9132 0.5420 8.8130 0.4759 0.5319 0.5129 8.8580 0.5158 8.8806 0.5286 0.5313 8.9052 0.5258 0.5249 8.8941 0.5249 0.5249 4.3221 9.4097 9.4196 9.4231 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 -0.9119 0.5042 0.5034 0.4820 -0.9132 0.4580 -0.8130 0.5241 0.4681 0.4871 -0.8580 0.4842 -0.8806 0.4714 0.4687 -0.9052 0.4742 0.4751 -0.8941 0.4751 0.4751 0.6779 -0.4097 -0.4196 -0.4231 1.6733 0.7732 0.7732 0.7553 1.6416 0.7913 1.8260 0.7465 0.8024 0.7795 1.7216 0.7518 1.6738 0.7623 0.7863 1.6623 0.7603 0.8012 1.7005 0.7963 0.7601 3.6979 0.9821 0.9799 0.9769 1.6733 0.7732 0.7732 0.7553 1.6416 0.7913 1.8260 0.7465 0.8024 0.7795 1.7216 0.7518 1.6738 0.7623 0.7863 1.6623 0.7603 0.8012 1.7005 0.7963 0.7601 3.6979 0.9821 0.9799 0.9769 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5743 0.5259 0.4997 0.1973 0.2452 0.7491 0.7485 0.6740 0.1782 0.2419 0.6332 0.8935 0.1283 0.1370 0.7485 0.7645 0.7259 0.1567 0.7600 0.6217 0.6379 0.7572 0.9412 0.8880 0.8965 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 18 10 11 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009925176 -857.948140630249 12.63309 -10.53111 2.10198 5.91483 -4.88549 1.02934 -9.61437 9.41877 -0.19560 2.34865 5.96978 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:-.2762,2.3593,-.6717;-.3581,2.6859,.2829;.7376,2.33,-.9019;-1.4036,2.9208,2.052;2.6312,-.3085,-.4907;2.1223,-.3498,.327;-1.0524,-.0109,-.6043;-.6178,1.3672,-.666;2.0615,-.7819,-1.1312;-.4602,-.5238,-1.1964;-.4891,3.0985,1.8024;.0176,2.4328,2.2825;-.0147,-3.8584,-.9785;.7111,-4.1136,-.3993;-.6507,-3.4376,-.3865;2.1715,2.2168,-1.212;2.6559,2.7878,-.605;2.4069,1.2885,-.9461;.7413,-1.5058,-2.0773;.5179,-2.4147,-1.7702;.7262,-1.5305,-3.0393;-1.1352,-.5829,.7306;-1.9831,.2118,1.5057;-1.6574,-1.8945,.6801;.1295,-.6429,1.3563; 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 800.7144614934 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 1.947e-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 0.011 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.2762,2.3593,-.6717;-.3581,2.6859,.2829;.7376,2.33,-.9019;-1.4036,2.9208,2.052;2.6312,-.3085,-.4907;2.1223,-.3498,.327;-1.0524,-.0109,-.6043;-.6178,1.3672,-.666;2.0615,-.7819,-1.1312;-.4602,-.5238,-1.1964;-.4891,3.0985,1.8024;.0176,2.4328,2.2825;-.0147,-3.8584,-.9785;.7111,-4.1136,-.3993;-.6507,-3.4376,-.3865;2.1715,2.2168,-1.212;2.6559,2.7878,-.605;2.4069,1.2885,-.9461;.7413,-1.5058,-2.0773;.5179,-2.4147,-1.7702;.7262,-1.5305,-3.0393;-1.1352,-.5829,.7306;-1.9831,.2118,1.5057;-1.6574,-1.8945,.6801;.1295,-.6429,1.3563; 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 1758 GEPOL Volume 1154.1186 GEPOL Surface-area 851.8462 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02270994 800.71446149 -1658.73717144 -2785.25787287 1126.52070143 -0.07703259 -1710.72180423 852.69909429 2.00624325 50.999990200407 50.999990200407 101.999980400815 -54.240661732110 -4.635904064328 -58.876565796438 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 -681.3659 -681.3071 -681.2504 -531.3727 -530.9322 -530.5375 -530.5211 -530.4576 -530.2337 -529.9542 -191.6863 -35.2710 -33.9775 -33.9369 -31.8607 -30.8249 -30.6810 -30.5202 -30.2650 -29.9354 -29.6219 -17.1814 -17.1060 -16.9235 -16.4223 -16.3147 -16.2399 -16.1413 -15.9788 -15.6184 -14.9238 -14.7491 -13.5830 -13.4807 -12.8879 -12.8353 -12.6300 -12.5604 -12.3853 -12.3378 -11.9358 -11.7456 -11.5625 -11.2289 -10.9542 -10.7038 -10.4560 -10.3519 -10.2838 -10.1078 -9.8863 2.9533 3.5337 4.2829 4.8163 5.2141 5.8572 6.0730 6.4423 7.4073 7.5865 8.0313 8.2563 8.8177 8.9122 9.3487 9.8139 10.1322 10.7617 12.8994 13.1644 13.9182 15.1319 20.8220 21.7866 22.9401 23.0991 23.4058 24.0154 24.3276 24.4572 24.7141 24.9794 25.6257 26.0439 26.3770 26.6973 27.0467 27.2644 27.6246 27.8758 28.2563 28.4318 29.2969 30.0489 30.2485 30.5795 30.9542 31.0212 31.3399 31.7845 31.9039 32.0481 32.5978 32.8368 32.8511 33.2044 33.6013 33.6942 33.8038 34.0549 35.0620 35.3960 35.7308 36.3173 36.5602 36.9452 37.2757 37.5484 37.7994 38.8736 40.1557 40.8996 41.7805 41.9537 45.0724 46.4724 46.7522 47.0077 47.1193 47.2806 47.7061 47.8505 47.9583 48.0193 48.0991 48.2759 48.3421 48.4539 48.5306 48.6352 48.7016 48.7526 48.8620 49.3004 49.3274 49.4204 49.5623 49.8624 50.5091 51.4364 52.1459 52.6049 53.2058 53.4529 53.8671 55.1233 55.8643 57.4426 62.8401 64.7784 65.7436 66.7414 67.3350 67.6113 68.9270 69.1923 69.5454 70.8922 72.2298 72.7477 73.3481 74.1274 74.4421 75.1217 75.2843 78.3529 79.7890 84.1160 87.6523 89.2299 89.2592 270.8872 687.7010 688.4242 691.2783 693.6922 695.4529 696.8498 698.7593 890.5130 891.3727 898.9402 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 -0.911956 0.504066 0.503593 0.481924 -0.912982 0.457851 -0.813333 0.523936 0.468189 0.486534 -0.857955 0.484115 -0.880392 0.471434 0.468611 -0.905351 0.474287 0.475244 -0.894129 0.474998 0.474936 0.678191 -0.409747 -0.419305 -0.422759 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 8.9120 0.4959 0.4964 0.5181 8.9130 0.5421 8.8133 0.4761 0.5318 0.5135 8.8580 0.5159 8.8804 0.5286 0.5314 8.9054 0.5257 0.5248 8.8941 0.5250 0.5251 4.3218 9.4097 9.4193 9.4228 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 -0.9120 0.5041 0.5036 0.4819 -0.9130 0.4579 -0.8133 0.5239 0.4682 0.4865 -0.8580 0.4841 -0.8804 0.4714 0.4686 -0.9054 0.4743 0.4752 -0.8941 0.4750 0.4749 0.6782 -0.4097 -0.4193 -0.4228 1.6733 0.7733 0.7730 0.7555 1.6417 0.7911 1.8254 0.7469 0.8024 0.7800 1.7215 0.7518 1.6738 0.7623 0.7861 1.6623 0.7603 0.8010 1.7003 0.7963 0.7602 3.6979 0.9820 0.9802 0.9773 1.6733 0.7733 0.7730 0.7555 1.6417 0.7911 1.8254 0.7469 0.8024 0.7800 1.7215 0.7518 1.6738 0.7623 0.7861 1.6623 0.7603 0.8010 1.7003 0.7963 0.7602 3.6979 0.9820 0.9802 0.9773 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5747 0.5257 0.4997 0.1972 0.2452 0.7491 0.7494 0.6736 0.1781 0.2422 0.6346 0.8916 0.1287 0.1361 0.7486 0.7645 0.7264 0.1562 0.7599 0.6217 0.6384 0.7574 0.9409 0.8890 0.8981 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 18 9 18 10 11 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009913819 -857.948157073186 12.66258 -10.54886 2.11372 5.91900 -4.90660 1.01240 -9.68418 9.47702 -0.20716 2.35280 5.98034 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:-.2762,2.3593,-.6717;-.3581,2.6859,.2829;.7376,2.33,-.9019;-1.4036,2.9208,2.052;2.6312,-.3085,-.4907;2.1223,-.3498,.327;-1.0524,-.0109,-.6043;-.6178,1.3672,-.666;2.0615,-.7819,-1.1312;-.4602,-.5238,-1.1964;-.4891,3.0985,1.8024;.0176,2.4328,2.2825;-.0147,-3.8584,-.9785;.7111,-4.1136,-.3993;-.6507,-3.4376,-.3865;2.1715,2.2168,-1.212;2.6559,2.7878,-.605;2.4069,1.2885,-.9461;.7413,-1.5058,-2.0773;.5179,-2.4147,-1.7702;.7262,-1.5305,-3.0393;-1.1352,-.5829,.7306;-1.9831,.2118,1.5057;-1.6574,-1.8945,.6801;.1295,-.6429,1.3563; 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 800.7144614934 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 1.947e-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 0.010 sec Total time needed 0.022 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:-.2762,2.3593,-.6717;-.3581,2.6859,.2829;.7376,2.33,-.9019;-1.4036,2.9208,2.052;2.6312,-.3085,-.4907;2.1223,-.3498,.327;-1.0524,-.0109,-.6043;-.6178,1.3672,-.666;2.0615,-.7819,-1.1312;-.4602,-.5238,-1.1964;-.4891,3.0985,1.8024;.0176,2.4328,2.2825;-.0147,-3.8584,-.9785;.7111,-4.1136,-.3993;-.6507,-3.4376,-.3865;2.1715,2.2168,-1.212;2.6559,2.7878,-.605;2.4069,1.2885,-.9461;.7413,-1.5058,-2.0773;.5179,-2.4147,-1.7702;.7262,-1.5305,-3.0393;-1.1352,-.5829,.7306;-1.9831,.2118,1.5057;-1.6574,-1.8945,.6801;.1295,-.6429,1.3563; 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 1758 GEPOL Volume 1154.1186 GEPOL Surface-area 851.8462 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02271280 800.71446149 -1658.73717429 -2785.25800969 1126.52083540 -0.07703166 -1710.72190750 852.69919470 2.00624314 50.999990198659 50.999990198659 101.999980397319 -54.240664370624 -4.635903884100 -58.876568254724 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 -681.3675 -681.3088 -681.2504 -531.3717 -530.9327 -530.5364 -530.5197 -530.4578 -530.2334 -529.9545 -191.6879 -35.2716 -33.9781 -33.9377 -31.8604 -30.8250 -30.6807 -30.5201 -30.2647 -29.9354 -29.6219 -17.1815 -17.1061 -16.9233 -16.4224 -16.3145 -16.2400 -16.1409 -15.9788 -15.6188 -14.9247 -14.7496 -13.5831 -13.4804 -12.8882 -12.8351 -12.6305 -12.5600 -12.3853 -12.3381 -11.9359 -11.7462 -11.5627 -11.2295 -10.9545 -10.7039 -10.4558 -10.3517 -10.2838 -10.1081 -9.8865 2.9533 3.5338 4.2828 4.8163 5.2141 5.8573 6.0729 6.4423 7.4072 7.5866 8.0314 8.2563 8.8178 8.9121 9.3487 9.8141 10.1325 10.7615 12.8988 13.1636 13.9175 15.1312 20.8220 21.7866 22.9402 23.0994 23.4061 24.0154 24.3276 24.4574 24.7143 24.9793 25.6259 26.0436 26.3770 26.6973 27.0466 27.2646 27.6246 27.8760 28.2563 28.4316 29.2969 30.0491 30.2485 30.5794 30.9543 31.0212 31.3399 31.7845 31.9039 32.0481 32.5976 32.8366 32.8510 33.2042 33.6013 33.6943 33.8035 34.0545 35.0615 35.3954 35.7306 36.3172 36.5602 36.9448 37.2756 37.5483 37.7991 38.8737 40.1555 40.8995 41.7801 41.9536 45.0719 46.4720 46.7522 47.0076 47.1193 47.2806 47.7060 47.8508 47.9583 48.0193 48.0992 48.2761 48.3423 48.4540 48.5308 48.6351 48.7016 48.7527 48.8621 49.3000 49.3275 49.4200 49.5625 49.8627 50.5091 51.4361 52.1458 52.6049 53.2059 53.4528 53.8670 55.1234 55.8642 57.4422 62.8392 64.7784 65.7438 66.7407 67.3343 67.6113 68.9268 69.1923 69.5452 70.8916 72.2297 72.7480 73.3482 74.1275 74.4422 75.1219 75.2843 78.3532 79.7891 84.1155 87.6516 89.2293 89.2584 270.8857 687.7015 688.4242 691.2788 693.6926 695.4532 696.8499 698.7599 890.5117 891.3720 898.9392 -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 -0.911941 0.504065 0.503602 0.481918 -0.912960 0.457827 -0.813322 0.523910 0.468185 0.486512 -0.857959 0.484114 -0.880365 0.471430 0.468590 -0.905329 0.474269 0.475258 -0.894120 0.474989 0.474925 0.678195 -0.409735 -0.419304 -0.422752 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 8.9119 0.4959 0.4964 0.5181 8.9130 0.5422 8.8133 0.4761 0.5318 0.5135 8.8580 0.5159 8.8804 0.5286 0.5314 8.9053 0.5257 0.5247 8.8941 0.5250 0.5251 4.3218 9.4097 9.4193 9.4228 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 -0.9119 0.5041 0.5036 0.4819 -0.9130 0.4578 -0.8133 0.5239 0.4682 0.4865 -0.8580 0.4841 -0.8804 0.4714 0.4686 -0.9053 0.4743 0.4753 -0.8941 0.4750 0.4749 0.6782 -0.4097 -0.4193 -0.4228 1.6733 0.7733 0.7730 0.7555 1.6417 0.7911 1.8254 0.7469 0.8024 0.7800 1.7215 0.7518 1.6738 0.7623 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