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:.0168,1.9211,.7909;.7798,1.7227,1.4227;.426,2.3883,-.0674;1.6245,.7601,3.0375;1.4221,.8916,-2.7356;1.8428,.2946,-2.1085;-.8966,-.3553,.1469;-.3816,1.0155,.5288;.4989,.5478,-2.8099;-1.7876,-.5325,.5157;1.9987,1.2981,2.3291;2.4434,.6653,1.76;-3.2994,-1.1389,1.2543;-3.3677,-1.9661,.7594;-2.9225,-1.412,2.1042;.981,3.0066,-1.2151;1.8309,3.3797,-.9571;1.1918,2.2486,-1.8284;-1.1332,-.0433,-2.646;-1.1179,-.1412,-1.6748;-1.1109,-.947,-2.974;.05,-1.435,.4337;.1569,-1.6674,1.8155;-.3406,-2.6277,-.1828;1.3017,-1.0419,-.0581; 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 799.4521548539 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 1.873e-02 Time for diagonalization 0.010 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 0.021 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:.0168,1.9211,.7909;.7798,1.7227,1.4227;.426,2.3883,-.0674;1.6245,.7601,3.0375;1.4221,.8916,-2.7356;1.8428,.2946,-2.1085;-.8966,-.3553,.1469;-.3816,1.0155,.5288;.4989,.5478,-2.8099;-1.7876,-.5325,.5157;1.9987,1.2981,2.3291;2.4434,.6653,1.76;-3.2994,-1.1389,1.2543;-3.3677,-1.9661,.7594;-2.9225,-1.412,2.1042;.981,3.0066,-1.2151;1.8309,3.3797,-.9571;1.1918,2.2486,-1.8284;-1.1332,-.0433,-2.646;-1.1179,-.1412,-1.6748;-1.1109,-.947,-2.974;.05,-1.435,.4337;.1569,-1.6674,1.8155;-.3406,-2.6277,-.1828;1.3017,-1.0419,-.0581; 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 1777 GEPOL Volume 1169.5938 GEPOL Surface-area 881.1550 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01764657 799.45215485 -1657.46980142 -2782.40316602 1124.93336460 -0.07867564 -1710.74315501 852.72550844 2.00620614 50.999992744450 50.999992744450 101.999985488900 -54.243156782392 -4.634602782387 -58.877759564780 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 -681.3057 -681.1871 -681.1513 -531.3922 -530.9592 -530.6253 -530.5927 -530.2285 -530.2196 -530.0894 -191.6190 -35.2305 -33.9547 -33.8409 -31.9210 -30.8789 -30.6146 -30.5227 -30.3157 -29.8782 -29.6305 -17.2250 -17.1365 -16.9876 -16.4839 -16.3593 -16.0728 -16.0210 -15.8911 -15.6196 -14.8539 -14.7501 -13.5816 -13.1092 -12.9015 -12.6652 -12.5960 -12.5249 -12.4648 -12.3777 -12.2128 -11.6729 -11.6012 -11.1421 -10.9712 -10.7409 -10.5420 -10.2637 -10.1175 -10.0619 -9.9363 2.9718 3.6304 3.8484 4.6281 5.2141 5.9950 6.0959 6.1495 7.0265 7.6268 7.9161 8.4415 8.6326 8.8751 9.2181 9.9333 10.3628 11.0216 12.6291 13.5143 13.7915 15.3201 20.8834 21.8552 22.7149 22.8147 23.2808 23.7504 24.0639 24.4685 24.9363 25.4375 25.9389 26.0596 26.2787 26.5915 26.9397 27.3546 27.4868 27.8220 28.0021 28.6273 29.1402 29.6793 30.1600 30.6814 31.0194 31.1225 31.4283 31.4985 31.6591 32.0299 32.2541 32.5696 32.9301 33.0019 33.4164 33.4801 33.8180 34.5969 34.9894 35.3959 35.7503 36.2027 36.6005 36.9004 37.3031 37.7872 38.0685 38.4022 39.0694 40.0477 41.0075 41.8787 45.3761 46.6090 46.7418 46.9407 47.0726 47.2950 47.5665 47.6756 47.8941 47.9345 47.9893 48.0948 48.3658 48.4543 48.4952 48.5487 48.6569 48.7538 49.0239 49.3680 49.4776 49.5332 49.5434 49.9606 50.4646 50.7909 52.0889 52.5522 53.3466 53.6585 54.1221 55.1836 56.1431 57.4351 62.7071 64.7734 64.9322 66.8592 67.4792 67.8200 68.7192 69.2183 69.2575 71.0261 72.3295 72.4178 73.2744 73.7391 74.2121 75.1982 75.4777 78.4349 79.6834 84.6954 87.7551 89.2702 89.3362 270.8844 688.1754 688.6069 689.7128 693.2485 695.4993 696.8039 698.6474 891.0785 891.4978 899.6495 -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 -0.911963 0.503681 0.508993 0.483425 -0.910651 0.457684 -0.816814 0.525051 0.462716 0.487009 -0.858525 0.482031 -0.866780 0.472441 0.472546 -0.903471 0.477815 0.478929 -0.906998 0.476065 0.462687 0.668383 -0.417949 -0.410432 -0.415873 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 0.4963 0.4910 0.5166 8.9107 0.5423 8.8168 0.4749 0.5373 0.5130 8.8585 0.5180 8.8668 0.5276 0.5275 8.9035 0.5222 0.5211 8.9070 0.5239 0.5373 4.3316 9.4179 9.4104 9.4159 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 0.5037 0.5090 0.4834 -0.9107 0.4577 -0.8168 0.5251 0.4627 0.4870 -0.8585 0.4820 -0.8668 0.4724 0.4725 -0.9035 0.4778 0.4789 -0.9070 0.4761 0.4627 0.6684 -0.4179 -0.4104 -0.4159 1.6735 0.7744 0.7636 0.7525 1.6424 0.7847 1.8421 0.7500 0.8120 0.7797 1.7212 0.7572 1.6891 0.7619 0.7624 1.6678 0.7572 0.7978 1.6454 0.7934 0.7709 3.7191 0.9767 0.9866 0.9783 1.6735 0.7744 0.7636 0.7525 1.6424 0.7847 1.8421 0.7500 0.8120 0.7797 1.7212 0.7572 1.6891 0.7619 0.7624 1.6678 0.7572 0.7978 1.6454 0.7934 0.7709 3.7191 0.9767 0.9866 0.9783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5734 0.4971 0.5304 0.1995 0.2645 0.7500 0.7611 0.6548 0.1872 0.2138 0.6370 0.1163 0.8133 0.1587 0.1372 0.7451 0.7611 0.7602 0.7563 0.6094 0.6716 0.7713 0.9382 0.9529 0.9097 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 9 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009829104 -857.946716113665 -1.49253 2.13742 0.64489 14.61773 -13.89557 0.72216 -3.92212 5.35916 1.43704 1.73276 4.40434 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:.0087,1.932,.7944;.7732,1.7254,1.4241;.4204,2.3976,-.0619;1.6222,.7491,3.036;1.4184,.8906,-2.7385;1.8461,.2967,-2.1123;-.8845,-.3545,.1423;-.391,1.026,.5252;.4971,.5454,-2.797;-1.7763,-.5365,.5111;1.9929,1.2904,2.329;2.4611,.6599,1.7688;-3.2805,-1.132,1.2436;-3.3792,-1.963,.7642;-2.9393,-1.4062,2.1034;.9783,3.0041,-1.2175;1.8298,3.3797,-.9649;1.1893,2.245,-1.8298;-1.1346,-.0421,-2.6415;-1.1292,-.1501,-1.6711;-1.1142,-.9434,-2.9781;.059,-1.4363,.4335;.1582,-1.6666,1.8165;-.334,-2.6316,-.1814;1.3154,-1.0482,-.0571; 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 799.3725971284 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 1.905e-02 Time for diagonalization 0.015 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 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.0087,1.932,.7944;.7732,1.7254,1.4241;.4204,2.3976,-.0619;1.6222,.7491,3.036;1.4184,.8906,-2.7385;1.8461,.2967,-2.1123;-.8845,-.3545,.1423;-.391,1.026,.5252;.4971,.5454,-2.797;-1.7763,-.5365,.5111;1.9929,1.2904,2.329;2.4611,.6599,1.7688;-3.2805,-1.132,1.2436;-3.3792,-1.963,.7642;-2.9393,-1.4062,2.1034;.9783,3.0041,-1.2175;1.8298,3.3797,-.9649;1.1893,2.245,-1.8298;-1.1346,-.0421,-2.6415;-1.1292,-.1501,-1.6711;-1.1142,-.9434,-2.9781;.059,-1.4363,.4335;.1582,-1.6666,1.8165;-.334,-2.6316,-.1814;1.3154,-1.0482,-.0571; 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 1775 GEPOL Volume 1169.8720 GEPOL Surface-area 882.0531 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01785154 799.37259713 -1657.39044867 -2782.35391515 1124.96346648 -0.07861080 -1710.72980037 852.71194883 2.00622239 50.999992205469 50.999992205469 101.999984410938 -54.241607848602 -4.634465678916 -58.876073527518 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 -681.3044 -681.1819 -681.1564 -531.4190 -530.9519 -530.6207 -530.5756 -530.2254 -530.2201 -530.0925 -191.6338 -35.2104 -33.9398 -33.8340 -31.9132 -30.8497 -30.6107 -30.5577 -30.3118 -29.8816 -29.6230 -17.2068 -17.1296 -16.9649 -16.4468 -16.3407 -16.1065 -16.0129 -15.8916 -15.6123 -14.8385 -14.7348 -13.6020 -13.1243 -12.8960 -12.6745 -12.5948 -12.5254 -12.4560 -12.3680 -12.2100 -11.6667 -11.5978 -11.1401 -10.9726 -10.7320 -10.5340 -10.2703 -10.1158 -10.0622 -9.9329 2.9742 3.6488 3.8507 4.6230 5.2043 5.9971 6.1081 6.1500 7.0131 7.6254 7.9429 8.4102 8.6154 8.8818 9.2587 9.8835 10.3539 10.9360 12.6178 13.4969 13.7426 15.2516 20.8861 21.8498 22.7268 22.8285 23.2847 23.7565 24.0462 24.4565 24.9282 25.4540 25.9295 26.0689 26.2837 26.5923 26.9442 27.3540 27.5369 27.8400 28.0260 28.6342 29.1881 29.7318 30.1819 30.7014 31.0145 31.1526 31.4159 31.5358 31.6554 32.0434 32.2655 32.5725 32.9048 32.9926 33.4178 33.4730 33.8157 34.5707 35.0052 35.3845 35.7478 36.1760 36.5725 36.8699 37.2904 37.7720 38.0203 38.3268 39.0732 40.0141 40.9856 41.8406 45.3475 46.5493 46.7147 46.9265 47.0406 47.3138 47.5850 47.6765 47.8987 47.9494 47.9936 48.1018 48.3435 48.4301 48.4782 48.5513 48.6566 48.7483 49.0120 49.3234 49.4562 49.4847 49.5259 49.9188 50.4149 50.7822 52.0922 52.5310 53.3407 53.6748 54.1264 55.1492 56.0811 57.4189 62.6773 64.7509 64.9880 66.8495 67.4812 67.8372 68.7291 69.2605 69.3181 70.9282 72.2355 72.5596 73.1717 73.7409 74.2994 75.1778 75.5245 78.2896 79.6124 84.6754 87.6811 89.2280 89.2500 270.8175 688.1564 688.5898 689.7408 693.2567 695.5668 696.8268 698.5676 891.0198 891.4405 899.5595 -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 -0.910980 0.504211 0.508958 0.483290 -0.910671 0.457634 -0.817335 0.524272 0.462765 0.488765 -0.858622 0.482265 -0.865791 0.472591 0.472586 -0.904042 0.477551 0.478663 -0.907193 0.476146 0.462578 0.670348 -0.418173 -0.412428 -0.417389 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 8.9110 0.4958 0.4910 0.5167 8.9107 0.5424 8.8173 0.4757 0.5372 0.5112 8.8586 0.5177 8.8658 0.5274 0.5274 8.9040 0.5224 0.5213 8.9072 0.5239 0.5374 4.3297 9.4182 9.4124 9.4174 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 -0.9110 0.5042 0.5090 0.4833 -0.9107 0.4576 -0.8173 0.5243 0.4628 0.4888 -0.8586 0.4823 -0.8658 0.4726 0.4726 -0.9040 0.4776 0.4787 -0.9072 0.4761 0.4626 0.6703 -0.4182 -0.4124 -0.4174 1.6757 0.7736 0.7638 0.7526 1.6423 0.7846 1.8425 0.7505 0.8122 0.7775 1.7209 0.7569 1.6910 0.7616 0.7621 1.6666 0.7574 0.7980 1.6452 0.7933 0.7710 3.7167 0.9765 0.9840 0.9766 1.6757 0.7736 0.7638 0.7526 1.6423 0.7846 1.8425 0.7505 0.8122 0.7775 1.7209 0.7569 1.6910 0.7616 0.7621 1.6666 0.7574 0.7980 1.6452 0.7933 0.7710 3.7167 0.9765 0.9840 0.9766 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.5736 0.4987 0.5311 0.1983 0.2632 0.7499 0.7615 0.6544 0.1876 0.2138 0.6341 0.1172 0.8153 0.1594 0.1380 0.7453 0.7612 0.7604 0.7566 0.6093 0.6710 0.7714 0.9378 0.9501 0.9087 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 9 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009818600 -857.947044192668 -1.58735 2.16690 0.57955 14.63190 -13.91585 0.71605 -3.90945 5.38304 1.47359 1.73784 4.41723 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:.0027,1.9385,.7995;.7726,1.7262,1.4222;.4104,2.3988,-.0596;1.6152,.7338,3.0323;1.4127,.8906,-2.7387;1.8469,.2972,-2.116;-.8728,-.3551,.1386;-.3961,1.0303,.5288;.4926,.5425,-2.788;-1.7644,-.545,.509;1.9861,1.2821,2.331;2.4698,.6576,1.775;-3.2651,-1.1183,1.2302;-3.3873,-1.9521,.7622;-2.9501,-1.3913,2.0988;.9732,3.004,-1.2184;1.8268,3.3788,-.9709;1.182,2.2448,-1.8315;-1.1392,-.0425,-2.6361;-1.1305,-.1576,-1.6661;-1.1182,-.9415,-2.9797;.0697,-1.4366,.4346;.1641,-1.6646,1.8184;-.3239,-2.6351,-.1784;1.3299,-1.0537,-.0564; 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 799.4958136509 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 1.918e-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 0.009 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:.0027,1.9385,.7995;.7726,1.7262,1.4222;.4104,2.3988,-.0596;1.6152,.7338,3.0323;1.4127,.8906,-2.7387;1.8469,.2972,-2.116;-.8728,-.3551,.1386;-.3961,1.0303,.5288;.4926,.5425,-2.788;-1.7644,-.545,.509;1.9861,1.2821,2.331;2.4698,.6576,1.775;-3.2651,-1.1183,1.2302;-3.3873,-1.9521,.7622;-2.9501,-1.3913,2.0988;.9732,3.004,-1.2184;1.8268,3.3788,-.9709;1.182,2.2448,-1.8315;-1.1392,-.0425,-2.6361;-1.1305,-.1576,-1.6661;-1.1182,-.9415,-2.9797;.0697,-1.4366,.4346;.1641,-1.6646,1.8184;-.3239,-2.6351,-.1784;1.3299,-1.0537,-.0564; 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 1775 GEPOL Volume 1169.7740 GEPOL Surface-area 882.3524 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01797379 799.49581365 -1657.51378744 -2782.65312448 1125.13933703 -0.07870988 -1710.71818984 852.70021605 2.00623637 50.999990808092 50.999990808092 101.999981616184 -54.240158197409 -4.634403201100 -58.874561398509 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 -681.2992 -681.1723 -681.1618 -531.4355 -530.9495 -530.6089 -530.5935 -530.2212 -530.2190 -530.0961 -191.6413 -35.1941 -33.9249 -33.8273 -31.9151 -30.8395 -30.6115 -30.5785 -30.3055 -29.8793 -29.6159 -17.1908 -17.1250 -16.9426 -16.4302 -16.3235 -16.1306 -16.0101 -15.8861 -15.6040 -14.8252 -14.7205 -13.6209 -13.1397 -12.8985 -12.6829 -12.5907 -12.5322 -12.4477 -12.3599 -12.2075 -11.6589 -11.5933 -11.1366 -10.9766 -10.7312 -10.5259 -10.2821 -10.1123 -10.0595 -9.9313 2.9753 3.6550 3.8514 4.6227 5.2006 5.9912 6.1154 6.1530 7.0038 7.6412 7.9609 8.3881 8.6053 8.9036 9.2801 9.8532 10.3441 10.8985 12.6107 13.4921 13.6998 15.2072 20.8849 21.8449 22.7301 22.8447 23.2768 23.7571 24.0359 24.4579 24.9382 25.4663 25.9179 26.0647 26.2887 26.5941 26.9526 27.3505 27.5518 27.8461 28.0482 28.6253 29.2369 29.7710 30.1967 30.7162 31.0174 31.1640 31.4196 31.5664 31.6604 32.0580 32.2790 32.5850 32.8703 32.9875 33.4239 33.4686 33.8226 34.5513 35.0298 35.3790 35.7659 36.1707 36.5598 36.8519 37.3064 37.7668 37.9936 38.2962 39.0725 39.9987 40.9654 41.8040 45.3231 46.5046 46.7033 46.9214 47.0303 47.3144 47.5978 47.6756 47.8996 47.9568 47.9986 48.1087 48.3222 48.4136 48.4723 48.5549 48.6506 48.7581 49.0006 49.2904 49.4274 49.4626 49.5113 49.8809 50.3654 50.7889 52.0905 52.5128 53.3310 53.6833 54.1348 55.1220 56.0622 57.4196 62.6694 64.7486 64.9877 66.8514 67.4636 67.8400 68.7460 69.2737 69.4437 70.8730 72.2021 72.5921 73.1135 73.7813 74.3360 75.2004 75.5416 78.2019 79.5266 84.6725 87.6216 89.1777 89.2229 270.7654 688.1464 688.5826 689.7740 693.2888 695.6108 696.8754 698.5413 890.9802 891.4071 899.5049 -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 -0.909851 0.504465 0.508703 0.483212 -0.910779 0.457622 -0.818060 0.523669 0.462686 0.490443 -0.858331 0.482300 -0.865335 0.473140 0.473130 -0.904507 0.477146 0.478453 -0.907706 0.476403 0.462385 0.671802 -0.418187 -0.414193 -0.418612 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 8.9099 0.4955 0.4913 0.5168 8.9108 0.5424 8.8181 0.4763 0.5373 0.5096 8.8583 0.5177 8.8653 0.5269 0.5269 8.9045 0.5229 0.5215 8.9077 0.5236 0.5376 4.3282 9.4182 9.4142 9.4186 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 -0.9099 0.5045 0.5087 0.4832 -0.9108 0.4576 -0.8181 0.5237 0.4627 0.4904 -0.8583 0.4823 -0.8653 0.4731 0.4731 -0.9045 0.4771 0.4785 -0.9077 0.4764 0.4624 0.6718 -0.4182 -0.4142 -0.4186 1.6779 0.7731 0.7643 0.7528 1.6421 0.7845 1.8427 0.7509 0.8124 0.7757 1.7212 0.7568 1.6926 0.7610 0.7614 1.6657 0.7578 0.7981 1.6446 0.7931 0.7712 3.7149 0.9767 0.9816 0.9753 1.6779 0.7731 0.7643 0.7528 1.6421 0.7845 1.8427 0.7509 0.8124 0.7757 1.7212 0.7568 1.6926 0.7610 0.7614 1.6657 0.7578 0.7981 1.6446 0.7931 0.7712 3.7149 0.9767 0.9816 0.9753 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5735 0.5009 0.5315 0.1980 0.2617 0.7498 0.7617 0.6540 0.1876 0.2141 0.6303 0.1183 0.8171 0.1600 0.1400 0.7455 0.7608 0.7600 0.7570 0.6096 0.6697 0.7716 0.9376 0.9477 0.9078 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 9 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009819922 -857.947161353629 -1.69356 2.21859 0.52503 14.63443 -13.93477 0.69966 -3.91801 5.41193 1.49392 1.73118 4.40030 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:-.0036,1.9404,.8059;.7656,1.7195,1.4277;.4067,2.4056,-.0469;1.6066,.7151,3.0261;1.4043,.8903,-2.7395;1.844,.297,-2.1205;-.8581,-.359,.1349;-.3952,1.0314,.5224;.4845,.5409,-2.782;-1.7493,-.5557,.508;1.9786,1.2733,2.3328;2.474,.6573,1.7779;-3.2462,-1.0963,1.2107;-3.3948,-1.9327,.7546;-2.9638,-1.3669,2.0917;.9631,3.0032,-1.2196;1.817,3.3824,-.9796;1.1735,2.2413,-1.8289;-1.145,-.045,-2.6283;-1.129,-.167,-1.6585;-1.1237,-.9412,-2.9792;.0844,-1.4386,.437;.1754,-1.6615,1.8216;-.3094,-2.641,-.1722;1.3473,-1.0611,-.055; 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 799.8986811612 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 1.928e-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 0.025 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:-.0036,1.9404,.8059;.7656,1.7195,1.4277;.4067,2.4056,-.0469;1.6066,.7151,3.0261;1.4043,.8903,-2.7395;1.844,.297,-2.1205;-.8581,-.359,.1349;-.3952,1.0314,.5224;.4845,.5409,-2.782;-1.7493,-.5557,.508;1.9786,1.2733,2.3328;2.474,.6573,1.7779;-3.2462,-1.0963,1.2107;-3.3948,-1.9327,.7546;-2.9638,-1.3669,2.0917;.9631,3.0032,-1.2196;1.817,3.3824,-.9796;1.1735,2.2413,-1.8289;-1.145,-.045,-2.6283;-1.129,-.167,-1.6585;-1.1237,-.9412,-2.9792;.0844,-1.4386,.437;.1754,-1.6615,1.8216;-.3094,-2.641,-.1722;1.3473,-1.0611,-.055; 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 1770 GEPOL Volume 1169.4555 GEPOL Surface-area 882.1151 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01812533 799.89868116 -1657.91680649 -2783.50755108 1125.59074459 -0.07896596 -1710.71169121 852.69356588 2.00624440 50.999977452845 50.999977452845 101.999954905689 -54.239357195488 -4.634519307333 -58.873876502822 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 -681.2925 -681.1664 -681.1609 -531.4474 -530.9508 -530.6232 -530.5950 -530.2194 -530.2101 -530.0902 -191.6428 -35.1812 -33.9124 -33.8207 -31.9221 -30.8401 -30.6219 -30.5849 -30.2974 -29.8736 -29.6038 -17.1840 -17.1183 -16.9232 -16.4260 -16.3052 -16.1458 -16.0094 -15.8820 -15.5982 -14.8144 -14.7080 -13.6382 -13.1583 -12.9041 -12.6925 -12.5856 -12.5383 -12.4398 -12.3509 -12.2019 -11.6518 -11.5876 -11.1322 -10.9804 -10.7333 -10.5157 -10.2935 -10.1095 -10.0534 -9.9244 2.9797 3.6575 3.8532 4.6263 5.1998 5.9875 6.1236 6.1558 6.9927 7.6668 7.9820 8.3738 8.5979 8.9495 9.3022 9.8466 10.3363 10.8693 12.6143 13.4952 13.6722 15.1793 20.8778 21.8391 22.7324 22.8609 23.2579 23.7611 24.0295 24.4544 24.9477 25.4881 25.9180 26.0545 26.2862 26.5998 26.9611 27.3616 27.5474 27.8381 28.0748 28.6204 29.2851 29.8195 30.2046 30.7203 31.0214 31.1646 31.4463 31.5987 31.6770 32.0726 32.2987 32.6017 32.8245 32.9682 33.4447 33.4732 33.8154 34.5293 35.0576 35.3739 35.7986 36.1741 36.5609 36.8395 37.3261 37.7628 37.9836 38.2595 39.0829 40.0025 40.9716 41.7976 45.3047 46.4785 46.7077 46.9191 47.0122 47.3127 47.6159 47.6754 47.9012 47.9687 48.0038 48.1146 48.3026 48.4094 48.4615 48.5588 48.6505 48.7677 48.9966 49.2671 49.4048 49.4525 49.5003 49.8381 50.3347 50.7811 52.0853 52.4939 53.3109 53.6930 54.1471 55.0756 56.0613 57.4584 62.6800 64.7606 64.9543 66.8637 67.4583 67.8565 68.7792 69.3129 69.5971 70.8413 72.1892 72.5604 73.0868 73.8486 74.3641 75.3358 75.5718 78.1701 79.4553 84.6846 87.5830 89.1471 89.2143 270.7378 688.1504 688.5844 689.8331 693.3357 695.6698 696.9581 698.5384 890.9542 891.3853 899.4710 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 -0.908820 0.504773 0.508358 0.483220 -0.910939 0.457606 -0.819280 0.523198 0.462628 0.492586 -0.858033 0.482368 -0.864718 0.473900 0.473906 -0.905011 0.476622 0.477961 -0.908440 0.476692 0.462155 0.672466 -0.417985 -0.415675 -0.419537 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 8.9088 0.4952 0.4916 0.5168 8.9109 0.5424 8.8193 0.4768 0.5374 0.5074 8.8580 0.5176 8.8647 0.5261 0.5261 8.9050 0.5234 0.5220 8.9084 0.5233 0.5378 4.3275 9.4180 9.4157 9.4195 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 -0.9088 0.5048 0.5084 0.4832 -0.9109 0.4576 -0.8193 0.5232 0.4626 0.4926 -0.8580 0.4824 -0.8647 0.4739 0.4739 -0.9050 0.4766 0.4780 -0.9084 0.4767 0.4622 0.6725 -0.4180 -0.4157 -0.4195 1.6798 0.7726 0.7651 0.7529 1.6417 0.7845 1.8420 0.7511 0.8126 0.7735 1.7218 0.7568 1.6949 0.7602 0.7606 1.6647 0.7582 0.7986 1.6437 0.7930 0.7714 3.7141 0.9770 0.9795 0.9744 1.6798 0.7726 0.7651 0.7529 1.6417 0.7845 1.8420 0.7511 0.8126 0.7735 1.7218 0.7568 1.6949 0.7602 0.7606 1.6647 0.7582 0.7986 1.6437 0.7930 0.7714 3.7141 0.9770 0.9795 0.9744 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5728 0.5036 0.5316 0.1983 0.2600 0.7495 0.7618 0.6534 0.1877 0.2143 0.6249 0.1198 0.8192 0.1607 0.1432 0.7455 0.7601 0.7595 0.7575 0.6099 0.6680 0.7718 0.9377 0.9457 0.9071 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 9 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009828699 -857.947219900589 -1.83763 2.29327 0.45564 14.65399 -13.96423 0.68976 -3.93750 5.45789 1.52039 1.73060 4.39882 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:-.0054,1.9368,.8106;.7676,1.7187,1.4289;.398,2.399,-.0451;1.5973,.7007,3.0205;1.3971,.8912,-2.739;1.8392,.2976,-2.1222;-.8473,-.3637,.1329;-.3923,1.0246,.5305;.4775,.5403,-2.7811;-1.7393,-.5631,.506;1.9739,1.2672,2.3362;2.4732,.6585,1.7783;-3.2355,-1.0756,1.1957;-3.3961,-1.9113,.7439;-2.9692,-1.3427,2.0824;.9541,3.0049,-1.2191;1.8086,3.3837,-.9815;1.1633,2.2435,-1.8292;-1.1488,-.0487,-2.6218;-1.125,-.1737,-1.6522;-1.1281,-.9432,-2.9766;.0959,-1.4412,.4389;.1858,-1.6599,1.824;-.2969,-2.6459,-.1672;1.3597,-1.0658,-.0528; 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 800.3482159916 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 1.921e-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 0.024 sec Total time needed 0.036 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:-.0054,1.9368,.8106;.7676,1.7187,1.4289;.398,2.399,-.0451;1.5973,.7007,3.0205;1.3971,.8912,-2.739;1.8392,.2976,-2.1222;-.8473,-.3637,.1329;-.3923,1.0246,.5305;.4775,.5403,-2.7811;-1.7393,-.5631,.506;1.9739,1.2672,2.3362;2.4732,.6585,1.7783;-3.2355,-1.0756,1.1957;-3.3961,-1.9113,.7439;-2.9692,-1.3427,2.0824;.9541,3.0049,-1.2191;1.8086,3.3837,-.9815;1.1633,2.2435,-1.8292;-1.1488,-.0487,-2.6218;-1.125,-.1737,-1.6522;-1.1281,-.9432,-2.9766;.0959,-1.4412,.4389;.1858,-1.6599,1.824;-.2969,-2.6459,-.1672;1.3597,-1.0658,-.0528; 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 1776 GEPOL Volume 1168.8507 GEPOL Surface-area 881.4091 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01827343 800.34821599 -1658.36648942 -2784.39916071 1126.03267128 -0.07907552 -1710.71605456 852.69778112 2.00623960 50.999973253621 50.999973253621 101.999946507241 -54.240133683233 -4.634770743874 -58.874904427107 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 -681.2889 -681.1674 -681.1545 -531.4486 -530.9521 -530.6335 -530.5831 -530.2140 -530.2010 -530.0840 -191.6389 -35.1790 -33.9089 -33.8186 -31.9313 -30.8461 -30.6406 -30.5839 -30.2924 -29.8672 -29.5961 -17.1860 -17.1190 -16.9180 -16.4330 -16.2964 -16.1757 -16.0110 -15.8790 -15.5985 -14.8119 -14.7052 -13.6421 -13.1666 -12.9082 -12.6967 -12.5822 -12.5435 -12.4360 -12.3460 -12.1971 -11.6485 -11.5851 -11.1298 -10.9805 -10.7365 -10.5106 -10.2988 -10.1038 -10.0466 -9.9218 2.9838 3.6630 3.8570 4.6308 5.2030 5.9890 6.1335 6.1725 6.9877 7.6924 7.9885 8.3776 8.5987 8.9872 9.3138 9.8564 10.3355 10.8807 12.6201 13.5074 13.6703 15.1814 20.8785 21.8354 22.7320 22.8747 23.2624 23.7600 24.0293 24.4646 24.9627 25.4948 25.9113 26.0523 26.2849 26.6036 26.9680 27.3582 27.5257 27.8286 28.0784 28.6159 29.3023 29.8554 30.1998 30.7146 31.0342 31.1738 31.4763 31.6236 31.7008 32.0833 32.3099 32.6162 32.7956 32.9669 33.4344 33.4888 33.8256 34.5215 35.0710 35.3726 35.8347 36.1950 36.5635 36.8381 37.3768 37.7706 37.9943 38.2981 39.0841 40.0153 40.9806 41.7883 45.3052 46.4841 46.7066 46.9199 47.0178 47.3043 47.6231 47.6788 47.9043 47.9715 48.0049 48.1221 48.2825 48.4092 48.4677 48.5623 48.6487 48.7789 48.9951 49.2642 49.4095 49.4475 49.5004 49.8294 50.3242 50.7978 52.0833 52.4868 53.2973 53.6938 54.1413 55.0510 56.0614 57.4874 62.7015 64.7681 64.9587 66.8853 67.4686 67.8588 68.8040 69.3165 69.6847 70.8560 72.2019 72.5827 73.1114 73.9190 74.3935 75.4655 75.5771 78.1952 79.4223 84.7161 87.5820 89.1578 89.2214 270.7409 688.1676 688.6090 689.8796 693.3685 695.6821 697.0190 698.5718 890.9543 891.3920 899.4818 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 -0.908356 0.504810 0.507988 0.483274 -0.911172 0.457514 -0.820182 0.523108 0.462558 0.493814 -0.857858 0.482465 -0.864280 0.474450 0.474462 -0.905204 0.476260 0.477713 -0.909053 0.476911 0.461969 0.672201 -0.417798 -0.416054 -0.419541 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 8.9084 0.4952 0.4920 0.5167 8.9112 0.5425 8.8202 0.4769 0.5374 0.5062 8.8579 0.5175 8.8643 0.5255 0.5255 8.9052 0.5237 0.5223 8.9091 0.5231 0.5380 4.3278 9.4178 9.4161 9.4195 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 -0.9084 0.5048 0.5080 0.4833 -0.9112 0.4575 -0.8202 0.5231 0.4626 0.4938 -0.8579 0.4825 -0.8643 0.4745 0.4745 -0.9052 0.4763 0.4777 -0.9091 0.4769 0.4620 0.6722 -0.4178 -0.4161 -0.4195 1.6804 0.7725 0.7659 0.7530 1.6413 0.7846 1.8413 0.7512 0.8127 0.7724 1.7222 0.7567 1.6964 0.7596 0.7600 1.6643 0.7585 0.7988 1.6430 0.7930 0.7715 3.7145 0.9773 0.9789 0.9745 1.6804 0.7725 0.7659 0.7530 1.6413 0.7846 1.8413 0.7512 0.8127 0.7724 1.7222 0.7567 1.6964 0.7596 0.7600 1.6643 0.7585 0.7988 1.6430 0.7930 0.7715 3.7145 0.9773 0.9789 0.9745 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.5723 0.5055 0.5309 0.1989 0.2588 0.7492 0.7619 0.6530 0.1873 0.2153 0.6210 0.1211 0.8199 0.1612 0.1459 0.7453 0.7596 0.7590 0.7579 0.6105 0.6666 0.7720 0.9377 0.9453 0.9074 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 9 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009842026 -857.947258899198 -1.95153 2.35733 0.40580 14.67344 -13.99367 0.67977 -3.96608 5.49081 1.52473 1.71801 4.36684 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:-.0069,1.9263,.8158;.7671,1.7126,1.4351;.391,2.3941,-.0366;1.5866,.6807,3.0132;1.3852,.8932,-2.7385;1.8303,.3004,-2.1236;-.8314,-.374,.1308;-.3839,1.0111,.5321;.4663,.539,-2.7821;-1.7257,-.571,.5028;1.9679,1.2605,2.3424;2.4734,.6638,1.7782;-3.2227,-1.0425,1.1733;-3.401,-1.8773,.7268;-2.9767,-1.3042,2.067;.9386,3.0084,-1.218;1.7927,3.3897,-.9843;1.1475,2.2472,-1.8279;-1.1544,-.056,-2.6128;-1.1163,-.1836,-1.6434;-1.1345,-.9487,-2.9712;.113,-1.4481,.4422;.2033,-1.6596,1.828;-.2784,-2.6558,-.1581;1.3761,-1.074,-.05; 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 800.9378870839 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 1.911e-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 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:-.0069,1.9263,.8158;.7671,1.7126,1.4351;.391,2.3941,-.0366;1.5866,.6807,3.0132;1.3852,.8932,-2.7385;1.8303,.3004,-2.1236;-.8314,-.374,.1308;-.3839,1.0111,.5321;.4663,.539,-2.7821;-1.7257,-.571,.5028;1.9679,1.2605,2.3424;2.4734,.6638,1.7782;-3.2227,-1.0425,1.1733;-3.401,-1.8773,.7268;-2.9767,-1.3042,2.067;.9386,3.0084,-1.218;1.7927,3.3897,-.9843;1.1475,2.2472,-1.8279;-1.1544,-.056,-2.6128;-1.1163,-.1836,-1.6434;-1.1345,-.9487,-2.9712;.113,-1.4481,.4422;.2033,-1.6596,1.828;-.2784,-2.6558,-.1581;1.3761,-1.074,-.05; 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 1778 GEPOL Volume 1168.0879 GEPOL Surface-area 880.5226 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01843368 800.93788708 -1658.95632076 -2785.57287447 1126.61655371 -0.07932995 -1710.72675194 852.70831826 2.00622735 50.999962208076 50.999962208076 101.999924416153 -54.241679071801 -4.635178136259 -58.876857208059 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 -681.2855 -681.1649 -681.1506 -531.4449 -530.9594 -530.6518 -530.5702 -530.2068 -530.1914 -530.0713 -191.6303 -35.1814 -33.9088 -33.8185 -31.9393 -30.8532 -30.6638 -30.5771 -30.2865 -29.8575 -29.5847 -17.1918 -17.1244 -16.9213 -16.4433 -16.2869 -16.2117 -16.0147 -15.8743 -15.6040 -14.8123 -14.7070 -13.6401 -13.1732 -12.9119 -12.7000 -12.5788 -12.5465 -12.4322 -12.3393 -12.1905 -11.6468 -11.5838 -11.1274 -10.9788 -10.7405 -10.5030 -10.3027 -10.0968 -10.0379 -9.9165 2.9892 3.6665 3.8605 4.6359 5.2081 5.9858 6.1389 6.2031 6.9788 7.7257 7.9925 8.3871 8.5958 9.0371 9.3304 9.8879 10.3374 10.8951 12.6335 13.5258 13.6889 15.1989 20.8794 21.8377 22.7278 22.8906 23.2681 23.7583 24.0338 24.4712 24.9743 25.5075 25.9029 26.0503 26.2728 26.6115 26.9698 27.3572 27.4849 27.8102 28.0788 28.6138 29.3088 29.9091 30.1908 30.6966 31.0552 31.1833 31.5111 31.6457 31.7474 32.0925 32.3232 32.6322 32.7553 32.9565 33.4215 33.5153 33.8274 34.5064 35.0796 35.3700 35.8853 36.2211 36.5749 36.8395 37.4359 37.7754 38.0141 38.3401 39.0905 40.0421 41.0205 41.7906 45.3158 46.5089 46.7181 46.9251 47.0227 47.2959 47.6277 47.6871 47.9099 47.9741 48.0123 48.1291 48.2604 48.4161 48.4724 48.5668 48.6525 48.7939 49.0022 49.2680 49.4278 49.4464 49.5064 49.8263 50.3354 50.8039 52.0727 52.4751 53.2704 53.6986 54.1273 55.0112 56.0693 57.5386 62.7329 64.7651 64.9534 66.9203 67.5033 67.8663 68.8347 69.3283 69.7582 70.8830 72.2039 72.5859 73.1660 74.0213 74.4175 75.5465 75.7432 78.2754 79.4159 84.7609 87.6034 89.1919 89.2412 270.7687 688.1910 688.6438 689.9412 693.4110 695.6970 697.0918 698.6241 890.9638 891.4110 899.5109 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 -0.908345 0.504927 0.507563 0.483415 -0.911509 0.457358 -0.821526 0.523216 0.462453 0.495351 -0.857698 0.482675 -0.863881 0.475230 0.475241 -0.905452 0.475828 0.477249 -0.909969 0.477167 0.461747 0.671492 -0.417635 -0.415805 -0.419091 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 8.9083 0.4951 0.4924 0.5166 8.9115 0.5426 8.8215 0.4768 0.5375 0.5046 8.8577 0.5173 8.8639 0.5248 0.5248 8.9055 0.5242 0.5228 8.9100 0.5228 0.5383 4.3285 9.4176 9.4158 9.4191 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 -0.9083 0.5049 0.5076 0.4834 -0.9115 0.4574 -0.8215 0.5232 0.4625 0.4954 -0.8577 0.4827 -0.8639 0.4752 0.4752 -0.9055 0.4758 0.4772 -0.9100 0.4772 0.4617 0.6715 -0.4176 -0.4158 -0.4191 1.6801 0.7723 0.7669 0.7532 1.6406 0.7847 1.8399 0.7511 0.8128 0.7710 1.7229 0.7565 1.6982 0.7589 0.7592 1.6638 0.7589 0.7993 1.6419 0.7930 0.7717 3.7153 0.9774 0.9792 0.9750 1.6801 0.7723 0.7669 0.7532 1.6406 0.7847 1.8399 0.7511 0.8128 0.7710 1.7229 0.7565 1.6982 0.7589 0.7592 1.6638 0.7589 0.7993 1.6419 0.7930 0.7717 3.7153 0.9774 0.9792 0.9750 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5712 0.5082 0.5292 0.1999 0.2571 0.7487 0.7621 0.6526 0.1867 0.2168 0.6156 0.1228 0.8202 0.1618 0.1496 0.7451 0.7588 0.7583 0.7583 0.6116 0.6647 0.7722 0.9375 0.9458 0.9083 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 9 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009859183 -857.947281646324 -2.11423 2.45830 0.34406 14.73173 -14.05288 0.67885 -4.01275 5.53997 1.52723 1.70635 4.33720 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:-.0057,1.9165,.8172;.7684,1.7085,1.4386;.3875,2.3901,-.0327;1.5846,.6732,3.0109;1.3783,.8963,-2.7389;1.8239,.305,-2.1228;-.8224,-.382,.1301;-.3774,.9995,.5316;.46,.5401,-2.7839;-1.7197,-.5726,.4991;1.9673,1.2589,2.3466;2.4753,.668,1.7785;-3.221,-1.0222,1.162;-3.4066,-1.8561,.7169;-2.9832,-1.2818,2.0586;.9289,3.0119,-1.2166;1.7818,3.3956,-.9831;1.1389,2.2517,-1.8268;-1.1561,-.0627,-2.6089;-1.1121,-.1905,-1.6397;-1.1368,-.9552,-2.9677;.1226,-1.4547,.4439;.2141,-1.6622,1.8303;-.268,-2.6634,-.1527;1.3841,-1.0793,-.0489; 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 801.0474499525 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 1.907e-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:-.0057,1.9165,.8172;.7684,1.7085,1.4386;.3875,2.3901,-.0327;1.5846,.6732,3.0109;1.3783,.8963,-2.7389;1.8239,.305,-2.1228;-.8224,-.382,.1301;-.3774,.9995,.5316;.46,.5401,-2.7839;-1.7197,-.5726,.4991;1.9673,1.2589,2.3466;2.4753,.668,1.7785;-3.221,-1.0222,1.162;-3.4066,-1.8561,.7169;-2.9832,-1.2818,2.0586;.9289,3.0119,-1.2166;1.7818,3.3956,-.9831;1.1389,2.2517,-1.8268;-1.1561,-.0627,-2.6089;-1.1121,-.1905,-1.6397;-1.1368,-.9552,-2.9677;.1226,-1.4547,.4439;.2141,-1.6622,1.8303;-.268,-2.6634,-.1527;1.3841,-1.0793,-.0489; 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 1779 GEPOL Volume 1167.8202 GEPOL Surface-area 880.3415 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01845344 801.04744995 -1659.06590340 -2785.78453058 1126.71862719 -0.07950221 -1710.73451521 852.71606177 2.00621824 50.999958169374 50.999958169374 101.999916338747 -54.242735091242 -4.635364173931 -58.878099265173 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 -681.2874 -681.1608 -681.1549 -531.4445 -530.9649 -530.6574 -530.5615 -530.2002 -530.1846 -530.0651 -191.6263 -35.1868 -33.9137 -33.8204 -31.9396 -30.8587 -30.6685 -30.5726 -30.2845 -29.8526 -29.5799 -17.1961 -17.1326 -16.9312 -16.4516 -16.2846 -16.2238 -16.0150 -15.8712 -15.6106 -14.8155 -14.7126 -13.6319 -13.1695 -12.9130 -12.6992 -12.5792 -12.5455 -12.4321 -12.3369 -12.1874 -11.6487 -11.5859 -11.1277 -10.9759 -10.7430 -10.4996 -10.3014 -10.0926 -10.0333 -9.9156 2.9915 3.6660 3.8625 4.6369 5.2105 5.9845 6.1414 6.2194 6.9728 7.7367 7.9872 8.3920 8.5903 9.0513 9.3372 9.9057 10.3388 10.9002 12.6389 13.5321 13.7140 15.2141 20.8864 21.8467 22.7236 22.8935 23.2747 23.7581 24.0388 24.4731 24.9755 25.5099 25.8974 26.0522 26.2689 26.6159 26.9673 27.3540 27.4656 27.8011 28.0722 28.6204 29.2945 29.9389 30.1865 30.6873 31.0662 31.1956 31.5171 31.6525 31.7655 32.0890 32.3252 32.6361 32.7366 32.9522 33.4110 33.5270 33.8273 34.4934 35.0755 35.3666 35.9010 36.2315 36.5781 36.8396 37.4625 37.7762 38.0237 38.3678 39.0911 40.0553 41.0509 41.7924 45.3294 46.5256 46.7262 46.9282 47.0282 47.2912 47.6274 47.6942 47.9135 47.9744 48.0172 48.1324 48.2560 48.4202 48.4765 48.5711 48.6542 48.7964 49.0067 49.2697 49.4360 49.4520 49.5195 49.8362 50.3561 50.8071 52.0642 52.4660 53.2518 53.6984 54.1217 54.9893 56.0601 57.5581 62.7419 64.7617 64.9488 66.9340 67.5336 67.8626 68.8441 69.3276 69.7335 70.8956 72.2122 72.5826 73.2038 74.0660 74.4268 75.5343 75.8514 78.3255 79.4430 84.7787 87.6241 89.2172 89.2525 270.7917 688.1995 688.6591 689.9624 693.4213 695.6942 697.1025 698.6478 890.9661 891.4264 899.5286 -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 -0.908985 0.505005 0.507426 0.483473 -0.911648 0.457202 -0.821965 0.523476 0.462375 0.495692 -0.857683 0.482811 -0.863870 0.475459 0.475486 -0.905312 0.475639 0.476972 -0.910179 0.477157 0.461648 0.671234 -0.417799 -0.415043 -0.418573 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 8.9090 0.4950 0.4926 0.5165 8.9116 0.5428 8.8220 0.4765 0.5376 0.5043 8.8577 0.5172 8.8639 0.5245 0.5245 8.9053 0.5244 0.5230 8.9102 0.5228 0.5384 4.3288 9.4178 9.4150 9.4186 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 -0.9090 0.5050 0.5074 0.4835 -0.9116 0.4572 -0.8220 0.5235 0.4624 0.4957 -0.8577 0.4828 -0.8639 0.4755 0.4755 -0.9053 0.4756 0.4770 -0.9102 0.4772 0.4616 0.6712 -0.4178 -0.4150 -0.4186 1.6789 0.7722 0.7674 0.7532 1.6403 0.7848 1.8391 0.7507 0.8129 0.7707 1.7231 0.7563 1.6985 0.7587 0.7590 1.6640 0.7591 0.7996 1.6417 0.7931 0.7718 3.7155 0.9771 0.9802 0.9755 1.6789 0.7722 0.7674 0.7532 1.6403 0.7848 1.8391 0.7507 0.8129 0.7707 1.7231 0.7563 1.6985 0.7587 0.7590 1.6640 0.7591 0.7996 1.6417 0.7931 0.7718 3.7155 0.9771 0.9802 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 0.5706 0.5091 0.5276 0.2004 0.2565 0.7485 0.7622 0.6526 0.1862 0.2180 0.6139 0.1234 0.8195 0.1619 0.1508 0.7450 0.7586 0.7581 0.7585 0.6123 0.6642 0.7723 0.9371 0.9469 0.9091 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 9 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009863018 -857.947286386786 -2.20481 2.51924 0.31444 14.78788 -14.10056 0.68732 -4.03799 5.56199 1.52400 1.70113 4.32394 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:-.0057,1.9165,.8172;.7684,1.7085,1.4386;.3875,2.3901,-.0327;1.5846,.6732,3.0109;1.3783,.8963,-2.7389;1.8239,.305,-2.1228;-.8224,-.382,.1301;-.3774,.9995,.5316;.46,.5401,-2.7839;-1.7197,-.5726,.4991;1.9673,1.2589,2.3466;2.4753,.668,1.7785;-3.221,-1.0222,1.162;-3.4066,-1.8561,.7169;-2.9832,-1.2818,2.0586;.9289,3.0119,-1.2166;1.7818,3.3956,-.9831;1.1389,2.2517,-1.8268;-1.1561,-.0627,-2.6089;-1.1121,-.1905,-1.6397;-1.1368,-.9552,-2.9677;.1226,-1.4547,.4439;.2141,-1.6622,1.8303;-.268,-2.6634,-.1527;1.3841,-1.0793,-.0489; 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 801.0474499525 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 1.907e-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 0.025 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:-.0057,1.9165,.8172;.7684,1.7085,1.4386;.3875,2.3901,-.0327;1.5846,.6732,3.0109;1.3783,.8963,-2.7389;1.8239,.305,-2.1228;-.8224,-.382,.1301;-.3774,.9995,.5316;.46,.5401,-2.7839;-1.7197,-.5726,.4991;1.9673,1.2589,2.3466;2.4753,.668,1.7785;-3.221,-1.0222,1.162;-3.4066,-1.8561,.7169;-2.9832,-1.2818,2.0586;.9289,3.0119,-1.2166;1.7818,3.3956,-.9831;1.1389,2.2517,-1.8268;-1.1561,-.0627,-2.6089;-1.1121,-.1905,-1.6397;-1.1368,-.9552,-2.9677;.1226,-1.4547,.4439;.2141,-1.6622,1.8303;-.268,-2.6634,-.1527;1.3841,-1.0793,-.0489; 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 1779 GEPOL Volume 1167.8202 GEPOL Surface-area 880.3415 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -858.01844480 801.04744995 -1659.06589475 -2785.78418392 1126.71828916 -0.07950346 -1710.73385311 852.71540831 2.00621900 50.999958169788 50.999958169788 101.999916339576 -54.242719714222 -4.635364261064 -58.878083975286 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 -681.2864 -681.1613 -681.1531 -531.4394 -530.9624 -530.6589 -530.5637 -530.2017 -530.1860 -530.0659 -191.6272 -35.1868 -33.9136 -33.8206 -31.9375 -30.8580 -30.6698 -30.5725 -30.2847 -29.8528 -29.5807 -17.1942 -17.1314 -16.9315 -16.4511 -16.2845 -16.2251 -16.0151 -15.8714 -15.6110 -14.8157 -14.7129 -13.6313 -13.1695 -12.9126 -12.6991 -12.5793 -12.5451 -12.4323 -12.3372 -12.1876 -11.6486 -11.5860 -11.1277 -10.9759 -10.7421 -10.4994 -10.3019 -10.0929 -10.0336 -9.9157 2.9917 3.6657 3.8625 4.6370 5.2105 5.9846 6.1412 6.2196 6.9729 7.7370 7.9871 8.3918 8.5901 9.0513 9.3371 9.9064 10.3397 10.9001 12.6384 13.5316 13.7135 15.2139 20.8870 21.8473 22.7235 22.8945 23.2741 23.7581 24.0392 24.4734 24.9756 25.5100 25.8971 26.0515 26.2693 26.6158 26.9673 27.3540 27.4650 27.8010 28.0723 28.6204 29.2949 29.9389 30.1865 30.6878 31.0660 31.1952 31.5167 31.6524 31.7650 32.0890 32.3252 32.6360 32.7363 32.9522 33.4108 33.5270 33.8272 34.4934 35.0753 35.3665 35.9010 36.2315 36.5783 36.8394 37.4629 37.7760 38.0236 38.3681 39.0911 40.0551 41.0506 41.7925 45.3295 46.5260 46.7264 46.9291 47.0293 47.2916 47.6268 47.6941 47.9137 47.9746 48.0172 48.1324 48.2553 48.4203 48.4763 48.5710 48.6542 48.7963 49.0066 49.2692 49.4359 49.4517 49.5196 49.8369 50.3563 50.8070 52.0642 52.4665 53.2519 53.6986 54.1211 54.9892 56.0600 57.5579 62.7411 64.7622 64.9478 66.9335 67.5332 67.8624 68.8440 69.3276 69.7326 70.8952 72.2127 72.5817 73.2048 74.0660 74.4267 75.5344 75.8509 78.3270 79.4443 84.7783 87.6238 89.2167 89.2523 270.7908 688.2004 688.6579 689.9623 693.4207 695.6933 697.1024 698.6503 890.9662 891.4274 899.5291 -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 -0.908932 0.504982 0.507395 0.483460 -0.911678 0.457203 -0.822002 0.523472 0.462387 0.495695 -0.857654 0.482814 -0.863892 0.475492 0.475521 -0.905356 0.475646 0.476968 -0.910217 0.477174 0.461651 0.671226 -0.417804 -0.415004 -0.418547 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 8.9089 0.4950 0.4926 0.5165 8.9117 0.5428 8.8220 0.4765 0.5376 0.5043 8.8577 0.5172 8.8639 0.5245 0.5245 8.9054 0.5244 0.5230 8.9102 0.5228 0.5383 4.3288 9.4178 9.4150 9.4185 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 -0.9089 0.5050 0.5074 0.4835 -0.9117 0.4572 -0.8220 0.5235 0.4624 0.4957 -0.8577 0.4828 -0.8639 0.4755 0.4755 -0.9054 0.4756 0.4770 -0.9102 0.4772 0.4617 0.6712 -0.4178 -0.4150 -0.4185 1.6789 0.7722 0.7674 0.7532 1.6402 0.7848 1.8391 0.7507 0.8129 0.7708 1.7231 0.7563 1.6985 0.7586 0.7590 1.6639 0.7591 0.7996 1.6416 0.7931 0.7718 3.7155 0.9771 0.9802 0.9755 1.6789 0.7722 0.7674 0.7532 1.6402 0.7848 1.8391 0.7507 0.8129 0.7708 1.7231 0.7563 1.6985 0.7586 0.7590 1.6639 0.7591 0.7996 1.6416 0.7931 0.7718 3.7155 0.9771 0.9802 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 0.5706 0.5093 0.5275 0.2004 0.2564 0.7485 0.7622 0.6526 0.1862 0.2181 0.6138 0.1234 0.8194 0.1619 0.1509 0.7450 0.7586 0.7581 0.7584 0.6124 0.6641 0.7723 0.9371 0.9470 0.9091 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 9 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009863018 -857.947277746128 -2.20481 2.51923 0.31442 14.78788 -14.10092 0.68696 -4.03799 5.56232 1.52432 1.70128 4.32430