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:.1479,1.6971,1.5809;.6955,.8647,1.906;.492,1.9579,.6396;2.1975,-.4609,1.848;2.2892,.0973,-1.4729;1.6762,-.6136,-1.7795;-2.167,.8005,1.0166;-.8051,1.3699,1.4252;2.8988,.2617,-2.2005;-2.5999,.4725,1.8242;1.3641,-.3283,2.3847;.7859,-1.0595,2.1208;3.511,-.6517,.8569;3.6546,-1.602,.8086;3.1242,-.4104,-.0131;.8809,2.2774,-.7662;1.4029,1.4978,-1.0739;.0434,2.2237,-1.2448;.528,-1.8167,-2.1847;-.0616,-1.3707,-2.8152;.0007,-1.8767,-1.3663;-2.112,-.2156,-.031;-1.1265,-1.2025,.2344;-3.3434,-.8601,-.1577;-1.7827,.4265,-1.2351; 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 799.8436054921 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 2.224e-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:.1479,1.6971,1.5809;.6955,.8647,1.906;.492,1.9579,.6396;2.1975,-.4609,1.848;2.2892,.0973,-1.4729;1.6762,-.6136,-1.7795;-2.167,.8005,1.0166;-.8051,1.3699,1.4252;2.8988,.2617,-2.2005;-2.5999,.4725,1.8242;1.3641,-.3283,2.3847;.7859,-1.0595,2.1208;3.511,-.6517,.8569;3.6546,-1.602,.8086;3.1242,-.4104,-.0131;.8809,2.2774,-.7662;1.4029,1.4978,-1.0739;.0434,2.2237,-1.2448;.528,-1.8167,-2.1847;-.0616,-1.3707,-2.8152;.0007,-1.8767,-1.3663;-2.112,-.2156,-.031;-1.1265,-1.2025,.2344;-3.3434,-.8601,-.1577;-1.7827,.4265,-1.2351; 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 1759 GEPOL Volume 1152.6038 GEPOL Surface-area 849.6871 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02442371 799.84360549 -1657.86802920 -2782.94536499 1125.07733578 -0.07539836 -1710.65720284 852.63277914 2.00632352 50.999999090798 50.999999090798 101.999998181597 -54.231750022220 -4.636116347925 -58.867866370145 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 -681.4467 -681.3124 -681.2539 -531.3223 -530.5982 -530.5867 -530.5735 -530.5673 -530.2482 -530.1741 -191.7495 -35.3029 -33.9952 -33.9887 -31.8326 -30.7717 -30.5907 -30.3861 -30.1399 -29.9350 -29.7758 -17.1179 -17.1038 -16.8945 -16.3597 -16.3216 -16.1959 -16.0837 -16.0279 -15.6755 -14.9472 -14.7991 -13.5212 -13.3023 -12.9744 -12.8034 -12.7225 -12.5626 -12.4409 -12.2874 -11.8990 -11.7988 -11.6975 -11.2556 -10.9653 -10.4775 -10.4523 -10.3703 -10.2949 -10.1125 -9.9987 2.8365 4.0552 4.2431 4.3967 5.0347 5.2724 6.3722 6.8579 7.3233 7.8667 8.0370 8.4434 8.5729 9.1595 9.5236 9.8371 10.1985 10.4281 12.7665 12.9922 13.7286 15.1402 20.4151 21.8263 22.6628 23.1076 23.3634 23.7914 23.9407 24.4009 24.8455 25.2000 25.9117 25.9189 26.1762 26.5681 26.8130 27.1118 27.6387 27.9219 28.2158 28.7265 29.1771 30.0030 30.0256 30.8365 31.0568 31.2986 31.3929 31.5243 31.7896 32.1582 32.3818 32.8311 32.9964 33.2644 33.5919 33.7670 34.0856 34.3101 34.7626 35.2747 35.5603 36.2512 36.5130 37.0076 37.6098 37.7294 38.0004 38.8259 38.9281 39.9571 41.0069 42.0861 44.9790 46.3619 46.4483 46.8946 47.0141 47.4983 47.6684 47.7977 47.9475 48.0857 48.1515 48.2094 48.2749 48.3957 48.4572 48.6137 48.6773 48.7421 49.1930 49.2526 49.3255 49.6063 49.8104 49.9671 50.6138 51.2858 51.8214 52.1660 52.8707 53.0147 53.3256 53.9509 54.4875 56.8901 62.5254 65.5635 65.8234 66.9542 67.6484 68.0755 68.5799 69.1019 69.4085 70.9538 72.2649 72.8899 73.8637 74.1155 74.7565 75.2567 75.5143 78.7014 79.1479 83.4268 87.5270 88.9011 89.2849 270.6236 687.5762 689.6707 691.9317 694.5995 695.6532 695.8153 698.5824 890.1700 891.1082 898.7368 -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 -0.910052 0.506403 0.503696 0.477206 -0.890940 0.478921 -0.772844 0.515781 0.477349 0.480489 -0.907315 0.470224 -0.907473 0.464249 0.470333 -0.903483 0.480955 0.470505 -0.881620 0.471139 0.472477 0.684126 -0.426219 -0.407759 -0.416148 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 8.9101 0.4936 0.4963 0.5228 8.8909 0.5211 8.7728 0.4842 0.5227 0.5195 8.9073 0.5298 8.9075 0.5358 0.5297 8.9035 0.5190 0.5295 8.8816 0.5289 0.5275 4.3159 9.4262 9.4078 9.4161 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 -0.9101 0.5064 0.5037 0.4772 -0.8909 0.4789 -0.7728 0.5158 0.4773 0.4805 -0.9073 0.4702 -0.9075 0.4642 0.4703 -0.9035 0.4810 0.4705 -0.8816 0.4711 0.4725 0.6841 -0.4262 -0.4078 -0.4161 1.6763 0.7673 0.7718 0.7999 1.7115 0.7948 1.8684 0.7594 0.7567 0.7496 1.6611 0.7698 1.6468 0.7692 0.8005 1.6691 0.7921 0.7715 1.6768 0.7646 0.7839 3.6902 0.9769 0.9887 0.9761 1.6763 0.7673 0.7718 0.7999 1.7115 0.7948 1.8684 0.7594 0.7567 0.7496 1.6611 0.7698 1.6468 0.7692 0.8005 1.6691 0.7921 0.7715 1.6768 0.7646 0.7839 3.6902 0.9769 0.9887 0.9761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5160 0.5363 0.5484 0.2496 0.2364 0.6157 0.1839 0.6276 0.7552 0.1359 0.1517 0.1643 0.2073 0.7398 0.8829 0.7546 0.7696 0.6627 0.6383 0.7516 0.7610 0.7193 0.8616 0.9568 0.9173 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009803220 -857.949715418919 21.31486 -18.69390 2.62096 2.83338 -3.56818 -0.73480 1.17268 -2.06273 -0.89004 2.86384 7.27929 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:.148,1.7011,1.5813;.6908,.8731,1.9238;.5022,1.9514,.6419;2.1912,-.4595,1.8382;2.2931,.0975,-1.4749;1.6719,-.6119,-1.7712;-2.1684,.7883,1.0229;-.8042,1.368,1.4165;2.8952,.2511,-2.2108;-2.5894,.4568,1.8253;1.3679,-.3272,2.3846;.7861,-1.0533,2.1277;3.507,-.6509,.8572;3.6517,-1.6011,.8053;3.1279,-.4072,-.0148;.8872,2.2772,-.766;1.4132,1.4999,-1.0746;.056,2.2212,-1.2523;.5242,-1.8157,-2.1737;-.0546,-1.3774,-2.8084;-.0033,-1.845,-1.3634;-2.1228,-.218,-.0337;-1.1317,-1.2017,.2208;-3.3507,-.8707,-.1655;-1.7942,.4324,-1.2313; 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 799.7826052588 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 2.212e-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 0.009 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:.148,1.7011,1.5813;.6908,.8731,1.9238;.5022,1.9514,.6419;2.1912,-.4595,1.8382;2.2931,.0975,-1.4749;1.6719,-.6119,-1.7712;-2.1684,.7883,1.0229;-.8042,1.368,1.4165;2.8952,.2511,-2.2108;-2.5894,.4568,1.8253;1.3679,-.3272,2.3846;.7861,-1.0533,2.1277;3.507,-.6509,.8572;3.6517,-1.6011,.8053;3.1279,-.4072,-.0148;.8872,2.2772,-.766;1.4132,1.4999,-1.0746;.056,2.2212,-1.2523;.5242,-1.8157,-2.1737;-.0546,-1.3774,-2.8084;-.0033,-1.845,-1.3634;-2.1228,-.218,-.0337;-1.1317,-1.2017,.2208;-3.3507,-.8707,-.1655;-1.7942,.4324,-1.2313; 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 1151.8273 GEPOL Surface-area 849.9041 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02494618 799.78260526 -1657.80755144 -2782.75479140 1124.94723996 -0.07552604 -1710.71825086 852.69330468 2.00625271 51.000005574867 51.000005574867 102.000011149734 -54.239610703583 -4.636710578979 -58.876321282562 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 -681.4378 -681.3114 -681.2668 -531.3439 -530.5991 -530.5697 -530.5658 -530.5500 -530.2470 -530.1794 -191.7492 -35.3117 -34.0001 -33.9901 -31.8378 -30.7964 -30.6092 -30.4472 -30.1670 -29.9462 -29.8360 -17.1343 -17.1104 -16.9117 -16.3592 -16.3158 -16.2272 -16.1403 -16.0360 -15.7029 -14.9513 -14.8085 -13.5347 -13.3199 -12.9843 -12.8230 -12.7265 -12.5718 -12.4472 -12.3033 -11.9136 -11.7986 -11.7031 -11.2565 -10.9892 -10.4759 -10.4528 -10.3803 -10.3027 -10.1167 -10.0210 2.8558 4.0851 4.2691 4.4427 5.0696 5.2850 6.4652 6.8680 7.3131 7.8677 8.0388 8.4372 8.6155 9.1883 9.5259 9.8855 10.2211 10.4293 12.7792 12.9641 13.7378 15.1590 20.4286 21.8341 22.6363 23.0869 23.3689 23.7868 23.9496 24.4462 24.8642 25.1852 25.9228 25.9641 26.2278 26.5763 26.8447 27.1154 27.6746 27.9137 28.2282 28.7502 29.2278 30.0159 30.0417 30.8765 31.1023 31.3171 31.4714 31.5405 31.8043 32.2256 32.3847 32.8693 32.9720 33.2456 33.5842 33.7838 34.0902 34.3116 34.7628 35.2706 35.5554 36.2589 36.5152 36.9845 37.6224 37.7071 37.9725 38.8138 38.9191 39.9407 41.0303 42.2177 44.9626 46.3988 46.4935 46.9058 46.9824 47.4728 47.6760 47.7657 47.9377 48.0896 48.1425 48.1995 48.2740 48.3711 48.4329 48.5961 48.6579 48.7468 49.1989 49.2650 49.3613 49.5795 49.7842 49.9255 50.6082 51.2390 51.8765 52.1737 52.8805 53.0339 53.2920 53.9667 54.4249 56.9434 62.5467 65.7490 66.0473 67.0251 67.7187 68.1314 68.6507 69.1512 69.4265 70.9560 72.6402 72.9760 73.9485 74.1471 74.7920 75.2523 75.7037 78.6553 79.0744 83.4565 87.5021 88.8956 89.3532 270.6416 687.7002 689.6923 692.0083 694.5570 695.7019 695.8198 698.5347 890.2089 891.0968 898.7582 -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 -0.909553 0.506586 0.503821 0.477221 -0.890932 0.478783 -0.772753 0.516525 0.477332 0.480916 -0.908070 0.470131 -0.907462 0.464251 0.470603 -0.903683 0.480952 0.470226 -0.883179 0.470899 0.472648 0.683938 -0.426073 -0.408207 -0.414922 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 8.9096 0.4934 0.4962 0.5228 8.8909 0.5212 8.7728 0.4835 0.5227 0.5191 8.9081 0.5299 8.9075 0.5357 0.5294 8.9037 0.5190 0.5298 8.8832 0.5291 0.5274 4.3161 9.4261 9.4082 9.4149 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 -0.9096 0.5066 0.5038 0.4772 -0.8909 0.4788 -0.7728 0.5165 0.4773 0.4809 -0.9081 0.4701 -0.9075 0.4643 0.4706 -0.9037 0.4810 0.4702 -0.8832 0.4709 0.4726 0.6839 -0.4261 -0.4082 -0.4149 1.6780 0.7676 0.7718 0.8002 1.7116 0.7948 1.8687 0.7583 0.7567 0.7488 1.6597 0.7696 1.6469 0.7692 0.8002 1.6685 0.7920 0.7716 1.6754 0.7645 0.7850 3.6899 0.9769 0.9888 0.9773 1.6780 0.7676 0.7718 0.8002 1.7116 0.7948 1.8687 0.7583 0.7567 0.7488 1.6597 0.7696 1.6469 0.7692 0.8002 1.6685 0.7920 0.7716 1.6754 0.7645 0.7850 3.6899 0.9769 0.9888 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 0.5177 0.5369 0.5479 0.2483 0.2356 0.6155 0.1844 0.6275 0.7552 0.1358 0.1519 0.1645 0.2066 0.7395 0.8837 0.7551 0.7697 0.6627 0.6383 0.7523 0.7619 0.7169 0.8592 0.9566 0.9196 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009802186 -857.950240303156 21.39647 -18.76365 2.63282 2.85865 -3.56768 -0.70903 1.20047 -2.09324 -0.89277 2.86906 7.29256 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:.1446,1.7009,1.5814;.6858,.8674,1.9067;.4964,1.9678,.6466;2.189,-.4573,1.8372;2.2995,.0963,-1.4788;1.671,-.6116,-1.7646;-2.1705,.7738,1.0289;-.8073,1.3658,1.4108;2.893,.2401,-2.2237;-2.5769,.4334,1.8311;1.3713,-.3232,2.3889;.7881,-1.0501,2.1436;3.503,-.6507,.8566;3.6477,-1.6009,.8025;3.1302,-.4057,-.0174;.9001,2.2754,-.7642;1.4248,1.4963,-1.0712;.075,2.2226,-1.2601;.518,-1.812,-2.155;-.047,-1.3841,-2.8053;-.0177,-1.8085,-1.352;-2.1288,-.22,-.0384;-1.1297,-1.2006,.2006;-3.3528,-.8815,-.1696;-1.8123,.4448,-1.2296; 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 799.8149674040 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 2.207e-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:.1446,1.7009,1.5814;.6858,.8674,1.9067;.4964,1.9678,.6466;2.189,-.4573,1.8372;2.2995,.0963,-1.4788;1.671,-.6116,-1.7646;-2.1705,.7738,1.0289;-.8073,1.3658,1.4108;2.893,.2401,-2.2237;-2.5769,.4334,1.8311;1.3713,-.3232,2.3889;.7881,-1.0501,2.1436;3.503,-.6507,.8566;3.6477,-1.6009,.8025;3.1302,-.4057,-.0174;.9001,2.2754,-.7642;1.4248,1.4963,-1.0712;.075,2.2226,-1.2601;.518,-1.812,-2.155;-.047,-1.3841,-2.8053;-.0177,-1.8085,-1.352;-2.1288,-.22,-.0384;-1.1297,-1.2006,.2006;-3.3528,-.8815,-.1696;-1.8123,.4448,-1.2296; 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 1151.3308 GEPOL Surface-area 850.1452 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02526732 799.81496740 -1657.84023472 -2782.76501070 1124.92477598 -0.07580167 -1710.73540552 852.71013820 2.00623322 51.000011217642 51.000011217642 102.000022435284 -54.242278579917 -4.637066764922 -58.879345344838 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 -681.4530 -681.3212 -681.2730 -531.3655 -530.6016 -530.5558 -530.5329 -530.5270 -530.2434 -530.1616 -191.7568 -35.3240 -34.0162 -33.9978 -31.8560 -30.8026 -30.6133 -30.4540 -30.1706 -29.9477 -29.8584 -17.1553 -17.1176 -16.9227 -16.3574 -16.3031 -16.2390 -16.1497 -16.0343 -15.7173 -14.9593 -14.8174 -13.5376 -13.3285 -12.9905 -12.8417 -12.7384 -12.5652 -12.4609 -12.3007 -11.9163 -11.8093 -11.7132 -11.2665 -10.9980 -10.4800 -10.4465 -10.3756 -10.2991 -10.1156 -10.0281 2.8682 4.0968 4.2804 4.4737 5.0827 5.2937 6.5395 6.8704 7.3072 7.8705 8.0349 8.4347 8.6430 9.2192 9.5428 9.8953 10.2447 10.4254 12.7856 12.9502 13.7400 15.1632 20.4330 21.8267 22.5987 23.1269 23.3659 23.7773 23.9648 24.4752 24.8691 25.1550 25.9364 25.9919 26.2540 26.5912 26.8428 27.1406 27.6861 27.9020 28.2479 28.7845 29.2588 30.0088 30.0814 30.9003 31.1551 31.3235 31.5151 31.6082 31.8139 32.2921 32.4002 32.9056 32.9811 33.2376 33.5715 33.7902 34.0708 34.2983 34.7599 35.2592 35.5618 36.2067 36.5128 36.9152 37.6373 37.6962 37.8676 38.7556 38.9040 39.9190 41.1172 42.3125 44.9611 46.4032 46.4843 46.8964 46.9761 47.4744 47.6694 47.7657 47.9490 48.0901 48.1377 48.2045 48.2882 48.3646 48.4409 48.5807 48.6478 48.7268 49.2043 49.2866 49.3606 49.5835 49.7636 49.9213 50.5968 51.2169 51.9399 52.2011 52.8522 53.1400 53.3122 53.9609 54.4219 56.9125 62.5543 65.7619 66.4123 67.0621 67.7619 68.1277 68.7177 69.1995 69.4575 70.9493 72.7932 73.0906 73.9581 74.2017 74.8309 75.2991 75.8083 78.6013 79.0394 83.4711 87.4914 88.8973 89.3586 270.6447 687.8311 689.7075 692.1577 694.5491 695.7148 695.8676 698.5335 890.2025 891.0873 898.7527 -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 -0.908653 0.506030 0.504059 0.477274 -0.891141 0.478641 -0.771500 0.516923 0.477354 0.480990 -0.907986 0.470202 -0.907579 0.464161 0.470757 -0.904108 0.480779 0.470002 -0.885133 0.470234 0.473078 0.684010 -0.426229 -0.408472 -0.413693 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 8.9087 0.4940 0.4959 0.5227 8.8911 0.5214 8.7715 0.4831 0.5226 0.5190 8.9080 0.5298 8.9076 0.5358 0.5292 8.9041 0.5192 0.5300 8.8851 0.5298 0.5269 4.3160 9.4262 9.4085 9.4137 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 -0.9087 0.5060 0.5041 0.4773 -0.8911 0.4786 -0.7715 0.5169 0.4774 0.4810 -0.9080 0.4702 -0.9076 0.4642 0.4708 -0.9041 0.4808 0.4700 -0.8851 0.4702 0.4731 0.6840 -0.4262 -0.4085 -0.4137 1.6794 0.7683 0.7721 0.8002 1.7114 0.7950 1.8703 0.7578 0.7567 0.7486 1.6596 0.7691 1.6467 0.7693 0.8000 1.6679 0.7922 0.7713 1.6734 0.7649 0.7864 3.6892 0.9775 0.9886 0.9788 1.6794 0.7683 0.7721 0.8002 1.7114 0.7950 1.8703 0.7578 0.7567 0.7486 1.6596 0.7691 1.6467 0.7693 0.8000 1.6679 0.7922 0.7713 1.6734 0.7649 0.7864 3.6892 0.9775 0.9886 0.9788 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5184 0.5385 0.5473 0.2482 0.2343 0.6157 0.1843 0.6268 0.7553 0.1357 0.1522 0.1654 0.2067 0.7394 0.8852 0.7557 0.7698 0.6626 0.6382 0.7530 0.7629 0.7122 0.8545 0.9564 0.9224 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009804176 -857.950391969357 21.44856 -18.81845 2.63011 2.87156 -3.55589 -0.68433 1.22900 -2.13908 -0.91008 2.86601 7.28483 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:.1365,1.7036,1.5762;.6791,.8803,1.9196;.4971,1.9577,.6428;2.1832,-.4523,1.8339;2.3077,.0954,-1.4858;1.671,-.6116,-1.7574;-2.1744,.7534,1.0377;-.8114,1.3549,1.4033;2.8913,.2253,-2.2417;-2.558,.3952,1.8429;1.3712,-.3185,2.3928;.7858,-1.0468,2.1589;3.4971,-.65,.8543;3.6409,-1.6003,.7992;3.1319,-.4044,-.0226;.9175,2.2753,-.7651;1.443,1.4963,-1.072;.1,2.2265,-1.2736;.5088,-1.8064,-2.1236;-.0334,-1.3975,-2.8062;-.0452,-1.7523,-1.3315;-2.1342,-.221,-.0456;-1.1209,-1.1961,.1694;-3.3512,-.8971,-.1743;-1.8387,.4685,-1.2267; 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 799.9849739343 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 2.190e-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 1.703 sec Total time needed 1.715 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:.1365,1.7036,1.5762;.6791,.8803,1.9196;.4971,1.9577,.6428;2.1832,-.4523,1.8339;2.3077,.0954,-1.4858;1.671,-.6116,-1.7574;-2.1744,.7534,1.0377;-.8114,1.3549,1.4033;2.8913,.2253,-2.2417;-2.558,.3952,1.8429;1.3712,-.3185,2.3928;.7858,-1.0468,2.1589;3.4971,-.65,.8543;3.6409,-1.6003,.7992;3.1319,-.4044,-.0226;.9175,2.2753,-.7651;1.443,1.4963,-1.072;.1,2.2265,-1.2736;.5088,-1.8064,-2.1236;-.0334,-1.3975,-2.8062;-.0452,-1.7523,-1.3315;-2.1342,-.221,-.0456;-1.1209,-1.1961,.1694;-3.3512,-.8971,-.1743;-1.8387,.4685,-1.2267; 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 1151.4795 GEPOL Surface-area 850.6123 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02584940 799.98497393 -1658.01082334 -2783.07389818 1125.06307484 -0.07613704 -1710.73530719 852.70945779 2.00623470 51.000000990640 51.000000990640 102.000001981280 -54.242199953948 -4.637296457306 -58.879496411254 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 -681.5213 -681.3362 -681.2763 -531.4031 -530.6001 -530.5405 -530.5151 -530.4909 -530.2410 -530.1928 -191.7824 -35.3478 -34.0560 -34.0122 -31.8764 -30.7912 -30.6015 -30.4237 -30.1614 -29.9418 -29.8828 -17.1905 -17.1200 -16.9492 -16.3490 -16.2847 -16.2390 -16.1371 -16.0278 -15.7335 -14.9769 -14.8304 -13.5398 -13.3371 -13.0090 -12.8618 -12.7496 -12.5579 -12.4751 -12.2847 -11.9149 -11.8348 -11.7351 -11.2917 -11.0181 -10.4714 -10.4446 -10.3580 -10.2830 -10.1141 -10.0535 2.8762 4.0918 4.2850 4.4991 5.0815 5.3019 6.6118 6.8738 7.2883 7.8682 8.0231 8.4238 8.6645 9.2465 9.5415 9.9374 10.2716 10.4057 12.7728 12.9235 13.7336 15.1462 20.4631 21.8293 22.5430 23.1176 23.3725 23.7886 23.9907 24.4893 24.8587 25.1162 25.8993 26.0119 26.2360 26.5863 26.8500 27.1168 27.6916 27.9096 28.2487 28.8022 29.2771 30.0060 30.0945 30.9522 31.1849 31.3376 31.5226 31.7003 31.8241 32.3789 32.4368 32.9498 33.0030 33.2245 33.5595 33.8331 34.0508 34.2857 34.7499 35.2248 35.5537 36.1128 36.5568 36.8697 37.6088 37.6746 37.7572 38.6623 38.9127 39.9236 41.1086 42.4016 44.9584 46.3752 46.4322 46.8658 46.9407 47.4932 47.7017 47.7637 47.9613 48.0940 48.1457 48.2077 48.3023 48.3658 48.4625 48.5692 48.6340 48.7351 49.2162 49.2961 49.3172 49.5540 49.7416 49.9433 50.5872 51.1771 52.0351 52.2429 52.8565 53.1675 53.3965 53.9733 54.4167 56.8504 62.5334 65.7298 66.8704 67.1520 67.7923 68.0694 68.7416 69.2470 69.4848 70.9435 72.8368 73.3334 73.9667 74.2522 74.8548 75.3556 75.8588 78.5766 78.9484 83.4759 87.4675 88.8789 89.3215 270.6152 688.0091 689.7181 692.3362 694.5342 695.7246 695.8917 698.4992 890.1478 891.0790 898.7277 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 -0.908176 0.506028 0.504259 0.477059 -0.891535 0.478382 -0.770546 0.517945 0.477252 0.481606 -0.908538 0.470126 -0.907808 0.464015 0.470918 -0.904087 0.480725 0.469721 -0.889563 0.469341 0.474593 0.685909 -0.427164 -0.408263 -0.412197 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 8.9082 0.4940 0.4957 0.5229 8.8915 0.5216 8.7705 0.4821 0.5227 0.5184 8.9085 0.5299 8.9078 0.5360 0.5291 8.9041 0.5193 0.5303 8.8896 0.5307 0.5254 4.3141 9.4272 9.4083 9.4122 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 -0.9082 0.5060 0.5043 0.4771 -0.8915 0.4784 -0.7705 0.5179 0.4773 0.4816 -0.9085 0.4701 -0.9078 0.4640 0.4709 -0.9041 0.4807 0.4697 -0.8896 0.4693 0.4746 0.6859 -0.4272 -0.4083 -0.4122 1.6806 0.7689 0.7723 0.8005 1.7109 0.7954 1.8717 0.7566 0.7569 0.7481 1.6586 0.7688 1.6463 0.7694 0.7999 1.6678 0.7921 0.7711 1.6685 0.7654 0.7878 3.6858 0.9782 0.9890 0.9807 1.6806 0.7689 0.7723 0.8005 1.7109 0.7954 1.8717 0.7566 0.7569 0.7481 1.6586 0.7688 1.6463 0.7694 0.7999 1.6678 0.7921 0.7711 1.6685 0.7654 0.7878 3.6858 0.9782 0.9890 0.9807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5211 0.5388 0.5455 0.2464 0.2339 0.6161 0.1839 0.6254 0.7555 0.1359 0.1525 0.1671 0.2072 0.7388 0.8868 0.7563 0.7700 0.6624 0.6380 0.7541 0.7642 0.7026 0.8445 0.9571 0.9259 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009811062 -857.950571908725 21.50752 -18.87764 2.62988 2.85151 -3.52517 -0.67365 1.28780 -2.19880 -0.91100 2.86356 7.27860 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:.1227,1.7032,1.5646;.6666,.8876,1.9172;.4901,1.9488,.6329;2.1744,-.4501,1.8336;2.319,.092,-1.4959;1.6725,-.6131,-1.7509;-2.183,.7277,1.0574;-.8237,1.3475,1.3958;2.8917,.207,-2.2628;-2.531,.3351,1.8677;1.3681,-.3111,2.3999;.7807,-1.0449,2.1852;3.4891,-.6497,.8514;3.6296,-1.6005,.7962;3.1328,-.4024,-.029;.9393,2.2742,-.7692;1.4639,1.4936,-1.0749;.1319,2.2368,-1.2959;.4991,-1.7967,-2.0817;-.0115,-1.4232,-2.8151;-.0849,-1.6813,-1.3096;-2.1369,-.2165,-.0504;-1.1004,-1.1799,.134;-3.3401,-.9177,-.1823;-1.8654,.5122,-1.213; 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 800.5570490417 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 2.175e-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:.1227,1.7032,1.5646;.6666,.8876,1.9172;.4901,1.9488,.6329;2.1744,-.4501,1.8336;2.319,.092,-1.4959;1.6725,-.6131,-1.7509;-2.183,.7277,1.0574;-.8237,1.3475,1.3958;2.8917,.207,-2.2628;-2.531,.3351,1.8677;1.3681,-.3111,2.3999;.7807,-1.0449,2.1852;3.4891,-.6497,.8514;3.6296,-1.6005,.7962;3.1328,-.4024,-.029;.9393,2.2742,-.7692;1.4639,1.4936,-1.0749;.1319,2.2368,-1.2959;.4991,-1.7967,-2.0817;-.0115,-1.4232,-2.8151;-.0849,-1.6813,-1.3096;-2.1369,-.2165,-.0504;-1.1004,-1.1799,.134;-3.3401,-.9177,-.1823;-1.8654,.5122,-1.213; 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 1152.3369 GEPOL Surface-area 851.0072 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02636459 800.55704904 -1658.58341363 -2784.22729384 1125.64388021 -0.07641189 -1710.70405512 852.67769054 2.00627280 50.999983920995 50.999983920995 101.999967841991 -54.238223293297 -4.637410796593 -58.875634089891 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 -681.5723 -681.3745 -681.3061 -531.4191 -530.5889 -530.5413 -530.5063 -530.4801 -530.2325 -530.2196 -191.8265 -35.3753 -34.1040 -34.0404 -31.8947 -30.7679 -30.5793 -30.3578 -30.1323 -29.9225 -29.8828 -17.2241 -17.1162 -16.9855 -16.3435 -16.2625 -16.2258 -16.1261 -16.0176 -15.7341 -14.9902 -14.8379 -13.5308 -13.3433 -13.0287 -12.8811 -12.7570 -12.5441 -12.4937 -12.2541 -11.9047 -11.8587 -11.7688 -11.3293 -11.0393 -10.4685 -10.4400 -10.3392 -10.2508 -10.1094 -10.0725 2.8843 4.0689 4.2849 4.5052 5.0644 5.3112 6.6689 6.8733 7.2491 7.8695 7.9905 8.4176 8.6817 9.2872 9.5523 9.9955 10.3152 10.3791 12.7271 12.8793 13.7093 15.0962 20.5039 21.8198 22.4667 23.1454 23.3678 23.8062 24.0263 24.4945 24.8174 25.0567 25.8029 26.0234 26.1819 26.5837 26.8471 27.0756 27.6547 27.9201 28.2069 28.8108 29.2679 29.9905 30.1118 30.9999 31.1821 31.3583 31.5087 31.7263 31.8344 32.4422 32.4964 32.9690 33.0747 33.2355 33.5366 33.9070 34.0225 34.2940 34.7330 35.1291 35.5737 35.9798 36.6698 36.8141 37.4593 37.6388 37.7148 38.5438 39.0185 39.9542 41.1080 42.3663 44.9532 46.2761 46.3493 46.8287 46.9122 47.5266 47.7271 47.7956 47.9826 48.1020 48.1600 48.2206 48.3210 48.3630 48.5034 48.5601 48.6318 48.7372 49.1758 49.2555 49.3292 49.5444 49.7032 50.0241 50.5764 51.1046 52.0822 52.3135 52.8540 53.1783 53.5821 53.9831 54.4205 56.7948 62.4650 65.6534 67.0450 67.5030 67.8457 67.9994 68.7564 69.3243 69.5482 70.9265 72.8037 73.7063 73.8934 74.3897 74.9385 75.4834 75.8271 78.5195 78.8897 83.4606 87.4249 88.7910 89.2552 270.5357 688.2141 689.7194 692.6057 694.5527 695.7244 695.9329 698.4936 890.0853 891.0447 898.6837 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 -0.907100 0.505602 0.504581 0.476660 -0.892392 0.478338 -0.768759 0.519074 0.477011 0.482097 -0.908903 0.470130 -0.908113 0.463758 0.470976 -0.904562 0.480721 0.469617 -0.896490 0.468480 0.477410 0.689575 -0.428763 -0.407598 -0.411348 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 8.9071 0.4944 0.4954 0.5233 8.8924 0.5217 8.7688 0.4809 0.5230 0.5179 8.9089 0.5299 8.9081 0.5362 0.5290 8.9046 0.5193 0.5304 8.8965 0.5315 0.5226 4.3104 9.4288 9.4076 9.4113 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 -0.9071 0.5056 0.5046 0.4767 -0.8924 0.4783 -0.7688 0.5191 0.4770 0.4821 -0.9089 0.4701 -0.9081 0.4638 0.4710 -0.9046 0.4807 0.4696 -0.8965 0.4685 0.4774 0.6896 -0.4288 -0.4076 -0.4113 1.6821 0.7700 0.7724 0.8007 1.7097 0.7956 1.8742 0.7555 0.7573 0.7479 1.6577 0.7684 1.6457 0.7696 0.7999 1.6671 0.7921 0.7707 1.6608 0.7659 0.7880 3.6798 0.9783 0.9903 0.9819 1.6821 0.7700 0.7724 0.8007 1.7097 0.7956 1.8742 0.7555 0.7573 0.7479 1.6577 0.7684 1.6457 0.7696 0.7999 1.6671 0.7921 0.7707 1.6608 0.7659 0.7880 3.6798 0.9783 0.9903 0.9819 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5241 0.5393 0.5435 0.2445 0.2332 0.6168 0.1833 0.6228 0.7558 0.1363 0.1529 0.1698 0.2081 0.7383 0.8892 0.7569 0.7702 0.6621 0.6376 0.7549 0.7654 0.6884 0.8303 0.9585 0.9285 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009826120 -857.950529827874 21.51679 -18.91771 2.59907 2.75563 -3.44234 -0.68671 1.31377 -2.24918 -0.93541 2.84636 7.23486 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:.1237,1.702,1.5639;.6685,.8854,1.9149;.4885,1.9474,.6305;2.1761,-.4511,1.8364;2.3159,.0917,-1.494;1.6735,-.6136,-1.7562;-2.1832,.7373,1.0548;-.8242,1.3509,1.4001;2.8941,.2136,-2.2545;-2.5399,.3501,1.8638;1.3661,-.3123,2.3986;.7806,-1.0466,2.1784;3.4905,-.651,.8519;3.6301,-1.6019,.7982;3.1303,-.4043,-.0272;.9326,2.2742,-.7705;1.4562,1.4935,-1.0769;.1221,2.238,-1.2923;.5035,-1.7939,-2.1013;-.026,-1.4091,-2.8076;-.0636,-1.7187,-1.3214;-2.1325,-.215,-.0454;-1.1023,-1.1799,.1538;-3.3371,-.9106,-.1817;-1.8488,.5022,-1.2115; 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 800.7888744021 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 2.179e-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 0.023 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:.1237,1.702,1.5639;.6685,.8854,1.9149;.4885,1.9474,.6305;2.1761,-.4511,1.8364;2.3159,.0917,-1.494;1.6735,-.6136,-1.7562;-2.1832,.7373,1.0548;-.8242,1.3509,1.4001;2.8941,.2136,-2.2545;-2.5399,.3501,1.8638;1.3661,-.3123,2.3986;.7806,-1.0466,2.1784;3.4905,-.651,.8519;3.6301,-1.6019,.7982;3.1303,-.4043,-.0272;.9326,2.2742,-.7705;1.4562,1.4935,-1.0769;.1221,2.238,-1.2923;.5035,-1.7939,-2.1013;-.026,-1.4091,-2.8076;-.0636,-1.7187,-1.3214;-2.1325,-.215,-.0454;-1.1023,-1.1799,.1538;-3.3371,-.9106,-.1817;-1.8488,.5022,-1.2115; 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 1759 GEPOL Volume 1151.7794 GEPOL Surface-area 850.3775 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02625642 800.78887440 -1658.81513082 -2784.70568402 1125.89055320 -0.07606108 -1710.73572420 852.70946778 2.00623517 50.999997339156 50.999997339156 101.999994678313 -54.242259979651 -4.637591357267 -58.879851336919 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 -681.5188 -681.3616 -681.2958 -531.4070 -530.5877 -530.5445 -530.5100 -530.5020 -530.2329 -530.2019 -191.7950 -35.3598 -34.0762 -34.0276 -31.8866 -30.7929 -30.5798 -30.4202 -30.1545 -29.9318 -29.8761 -17.2051 -17.1124 -16.9845 -16.3631 -16.2764 -16.2228 -16.1673 -16.0225 -15.7367 -14.9835 -14.8389 -13.5260 -13.3474 -13.0152 -12.8659 -12.7498 -12.5518 -12.4828 -12.2781 -11.9028 -11.8414 -11.7533 -11.3085 -11.0287 -10.4706 -10.4444 -10.3559 -10.2739 -10.1086 -10.0592 2.8889 4.0811 4.2870 4.5115 5.0684 5.3112 6.6652 6.8718 7.2674 7.8785 8.0207 8.4333 8.6691 9.2776 9.5725 9.9829 10.2975 10.3878 12.7609 12.9096 13.7193 15.1346 20.4967 21.8225 22.5120 23.1456 23.3673 23.8067 24.0142 24.4945 24.8267 25.0664 25.8576 26.0083 26.2041 26.5878 26.8527 27.0817 27.6636 27.9219 28.2382 28.7958 29.2622 29.9981 30.1013 30.9812 31.2044 31.3466 31.5080 31.7357 31.8288 32.4152 32.4818 32.9672 33.0561 33.2246 33.5438 33.8872 34.0360 34.2963 34.7388 35.1619 35.5886 36.0314 36.5986 36.8446 37.5258 37.6683 37.7247 38.5992 38.9728 39.9707 41.0913 42.3891 44.9845 46.3327 46.4054 46.8445 46.9250 47.5176 47.7057 47.7702 47.9776 48.0999 48.1589 48.2160 48.3107 48.3631 48.4605 48.5695 48.6256 48.7373 49.2083 49.2728 49.3251 49.5552 49.7212 50.0290 50.5937 51.1527 52.0652 52.2977 52.8581 53.1881 53.4942 53.9902 54.4340 56.8648 62.5296 65.7149 67.0733 67.3716 67.8116 68.0016 68.7447 69.3041 69.5325 70.9713 72.8419 73.6033 73.9107 74.3422 74.9230 75.4982 75.7822 78.5622 78.9448 83.5004 87.4706 88.8444 89.3056 270.6071 688.1243 689.7189 692.4679 694.5836 695.7157 695.9148 698.5087 890.1284 891.0875 898.7431 -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 -0.907754 0.505727 0.504580 0.476636 -0.892408 0.478946 -0.768870 0.518801 0.477027 0.481818 -0.908618 0.470065 -0.908125 0.463777 0.470912 -0.904412 0.480788 0.469773 -0.893462 0.469464 0.476346 0.685980 -0.428510 -0.407374 -0.411108 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 8.9078 0.4943 0.4954 0.5234 8.8924 0.5211 8.7689 0.4812 0.5230 0.5182 8.9086 0.5299 8.9081 0.5362 0.5291 8.9044 0.5192 0.5302 8.8935 0.5305 0.5237 4.3140 9.4285 9.4074 9.4111 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 -0.9078 0.5057 0.5046 0.4766 -0.8924 0.4789 -0.7689 0.5188 0.4770 0.4818 -0.9086 0.4701 -0.9081 0.4638 0.4709 -0.9044 0.4808 0.4698 -0.8935 0.4695 0.4763 0.6860 -0.4285 -0.4074 -0.4111 1.6809 0.7697 0.7722 0.8007 1.7099 0.7948 1.8739 0.7560 0.7572 0.7481 1.6583 0.7687 1.6457 0.7695 0.7999 1.6674 0.7921 0.7708 1.6644 0.7651 0.7879 3.6853 0.9775 0.9903 0.9822 1.6809 0.7697 0.7722 0.8007 1.7099 0.7948 1.8739 0.7560 0.7572 0.7481 1.6583 0.7687 1.6457 0.7695 0.7999 1.6674 0.7921 0.7708 1.6644 0.7651 0.7879 3.6853 0.9775 0.9903 0.9822 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5232 0.5385 0.5437 0.2450 0.2338 0.6169 0.1832 0.6233 0.7557 0.1363 0.1528 0.1685 0.2082 0.7386 0.8886 0.7566 0.7701 0.6621 0.6377 0.7545 0.7645 0.6956 0.8368 0.9586 0.9283 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009825525 -857.950632215099 21.46703 -18.86737 2.59966 2.74638 -3.45483 -0.70845 1.28054 -2.21204 -0.93150 2.85093 7.24650 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:.1196,1.7007,1.5606;.6652,.8847,1.9107;.4833,1.9467,.6268;2.1741,-.4501,1.838;2.3164,.0894,-1.4965;1.6717,-.6137,-1.7597;-2.1882,.7357,1.0619;-.8299,1.3517,1.4021;2.8956,.2119,-2.256;-2.5386,.3405,1.8692;1.3638,-.3107,2.3998;.78,-1.0465,2.181;3.4873,-.6534,.8507;3.6247,-1.6047,.7981;3.1273,-.4062,-.0283;.9341,2.2729,-.7721;1.4567,1.4919,-1.0793;.1257,2.2432,-1.2974;.5038,-1.7942,-2.1002;-.0211,-1.4145,-2.8125;-.0655,-1.7084,-1.3211;-2.128,-.212,-.0413;-1.094,-1.1725,.1601;-3.3274,-.914,-.1863;-1.8419,.5099,-1.2033; 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 801.2521736993 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 2.179e-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:.1196,1.7007,1.5606;.6652,.8847,1.9107;.4833,1.9467,.6268;2.1741,-.4501,1.838;2.3164,.0894,-1.4965;1.6717,-.6137,-1.7597;-2.1882,.7357,1.0619;-.8299,1.3517,1.4021;2.8956,.2119,-2.256;-2.5386,.3405,1.8692;1.3638,-.3107,2.3998;.78,-1.0465,2.181;3.4873,-.6534,.8507;3.6247,-1.6047,.7981;3.1273,-.4062,-.0283;.9341,2.2729,-.7721;1.4567,1.4919,-1.0793;.1257,2.2432,-1.2974;.5038,-1.7942,-2.1002;-.0211,-1.4145,-2.8125;-.0655,-1.7084,-1.3211;-2.128,-.212,-.0413;-1.094,-1.1725,.1601;-3.3274,-.914,-.1863;-1.8419,.5099,-1.2033; 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 1151.6553 GEPOL Surface-area 849.8050 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02636288 801.25217370 -1659.27853658 -2785.63709824 1126.35856166 -0.07593082 -1710.73407217 852.70770929 2.00623737 50.999999583587 50.999999583587 101.999999167174 -54.242207072975 -4.637670747050 -58.879877820025 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 -681.5299 -681.3638 -681.2972 -531.4059 -530.5820 -530.5434 -530.5117 -530.4760 -530.2306 -530.2076 -191.7946 -35.3668 -34.0815 -34.0319 -31.8854 -30.7876 -30.5790 -30.4098 -30.1520 -29.9296 -29.8833 -17.2074 -17.1113 -16.9985 -16.3682 -16.2785 -16.2206 -16.1600 -16.0230 -15.7426 -14.9883 -14.8430 -13.5212 -13.3432 -13.0193 -12.8631 -12.7485 -12.5481 -12.4850 -12.2772 -11.8992 -11.8408 -11.7551 -11.3113 -11.0361 -10.4717 -10.4422 -10.3507 -10.2692 -10.1067 -10.0638 2.8921 4.0822 4.2918 4.5105 5.0706 5.3162 6.6650 6.8692 7.2679 7.8811 8.0156 8.4431 8.6717 9.2884 9.5812 9.9962 10.2995 10.3861 12.7636 12.9093 13.7143 15.1463 20.5044 21.8209 22.5185 23.1586 23.3619 23.8126 24.0198 24.5038 24.8217 25.0566 25.8512 26.0149 26.2123 26.5895 26.8525 27.0682 27.6518 27.9219 28.2169 28.7893 29.2568 29.9967 30.1016 30.9867 31.2205 31.3453 31.5125 31.7469 31.8292 32.4169 32.4808 32.9668 33.0623 33.2210 33.5359 33.8823 34.0455 34.3089 34.7385 35.1419 35.6043 36.0280 36.6022 36.8541 37.5195 37.6690 37.7290 38.5991 38.9744 39.9883 41.0837 42.3878 44.9854 46.3510 46.4166 46.8499 46.9251 47.5278 47.7208 47.7782 47.9779 48.1019 48.1605 48.2190 48.3129 48.3675 48.4669 48.5741 48.6288 48.7387 49.2129 49.2755 49.3373 49.5625 49.7060 50.0650 50.6058 51.1468 52.0656 52.3081 52.8616 53.2100 53.5150 53.9997 54.4419 56.8903 62.5398 65.7321 67.1127 67.4058 67.8283 67.9935 68.7523 69.3157 69.5495 70.9987 72.8494 73.5903 73.8977 74.3493 74.9308 75.5066 75.7699 78.5723 78.9487 83.5144 87.4920 88.8567 89.3157 270.6181 688.1438 689.7205 692.5066 694.5986 695.7108 695.9250 698.5106 890.1296 891.1079 898.7691 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 -0.907898 0.505708 0.504812 0.476592 -0.892630 0.478849 -0.768681 0.519009 0.476971 0.481913 -0.908597 0.470016 -0.908264 0.463729 0.470869 -0.904429 0.480774 0.469836 -0.892955 0.469198 0.476429 0.685179 -0.428912 -0.406750 -0.410768 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 8.9079 0.4943 0.4952 0.5234 8.8926 0.5212 8.7687 0.4810 0.5230 0.5181 8.9086 0.5300 8.9083 0.5363 0.5291 8.9044 0.5192 0.5302 8.8930 0.5308 0.5236 4.3148 9.4289 9.4067 9.4108 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 -0.9079 0.5057 0.5048 0.4766 -0.8926 0.4788 -0.7687 0.5190 0.4770 0.4819 -0.9086 0.4700 -0.9083 0.4637 0.4709 -0.9044 0.4808 0.4698 -0.8930 0.4692 0.4764 0.6852 -0.4289 -0.4067 -0.4108 1.6806 0.7697 0.7720 0.8007 1.7094 0.7950 1.8743 0.7558 0.7573 0.7480 1.6583 0.7688 1.6454 0.7696 0.8000 1.6674 0.7922 0.7707 1.6651 0.7653 0.7878 3.6864 0.9768 0.9912 0.9826 1.6806 0.7697 0.7720 0.8007 1.7094 0.7950 1.8743 0.7558 0.7573 0.7480 1.6583 0.7688 1.6454 0.7696 0.8000 1.6674 0.7922 0.7707 1.6651 0.7653 0.7878 3.6864 0.9768 0.9912 0.9826 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5232 0.5382 0.5434 0.2449 0.2338 0.6172 0.1830 0.6227 0.7557 0.1365 0.1528 0.1693 0.2084 0.7386 0.8888 0.7566 0.7702 0.6620 0.6377 0.7544 0.7647 0.6951 0.8355 0.9596 0.9288 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009834335 -857.950634879696 21.40847 -18.82442 2.58406 2.72017 -3.42781 -0.70764 1.24321 -2.19147 -0.94826 2.84206 7.22395 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:.1196,1.7007,1.5606;.6652,.8847,1.9107;.4833,1.9467,.6268;2.1741,-.4501,1.838;2.3164,.0894,-1.4965;1.6717,-.6137,-1.7597;-2.1882,.7357,1.0619;-.8299,1.3517,1.4021;2.8956,.2119,-2.256;-2.5386,.3405,1.8692;1.3638,-.3107,2.3998;.78,-1.0465,2.181;3.4873,-.6534,.8507;3.6247,-1.6047,.7981;3.1273,-.4062,-.0283;.9341,2.2729,-.7721;1.4567,1.4919,-1.0793;.1257,2.2432,-1.2974;.5038,-1.7942,-2.1002;-.0211,-1.4145,-2.8125;-.0655,-1.7084,-1.3211;-2.128,-.212,-.0413;-1.094,-1.1725,.1601;-3.3274,-.914,-.1863;-1.8419,.5099,-1.2033; 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 801.2521736993 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 2.179e-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 0.026 sec Total time needed 0.038 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:.1196,1.7007,1.5606;.6652,.8847,1.9107;.4833,1.9467,.6268;2.1741,-.4501,1.838;2.3164,.0894,-1.4965;1.6717,-.6137,-1.7597;-2.1882,.7357,1.0619;-.8299,1.3517,1.4021;2.8956,.2119,-2.256;-2.5386,.3405,1.8692;1.3638,-.3107,2.3998;.78,-1.0465,2.181;3.4873,-.6534,.8507;3.6247,-1.6047,.7981;3.1273,-.4062,-.0283;.9341,2.2729,-.7721;1.4567,1.4919,-1.0793;.1257,2.2432,-1.2974;.5038,-1.7942,-2.1002;-.0211,-1.4145,-2.8125;-.0655,-1.7084,-1.3211;-2.128,-.212,-.0413;-1.094,-1.1725,.1601;-3.3274,-.914,-.1863;-1.8419,.5099,-1.2033; 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 1151.6553 GEPOL Surface-area 849.8050 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02637711 801.25217370 -1659.27855081 -2785.63747476 1126.35892396 -0.07593258 -1710.73479519 852.70841808 2.00623655 50.999999583903 50.999999583903 101.999999167807 -54.242232295845 -4.637671938811 -58.879904234656 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 -681.5252 -681.3630 -681.2966 -531.4035 -530.5823 -530.5427 -530.5114 -530.4935 -530.2305 -530.2039 -191.7913 -35.3655 -34.0801 -34.0309 -31.8847 -30.7891 -30.5788 -30.4135 -30.1526 -29.9296 -29.8818 -17.2063 -17.1107 -16.9979 -16.3691 -16.2785 -16.2204 -16.1634 -16.0228 -15.7419 -14.9872 -14.8422 -13.5206 -13.3441 -13.0183 -12.8635 -12.7479 -12.5484 -12.4845 -12.2784 -11.8997 -11.8400 -11.7545 -11.3104 -11.0348 -10.4713 -10.4422 -10.3529 -10.2719 -10.1066 -10.0625 2.8919 4.0822 4.2921 4.5097 5.0709 5.3163 6.6642 6.8691 7.2683 7.8813 8.0158 8.4432 8.6718 9.2884 9.5805 9.9964 10.3000 10.3865 12.7653 12.9112 13.7156 15.1479 20.5046 21.8211 22.5177 23.1586 23.3619 23.8127 24.0190 24.5045 24.8211 25.0567 25.8512 26.0149 26.2099 26.5893 26.8528 27.0683 27.6522 27.9221 28.2156 28.7893 29.2570 29.9971 30.1017 30.9870 31.2195 31.3451 31.5125 31.7455 31.8294 32.4172 32.4795 32.9669 33.0623 33.2211 33.5362 33.8817 34.0457 34.3091 34.7387 35.1420 35.6050 36.0281 36.6023 36.8546 37.5199 37.6696 37.7296 38.5996 38.9743 39.9889 41.0843 42.3876 44.9865 46.3519 46.4175 46.8504 46.9255 47.5273 47.7199 47.7772 47.9781 48.1021 48.1606 48.2189 48.3127 48.3669 48.4636 48.5739 48.6283 48.7385 49.2126 49.2757 49.3368 49.5625 49.7070 50.0647 50.6058 51.1474 52.0659 52.3086 52.8617 53.2102 53.5127 53.9999 54.4422 56.8911 62.5418 65.7335 67.1130 67.4040 67.8286 67.9943 68.7524 69.3157 69.5495 71.0003 72.8500 73.5875 73.8985 74.3488 74.9307 75.5061 75.7701 78.5726 78.9494 83.5160 87.4937 88.8580 89.3174 270.6211 688.1397 689.7210 692.4985 694.6004 695.7109 695.9239 698.5125 890.1325 891.1086 898.7709 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 -0.907867 0.505688 0.504791 0.476586 -0.892628 0.478890 -0.768649 0.519010 0.476977 0.481900 -0.908595 0.470014 -0.908268 0.463723 0.470866 -0.904428 0.480766 0.469840 -0.893234 0.469339 0.476503 0.685224 -0.428887 -0.406768 -0.410792 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 8.9079 0.4943 0.4952 0.5234 8.8926 0.5211 8.7686 0.4810 0.5230 0.5181 8.9086 0.5300 8.9083 0.5363 0.5291 8.9044 0.5192 0.5302 8.8932 0.5307 0.5235 4.3148 9.4289 9.4068 9.4108 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 -0.9079 0.5057 0.5048 0.4766 -0.8926 0.4789 -0.7686 0.5190 0.4770 0.4819 -0.9086 0.4700 -0.9083 0.4637 0.4709 -0.9044 0.4808 0.4698 -0.8932 0.4693 0.4765 0.6852 -0.4289 -0.4068 -0.4108 1.6806 0.7697 0.7720 0.8007 1.7094 0.7949 1.8743 0.7558 0.7573 0.7480 1.6583 0.7688 1.6454 0.7696 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