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:1.0983,1.7635,-.9152;1.5085,1.7916,.0288;1.6811,1.1369,-1.5132;2.0128,.83,1.6759;-.2794,2.6202,2.6559;-.929,1.9819,2.339;-1.1053,.5249,-.6032;.1976,1.3017,-.7995;-.2052,2.4331,3.5976;-1.8668,1.0023,-.9484;1.9748,1.7701,1.465;1.1772,2.0976,1.9518;-.9221,-2.7789,-2.2731;-1.478,-2.3613,-1.6045;-.9784,-3.7161,-2.0704;2.4143,.196,-2.3526;3.3491,.2745,-2.1297;2.1295,-.6857,-1.993;1.5401,-2.0708,-1.2562;.6937,-2.329,-1.6782;1.2745,-1.747,-.3888;-1.4233,-.3199,.5297;-2.2672,-1.3812,.1439;-.228,-.8501,1.036;-2.0784,.3916,1.5577; 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 792.0907573532 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 0.009 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:1.0983,1.7635,-.9152;1.5085,1.7916,.0288;1.6811,1.1369,-1.5132;2.0128,.83,1.6759;-.2794,2.6202,2.6559;-.929,1.9819,2.339;-1.1053,.5249,-.6032;.1976,1.3017,-.7995;-.2052,2.4331,3.5976;-1.8668,1.0023,-.9484;1.9748,1.7701,1.465;1.1772,2.0976,1.9518;-.9221,-2.7789,-2.2731;-1.478,-2.3613,-1.6045;-.9784,-3.7161,-2.0704;2.4143,.196,-2.3526;3.3491,.2745,-2.1297;2.1295,-.6857,-1.993;1.5401,-2.0708,-1.2562;.6937,-2.329,-1.6782;1.2745,-1.747,-.3888;-1.4233,-.3199,.5297;-2.2672,-1.3812,.1439;-.228,-.8501,1.036;-2.0784,.3916,1.5577; 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 1158.4160 GEPOL Surface-area 858.5771 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01960686 792.09075735 -1650.11036421 -2767.71364337 1117.60327916 -0.07275518 -1710.74174870 852.72214184 2.00621242 51.000043912297 51.000043912297 102.000087824593 -54.242866518402 -4.633190626813 -58.876057145215 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 -681.4916 -681.4746 -681.4138 -531.4102 -530.5652 -530.5597 -530.5379 -530.4427 -530.1871 -530.1818 -191.8321 -35.4124 -34.1339 -34.0574 -31.9140 -30.7176 -30.6016 -30.4293 -30.2229 -29.9595 -29.8865 -17.2899 -17.1636 -17.0017 -16.2882 -16.2651 -16.2276 -16.1249 -15.9351 -15.7083 -15.0444 -14.9112 -13.6384 -13.0968 -13.0009 -12.7577 -12.7326 -12.5641 -12.5028 -12.3502 -12.1695 -11.8374 -11.7561 -11.3571 -11.0288 -10.5442 -10.4042 -10.3441 -10.2571 -10.1037 -10.0471 2.8966 3.6876 4.2689 4.6548 4.8828 5.6073 6.2333 6.3920 6.7730 7.6014 7.9306 8.3978 8.7277 9.2313 9.5964 9.9864 10.3523 11.2735 12.7687 13.5725 13.9916 15.2647 20.8323 21.6772 22.7266 22.9117 23.6890 23.8718 24.2080 24.4020 25.0643 25.2686 25.7177 25.9700 26.3578 26.6265 26.9215 27.1524 27.3013 27.6467 28.3115 28.4000 28.8837 29.1488 30.1119 30.6975 30.7684 31.0699 31.1780 31.5999 31.7869 32.0008 32.2564 32.3992 32.5217 33.0197 33.1362 33.6841 33.8894 34.2056 34.4264 35.1335 35.4398 35.8345 36.4792 36.8594 37.2318 37.6616 38.0370 39.1450 40.6174 41.4853 41.7768 42.7892 44.8975 46.2806 46.6805 46.8307 47.0854 47.7681 47.8096 47.8987 47.9573 48.0358 48.1223 48.1907 48.3117 48.4266 48.5378 48.6680 48.7411 48.8686 49.2242 49.2420 49.3694 49.4974 49.8105 49.9826 50.4900 51.1698 51.7823 51.9970 52.8746 53.2616 53.7353 54.2406 55.0783 57.0537 62.7764 65.6222 66.0700 66.2204 66.8865 67.5021 68.2181 68.5578 69.2030 70.9663 72.8461 73.0529 73.2950 74.1216 74.4313 74.8369 75.4431 78.4743 79.4912 84.1706 87.8724 89.0790 89.2635 270.8553 688.0767 688.7938 692.1707 693.1198 695.5031 696.2056 698.4600 890.5394 891.1306 898.9467 -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 -0.908624 0.503394 0.505132 0.470495 -0.883839 0.473360 -0.772420 0.519912 0.472367 0.483277 -0.901489 0.475812 -0.885207 0.470391 0.468906 -0.903567 0.475523 0.477633 -0.916876 0.462442 0.458790 0.701781 -0.417140 -0.413226 -0.416826 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 8.9086 0.4966 0.4949 0.5295 8.8838 0.5266 8.7724 0.4801 0.5276 0.5167 8.9015 0.5242 8.8852 0.5296 0.5311 8.9036 0.5245 0.5224 8.9169 0.5376 0.5412 4.2982 9.4171 9.4132 9.4168 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 -0.9086 0.5034 0.5051 0.4705 -0.8838 0.4734 -0.7724 0.5199 0.4724 0.4833 -0.9015 0.4758 -0.8852 0.4704 0.4689 -0.9036 0.4755 0.4776 -0.9169 0.4624 0.4588 0.7018 -0.4171 -0.4132 -0.4168 1.6770 0.7742 0.7708 0.7668 1.6717 0.7827 1.8696 0.7537 0.7618 0.7465 1.6699 0.7982 1.6634 0.7836 0.7650 1.6679 0.7591 0.7984 1.6337 0.8109 0.7908 3.6625 0.9821 0.9852 0.9870 1.6770 0.7742 0.7708 0.7668 1.6717 0.7827 1.8696 0.7537 0.7618 0.7465 1.6699 0.7982 1.6634 0.7836 0.7650 1.6679 0.7591 0.7984 1.6337 0.8109 0.7908 3.6625 0.9821 0.9852 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5390 0.5178 0.5531 0.2348 0.2515 0.7589 0.7176 0.7635 0.1618 0.1950 0.7375 0.8944 0.6365 0.7242 0.7667 0.1452 0.7588 0.6224 0.1744 0.6677 0.7467 0.8942 0.8991 0.8909 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009569701 -857.947451595866 14.32676 -12.90507 1.42169 4.06206 -3.88373 0.17833 -6.38520 7.01548 0.63029 1.56533 3.97875 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:1.0972,1.7626,-.9159;1.5123,1.7811,.0266;1.6748,1.1387,-1.5213;2.0296,.8409,1.6838;-.2837,2.6134,2.6607;-.9331,1.9751,2.3401;-1.1078,.5296,-.6053;.1941,1.3034,-.8004;-.2058,2.4205,3.6009;-1.8694,1.0085,-.9483;1.9724,1.778,1.4623;1.1722,2.0971,1.95;-.9189,-2.7813,-2.2731;-1.4765,-2.3622,-1.6067;-.9737,-3.7199,-2.0671;2.4137,.1918,-2.3508;3.3488,.2701,-2.1295;2.1297,-.6904,-1.9916;1.543,-2.0706,-1.2564;.696,-2.329,-1.6785;1.2759,-1.7489,-.3886;-1.4251,-.3145,.5291;-2.2756,-1.3715,.1454;-.2284,-.8474,1.0294;-2.0715,.4007,1.5605; 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 792.0891576461 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 1.930e-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 0.025 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:1.0972,1.7626,-.9159;1.5123,1.7811,.0266;1.6748,1.1387,-1.5213;2.0296,.8409,1.6838;-.2837,2.6134,2.6607;-.9331,1.9751,2.3401;-1.1078,.5296,-.6053;.1941,1.3034,-.8004;-.2058,2.4205,3.6009;-1.8694,1.0085,-.9483;1.9724,1.778,1.4623;1.1722,2.0971,1.95;-.9189,-2.7813,-2.2731;-1.4765,-2.3622,-1.6067;-.9737,-3.7199,-2.0671;2.4137,.1918,-2.3508;3.3488,.2701,-2.1295;2.1297,-.6904,-1.9916;1.543,-2.0706,-1.2564;.696,-2.329,-1.6785;1.2759,-1.7489,-.3886;-1.4251,-.3145,.5291;-2.2756,-1.3715,.1454;-.2284,-.8474,1.0294;-2.0715,.4007,1.5605; 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 1158.0637 GEPOL Surface-area 858.4079 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.01972931 792.08915765 -1650.10888696 -2767.73449794 1117.62561098 -0.07256364 -1710.73407861 852.71434930 2.00622176 51.000045546970 51.000045546970 102.000091093941 -54.241878697364 -4.633200271887 -58.875078969251 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 -681.4903 -681.4860 -681.4204 -531.4002 -530.5551 -530.5470 -530.5435 -530.4647 -530.1938 -530.1860 -191.8429 -35.4142 -34.1381 -34.0649 -31.9020 -30.7108 -30.5969 -30.4207 -30.2187 -29.9590 -29.8839 -17.2901 -17.1579 -17.0011 -16.2819 -16.2662 -16.2311 -16.1187 -15.9297 -15.7077 -15.0490 -14.9119 -13.6461 -13.0978 -12.9970 -12.7609 -12.7300 -12.5646 -12.4968 -12.3474 -12.1666 -11.8433 -11.7588 -11.3641 -11.0295 -10.5359 -10.4017 -10.3407 -10.2619 -10.1041 -10.0489 2.9025 3.6820 4.2687 4.6500 4.8896 5.5921 6.2350 6.3823 6.7748 7.5940 7.9205 8.3972 8.7389 9.2390 9.6109 9.9890 10.3628 11.2687 12.7445 13.5535 13.9804 15.2484 20.8323 21.6929 22.7093 22.8947 23.7092 23.8667 24.1942 24.3887 25.0545 25.2691 25.7043 25.9646 26.3458 26.6259 26.9116 27.1520 27.2970 27.6245 28.3110 28.3892 28.8786 29.1528 30.1168 30.6966 30.7731 31.0735 31.1804 31.6013 31.8133 32.0046 32.2696 32.4007 32.5281 33.0371 33.1410 33.6814 33.8680 34.1711 34.4226 35.1233 35.4474 35.8239 36.4719 36.8050 37.2019 37.6176 38.0398 39.1446 40.6327 41.4973 41.7580 42.7849 44.9111 46.2675 46.6441 46.8382 47.0770 47.7759 47.8180 47.8962 47.9705 48.0347 48.1210 48.2002 48.3203 48.4296 48.5396 48.6709 48.7531 48.8726 49.1865 49.2289 49.3613 49.4817 49.8281 49.9715 50.4928 51.1643 51.7742 52.0092 52.8723 53.2600 53.7512 54.2414 55.0657 57.0393 62.7292 65.5684 66.1355 66.2294 66.8802 67.5060 68.2250 68.5929 69.2163 70.9452 72.8437 73.0100 73.2745 74.1072 74.3997 74.8454 75.5349 78.5471 79.5097 84.1423 87.8773 89.0490 89.2407 270.8312 688.0507 688.8175 692.1857 693.1062 695.5333 696.2218 698.4695 890.5290 891.1070 898.9420 -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 -0.909258 0.503594 0.505159 0.470820 -0.884676 0.473499 -0.772703 0.520011 0.472235 0.483279 -0.901511 0.475840 -0.884836 0.470467 0.469173 -0.904253 0.475174 0.477719 -0.916715 0.462580 0.458819 0.702777 -0.417209 -0.413210 -0.416774 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 8.9093 0.4964 0.4948 0.5292 8.8847 0.5265 8.7727 0.4800 0.5278 0.5167 8.9015 0.5242 8.8848 0.5295 0.5308 8.9043 0.5248 0.5223 8.9167 0.5374 0.5412 4.2972 9.4172 9.4132 9.4168 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 -0.9093 0.5036 0.5052 0.4708 -0.8847 0.4735 -0.7727 0.5200 0.4722 0.4833 -0.9015 0.4758 -0.8848 0.4705 0.4692 -0.9043 0.4752 0.4777 -0.9167 0.4626 0.4588 0.7028 -0.4172 -0.4132 -0.4168 1.6763 0.7737 0.7710 0.7662 1.6707 0.7832 1.8692 0.7534 0.7619 0.7465 1.6695 0.7982 1.6639 0.7831 0.7648 1.6667 0.7594 0.7983 1.6341 0.8107 0.7907 3.6611 0.9819 0.9852 0.9877 1.6763 0.7737 0.7710 0.7662 1.6707 0.7832 1.8692 0.7534 0.7619 0.7465 1.6695 0.7982 1.6639 0.7831 0.7648 1.6667 0.7594 0.7983 1.6341 0.8107 0.7907 3.6611 0.9819 0.9852 0.9877 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5384 0.5186 0.5521 0.2346 0.2509 0.7590 0.7160 0.7636 0.1621 0.1957 0.7375 0.8934 0.6362 0.7250 0.7664 0.1453 0.7591 0.6214 0.1752 0.6674 0.7467 0.8951 0.8995 0.8893 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009565112 -857.947528135014 14.34369 -12.91613 1.42755 3.99302 -3.85384 0.13918 -6.37866 7.01165 0.63298 1.56778 3.98499 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:1.0948,1.7582,-.9219;1.5078,1.7855,.0226;1.6705,1.1244,-1.5167;2.0748,.8702,1.7;-.2943,2.5904,2.6742;-.943,1.9532,2.344;-1.1153,.5461,-.6114;.1847,1.307,-.8053;-.2067,2.3817,3.6102;-1.8774,1.0286,-.9486;1.9677,1.7991,1.4519;1.1622,2.0971,1.9443;-.9085,-2.7894,-2.2716;-1.472,-2.366,-1.6129;-.9603,-3.7297,-2.0565;2.4102,.1799,-2.3499;3.3466,.2575,-2.1357;2.1292,-.7037,-1.9888;1.5516,-2.0722,-1.2571;.7035,-2.332,-1.679;1.2807,-1.7546,-.3885;-1.4304,-.2977,.5261;-2.2996,-1.3413,.1475;-.2314,-.8408,1.0101;-2.0548,.4241,1.5686; 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 792.0499226584 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 1.931e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.0948,1.7582,-.9219;1.5078,1.7855,.0226;1.6705,1.1244,-1.5167;2.0748,.8702,1.7;-.2943,2.5904,2.6742;-.943,1.9532,2.344;-1.1153,.5461,-.6114;.1847,1.307,-.8053;-.2067,2.3817,3.6102;-1.8774,1.0286,-.9486;1.9677,1.7991,1.4519;1.1622,2.0971,1.9443;-.9085,-2.7894,-2.2716;-1.472,-2.366,-1.6129;-.9603,-3.7297,-2.0565;2.4102,.1799,-2.3499;3.3466,.2575,-2.1357;2.1292,-.7037,-1.9888;1.5516,-2.0722,-1.2571;.7035,-2.332,-1.679;1.2807,-1.7546,-.3885;-1.4304,-.2977,.5261;-2.2996,-1.3413,.1475;-.2314,-.8408,1.0101;-2.0548,.4241,1.5686; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1764 GEPOL Volume 1156.9806 GEPOL Surface-area 858.1004 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -858.01991160 792.04992266 -1650.06983426 -2767.70211394 1117.63227969 -0.07222360 -1710.70466990 852.68475830 2.00625689 51.000058296766 51.000058296766 102.000116593532 -54.238787615996 -4.633251210828 -58.872038826824 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 -681.5329 -681.4945 -681.4188 -531.3545 -530.5438 -530.5343 -530.5118 -530.4693 -530.2052 -530.1994 -191.8678 -35.4211 -34.1532 -34.0786 -31.8644 -30.6867 -30.5853 -30.3991 -30.1961 -29.9591 -29.8770 -17.2912 -17.1431 -16.9972 -16.2755 -16.2635 -16.2199 -16.0994 -15.9180 -15.7055 -15.0582 -14.9159 -13.6558 -13.1030 -12.9886 -12.7703 -12.7106 -12.5663 -12.4824 -12.3334 -12.1581 -11.8508 -11.7670 -11.3798 -11.0332 -10.5186 -10.3900 -10.3266 -10.2635 -10.1045 -10.0554 2.9166 3.6705 4.2741 4.6376 4.9051 5.5514 6.2244 6.3854 6.7817 7.5902 7.8928 8.3951 8.7628 9.2697 9.6437 9.9943 10.4178 11.2526 12.6907 13.5081 13.9517 15.2076 20.8251 21.7073 22.7598 22.8619 23.7541 23.8745 24.1596 24.3518 25.0236 25.2523 25.6899 25.9393 26.3174 26.6004 26.8862 27.1621 27.2945 27.6281 28.2899 28.3800 28.8741 29.1604 30.1233 30.6718 30.7949 31.0762 31.2059 31.6143 31.8704 32.0582 32.3037 32.3894 32.5632 33.0644 33.1499 33.6716 33.8188 34.1097 34.4156 35.1013 35.4551 35.7783 36.4476 36.6640 37.1561 37.5465 38.0552 39.1926 40.6364 41.4925 41.7546 42.7676 44.8975 46.2451 46.5707 46.8626 47.0930 47.7794 47.8518 47.8988 47.9964 48.0397 48.1289 48.2179 48.3350 48.4385 48.5479 48.6782 48.7793 48.8811 49.1009 49.2327 49.3979 49.4539 49.8802 49.9467 50.5215 51.1348 51.7535 52.0571 52.8475 53.2915 53.7650 54.2508 55.0341 56.9940 62.6154 65.4319 66.2260 66.3583 66.8842 67.5010 68.2459 68.5860 69.2626 70.9032 72.8212 72.9765 73.3195 74.1218 74.3805 74.8564 75.7176 78.6594 79.6096 84.0701 87.8577 88.9575 89.2251 270.7717 688.0062 688.9276 692.2255 693.1146 695.5884 696.2774 698.5493 890.4969 891.0541 898.9131 -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 -0.910742 0.504110 0.504339 0.471544 -0.887053 0.473973 -0.773558 0.520228 0.471747 0.483492 -0.901564 0.476006 -0.883039 0.470463 0.469448 -0.905607 0.474359 0.478167 -0.916212 0.462944 0.458834 0.705433 -0.416963 -0.413072 -0.417279 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 8.9107 0.4959 0.4957 0.5285 8.8871 0.5260 8.7736 0.4798 0.5283 0.5165 8.9016 0.5240 8.8830 0.5295 0.5306 8.9056 0.5256 0.5218 8.9162 0.5371 0.5412 4.2946 9.4170 9.4131 9.4173 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 -0.9107 0.5041 0.5043 0.4715 -0.8871 0.4740 -0.7736 0.5202 0.4717 0.4835 -0.9016 0.4760 -0.8830 0.4705 0.4694 -0.9056 0.4744 0.4782 -0.9162 0.4629 0.4588 0.7054 -0.4170 -0.4131 -0.4173 1.6740 0.7727 0.7720 0.7652 1.6679 0.7844 1.8681 0.7527 0.7624 0.7464 1.6689 0.7981 1.6661 0.7820 0.7646 1.6645 0.7601 0.7976 1.6353 0.8102 0.7907 3.6573 0.9816 0.9854 0.9886 1.6740 0.7727 0.7720 0.7652 1.6679 0.7844 1.8681 0.7527 0.7624 0.7464 1.6689 0.7981 1.6661 0.7820 0.7646 1.6645 0.7601 0.7976 1.6353 0.8102 0.7907 3.6573 0.9816 0.9854 0.9886 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5373 0.5196 0.5497 0.2346 0.2506 0.7592 0.7113 0.7640 0.1625 0.1975 0.7374 0.8907 0.6354 0.7273 0.7661 0.1458 0.7598 0.6186 0.1774 0.6665 0.7467 0.8982 0.9007 0.8837 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009551640 -857.947606667184 14.40066 -12.95468 1.44598 3.80887 -3.76096 0.04792 -6.33453 6.99671 0.66218 1.59111 4.04429 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:1.093,1.7548,-.9254;1.5054,1.7841,.0207;1.6665,1.1182,-1.5182;2.1106,.9022,1.7065;-.3028,2.5676,2.6864;-.9481,1.9309,2.3481;-1.1236,.5651,-.6158;.1778,1.3098,-.81;-.2063,2.3421,3.6179;-1.8858,1.0509,-.9485;1.9672,1.823,1.4447;1.1558,2.1019,1.9397;-.8971,-2.7982,-2.2679;-1.4683,-2.3713,-1.6183;-.9488,-3.7364,-2.0462;2.4072,.1683,-2.3487;3.3446,.2469,-2.1389;2.1281,-.7157,-1.9836;1.5584,-2.0784,-1.2555;.7105,-2.3384,-1.6781;1.2848,-1.7593,-.3882;-1.4361,-.2818,.5215;-2.3202,-1.3128,.1462;-.2372,-.8366,.9919;-2.0448,.4392,1.5756; 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 791.9195404860 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 1.930e-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 0.012 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:1.093,1.7548,-.9254;1.5054,1.7841,.0207;1.6665,1.1182,-1.5182;2.1106,.9022,1.7065;-.3028,2.5676,2.6864;-.9481,1.9309,2.3481;-1.1236,.5651,-.6158;.1778,1.3098,-.81;-.2063,2.3421,3.6179;-1.8858,1.0509,-.9485;1.9672,1.823,1.4447;1.1558,2.1019,1.9397;-.8971,-2.7982,-2.2679;-1.4683,-2.3713,-1.6183;-.9488,-3.7364,-2.0462;2.4072,.1683,-2.3487;3.3446,.2469,-2.1389;2.1281,-.7157,-1.9836;1.5584,-2.0784,-1.2555;.7105,-2.3384,-1.6781;1.2848,-1.7593,-.3882;-1.4361,-.2818,.5215;-2.3202,-1.3128,.1462;-.2372,-.8366,.9919;-2.0448,.4392,1.5756; 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 1762 GEPOL Volume 1155.9840 GEPOL Surface-area 857.6051 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01999107 791.91954049 -1649.93953155 -2767.46866801 1117.52913645 -0.07219319 -1710.70780014 852.68780908 2.00625338 51.000060263493 51.000060263493 102.000120526987 -54.239065164110 -4.633477520912 -58.872542685022 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 -681.5394 -681.5047 -681.4266 -531.3458 -530.5587 -530.5195 -530.4960 -530.4871 -530.2146 -530.2100 -191.8825 -35.4292 -34.1631 -34.0851 -31.8422 -30.6789 -30.5877 -30.3985 -30.1921 -29.9644 -29.8752 -17.2947 -17.1361 -17.0027 -16.2833 -16.2526 -16.2236 -16.1037 -15.9204 -15.7078 -15.0622 -14.9224 -13.6607 -13.1076 -12.9888 -12.7766 -12.7067 -12.5723 -12.4740 -12.3306 -12.1531 -11.8534 -11.7722 -11.3853 -11.0378 -10.5115 -10.3873 -10.3191 -10.2742 -10.1065 -10.0629 2.9290 3.6674 4.2808 4.6302 4.9228 5.5302 6.2089 6.4122 6.7869 7.6014 7.8733 8.4017 8.7724 9.2966 9.6644 10.0056 10.4370 11.2349 12.6706 13.4836 13.9363 15.1885 20.8270 21.7293 22.7761 22.8395 23.7713 23.8754 24.1354 24.3372 25.0028 25.2496 25.6838 25.9265 26.3010 26.5814 26.8648 27.1663 27.3039 27.6201 28.2864 28.3723 28.8617 29.1603 30.1199 30.6361 30.8060 31.0786 31.2321 31.6164 31.8914 32.1308 32.3083 32.3864 32.6025 33.0935 33.1462 33.6565 33.7915 34.0794 34.4146 35.0851 35.4662 35.7472 36.4315 36.5699 37.1359 37.5336 38.0729 39.2062 40.6359 41.4933 41.7599 42.7517 44.8592 46.2670 46.5673 46.8747 47.1105 47.7768 47.8652 47.8959 48.0107 48.0272 48.1320 48.2307 48.3310 48.4338 48.5520 48.6786 48.7894 48.8706 49.1005 49.2325 49.4060 49.4370 49.9041 49.9321 50.5391 51.1110 51.7223 52.0738 52.8252 53.2972 53.7710 54.2749 55.0210 56.9607 62.5672 65.3556 66.2121 66.5250 66.9241 67.4822 68.2614 68.6286 69.2918 70.8984 72.8254 73.0276 73.3533 74.1576 74.4005 74.8733 75.8509 78.7126 79.6739 84.0346 87.8126 88.9153 89.2562 270.7480 687.9622 689.0274 692.2461 693.1092 695.6346 696.3231 698.5794 890.4806 891.0421 898.8843 -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 -0.912349 0.504507 0.504069 0.472156 -0.889066 0.474496 -0.773964 0.520749 0.471391 0.483851 -0.901703 0.476221 -0.882104 0.470768 0.469854 -0.906815 0.473807 0.478292 -0.916067 0.463515 0.458820 0.706434 -0.416329 -0.412881 -0.417653 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9123 0.4955 0.4959 0.5278 8.8891 0.5255 8.7740 0.4793 0.5286 0.5161 8.9017 0.5238 8.8821 0.5292 0.5301 8.9068 0.5262 0.5217 8.9161 0.5365 0.5412 4.2936 9.4163 9.4129 9.4177 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9123 0.5045 0.5041 0.4722 -0.8891 0.4745 -0.7740 0.5207 0.4714 0.4839 -0.9017 0.4762 -0.8821 0.4708 0.4699 -0.9068 0.4738 0.4783 -0.9161 0.4635 0.4588 0.7064 -0.4163 -0.4129 -0.4177 1.6716 0.7718 0.7725 0.7642 1.6657 0.7851 1.8677 0.7518 0.7628 0.7462 1.6686 0.7980 1.6674 0.7808 0.7642 1.6626 0.7606 0.7973 1.6360 0.8095 0.7907 3.6558 0.9817 0.9857 0.9892 1.6716 0.7718 0.7725 0.7642 1.6657 0.7851 1.8677 0.7518 0.7628 0.7462 1.6686 0.7980 1.6674 0.7808 0.7642 1.6626 0.7606 0.7973 1.6360 0.8095 0.7907 3.6558 0.9817 0.9857 0.9892 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5358 0.5204 0.5475 0.2349 0.2501 0.7592 0.7074 0.7644 0.1628 0.1988 0.7371 0.8894 0.6349 0.7291 0.7656 0.1461 0.7602 0.6166 0.1791 0.6655 0.7468 0.9014 0.9017 0.8793 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009536244 -857.947624551967 14.46501 -13.00278 1.46223 3.65871 -3.67704 -0.01834 -6.29609 6.96473 0.66863 1.60795 4.08709 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:1.0924,1.7541,-.9265;1.5031,1.7907,.0208;1.6662,1.1158,-1.5166;2.1154,.9209,1.6981;-.3033,2.5506,2.6934;-.9455,1.9142,2.3509;-1.13,.5802,-.6168;.1755,1.3122,-.8111;-.2043,2.3157,3.6221;-1.8919,1.0665,-.9491;1.9708,1.8371,1.4416;1.1597,2.1122,1.9384;-.8898,-2.8039,-2.2634;-1.4649,-2.3763,-1.6182;-.9431,-3.7393,-2.0406;2.4051,.1619,-2.348;3.3425,.2411,-2.1388;2.1255,-.7223,-1.981;1.5619,-2.0858,-1.2525;.7148,-2.3473,-1.6751;1.2881,-1.7633,-.3866;-1.4408,-.2722,.5164;-2.3272,-1.2986,.1406;-.2425,-.8307,.9816;-2.0468,.4426,1.5766; 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 791.9237785997 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 1.924e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 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:1.0924,1.7541,-.9265;1.5031,1.7907,.0208;1.6662,1.1158,-1.5166;2.1154,.9209,1.6981;-.3033,2.5506,2.6934;-.9455,1.9142,2.3509;-1.13,.5802,-.6168;.1755,1.3122,-.8111;-.2043,2.3157,3.6221;-1.8919,1.0665,-.9491;1.9708,1.8371,1.4416;1.1597,2.1122,1.9384;-.8898,-2.8039,-2.2634;-1.4649,-2.3763,-1.6182;-.9431,-3.7393,-2.0406;2.4051,.1619,-2.348;3.3425,.2411,-2.1388;2.1255,-.7223,-1.981;1.5619,-2.0858,-1.2525;.7148,-2.3473,-1.6751;1.2881,-1.7633,-.3866;-1.4408,-.2722,.5164;-2.3272,-1.2986,.1406;-.2425,-.8307,.9816;-2.0468,.4426,1.5766; 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 1766 GEPOL Volume 1155.3645 GEPOL Surface-area 857.1042 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02004024 791.92377860 -1649.94381884 -2767.46456739 1117.52074855 -0.07215446 -1710.73572526 852.71568502 2.00622054 51.000063853604 51.000063853604 102.000127707208 -54.242503976558 -4.633834985513 -58.876338962071 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 -681.5394 -681.5030 -681.4238 -531.3385 -530.5607 -530.5189 -530.4973 -530.4846 -530.2163 -530.2134 -191.8762 -35.4375 -34.1657 -34.0876 -31.8347 -30.6974 -30.6011 -30.4071 -30.2190 -29.9694 -29.8775 -17.2975 -17.1364 -17.0110 -16.2923 -16.2647 -16.2410 -16.1207 -15.9287 -15.7154 -15.0651 -14.9281 -13.6572 -13.1114 -13.0022 -12.7794 -12.7137 -12.5761 -12.4722 -12.3353 -12.1501 -11.8518 -11.7722 -11.3825 -11.0404 -10.5145 -10.3914 -10.3206 -10.2819 -10.1075 -10.0673 2.9385 3.6754 4.2863 4.6333 4.9443 5.5404 6.2111 6.4320 6.7947 7.6198 7.8795 8.4116 8.7652 9.3108 9.6684 10.0310 10.4377 11.2316 12.6847 13.4911 13.9508 15.2049 20.8413 21.7240 22.7906 22.8357 23.7696 23.8725 24.1313 24.3595 25.0018 25.2458 25.6901 25.9485 26.3006 26.5795 26.8557 27.1598 27.3119 27.6238 28.2968 28.3793 28.8532 29.1614 30.1109 30.6214 30.7976 31.0890 31.2480 31.6114 31.9051 32.1662 32.3139 32.3807 32.6124 33.1056 33.1499 33.6395 33.8022 34.1080 34.4178 35.0850 35.4660 35.7481 36.4358 36.5743 37.1456 37.5605 38.0878 39.2056 40.6522 41.4905 41.7866 42.7481 44.8353 46.3088 46.6185 46.8786 47.1297 47.7764 47.8384 47.8893 48.0056 48.0172 48.1298 48.2294 48.3121 48.4174 48.5546 48.6738 48.7837 48.8634 49.1535 49.2237 49.4126 49.4379 49.8967 49.9566 50.5583 51.1116 51.7023 52.0726 52.8145 53.3008 53.7638 54.2964 55.0187 56.9521 62.5964 65.3701 66.2102 66.5784 66.9570 67.4871 68.2692 68.7602 69.2952 70.9418 72.8794 73.0857 73.4059 74.2113 74.4767 74.9230 75.8714 78.7046 79.7042 84.0516 87.8049 88.9455 89.3065 270.7799 687.9544 689.0914 692.2475 693.1116 695.6323 696.3363 698.5866 890.4931 891.0731 898.8946 -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 -0.912851 0.504669 0.503983 0.472060 -0.890020 0.474868 -0.773950 0.521173 0.471286 0.484102 -0.901700 0.476437 -0.881909 0.471009 0.469999 -0.906994 0.473551 0.478110 -0.916119 0.463845 0.458721 0.705303 -0.415032 -0.412508 -0.418032 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 8.9129 0.4953 0.4960 0.5279 8.8900 0.5251 8.7740 0.4788 0.5287 0.5159 8.9017 0.5236 8.8819 0.5290 0.5300 8.9070 0.5264 0.5219 8.9161 0.5362 0.5413 4.2947 9.4150 9.4125 9.4180 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 -0.9129 0.5047 0.5040 0.4721 -0.8900 0.4749 -0.7740 0.5212 0.4713 0.4841 -0.9017 0.4764 -0.8819 0.4710 0.4700 -0.9070 0.4736 0.4781 -0.9161 0.4638 0.4587 0.7053 -0.4150 -0.4125 -0.4180 1.6708 0.7716 0.7727 0.7641 1.6646 0.7852 1.8677 0.7512 0.7629 0.7460 1.6689 0.7980 1.6679 0.7803 0.7639 1.6622 0.7608 0.7974 1.6361 0.8093 0.7907 3.6571 0.9831 0.9859 0.9888 1.6708 0.7716 0.7727 0.7641 1.6646 0.7852 1.8677 0.7512 0.7629 0.7460 1.6689 0.7980 1.6679 0.7803 0.7639 1.6622 0.7608 0.7974 1.6361 0.8093 0.7907 3.6571 0.9831 0.9859 0.9888 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5353 0.5208 0.5466 0.2352 0.2498 0.7593 0.7058 0.7645 0.1628 0.1990 0.7368 0.8896 0.6349 0.7296 0.7655 0.1464 0.7605 0.6163 0.1796 0.6649 0.7471 0.9039 0.9024 0.8773 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009528119 -857.947652278112 14.50711 -13.04435 1.46276 3.58646 -3.62383 -0.03737 -6.26003 6.92291 0.66288 1.60638 4.08310 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:1.0911,1.7539,-.9302;1.5002,1.7982,.0176;1.6652,1.1128,-1.5162;2.138,.9418,1.6955;-.3036,2.5337,2.7015;-.943,1.8971,2.3554;-1.137,.595,-.6183;.1727,1.3154,-.8139;-.2015,2.2901,3.6274;-1.8983,1.0819,-.9508;1.9704,1.8548,1.4365;1.1578,2.1131,1.9406;-.8846,-2.8099,-2.2606;-1.4606,-2.3799,-1.6182;-.9382,-3.7434,-2.0342;2.4031,.1554,-2.3473;3.3403,.2361,-2.1375;2.1237,-.7282,-1.9783;1.5642,-2.0938,-1.2488;.7175,-2.3558,-1.6715;1.2915,-1.7701,-.3833;-1.4465,-.2625,.5107;-2.3324,-1.2867,.1336;-.2475,-.821,.9722;-2.0519,.4481,1.5745; 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 791.8243738462 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 1.919e-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:1.0911,1.7539,-.9302;1.5002,1.7982,.0176;1.6652,1.1128,-1.5162;2.138,.9418,1.6955;-.3036,2.5337,2.7015;-.943,1.8971,2.3554;-1.137,.595,-.6183;.1727,1.3154,-.8139;-.2015,2.2901,3.6274;-1.8983,1.0819,-.9508;1.9704,1.8548,1.4365;1.1578,2.1131,1.9406;-.8846,-2.8099,-2.2606;-1.4606,-2.3799,-1.6182;-.9382,-3.7434,-2.0342;2.4031,.1554,-2.3473;3.3403,.2361,-2.1375;2.1237,-.7282,-1.9783;1.5642,-2.0938,-1.2488;.7175,-2.3558,-1.6715;1.2915,-1.7701,-.3833;-1.4465,-.2625,.5107;-2.3324,-1.2867,.1336;-.2475,-.821,.9722;-2.0519,.4481,1.5745; 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 1767 GEPOL Volume 1154.8895 GEPOL Surface-area 856.8752 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02008053 791.82437385 -1649.84445438 -2767.27688360 1117.43242922 -0.07227828 -1710.73956742 852.71948688 2.00621610 51.000069690994 51.000069690994 102.000139381988 -54.243351745733 -4.634013162832 -58.877364908566 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 -681.5358 -681.4989 -681.4246 -531.3334 -530.5575 -530.5111 -530.4913 -530.4846 -530.2114 -530.2103 -191.8659 -35.4426 -34.1662 -34.0919 -31.8302 -30.6925 -30.6046 -30.4094 -30.2107 -29.9692 -29.8763 -17.3003 -17.1396 -17.0199 -16.2952 -16.2522 -16.2367 -16.1259 -15.9336 -15.7184 -15.0688 -14.9314 -13.6516 -13.1106 -13.0009 -12.7796 -12.7115 -12.5771 -12.4679 -12.3335 -12.1481 -11.8517 -11.7724 -11.3812 -11.0382 -10.5099 -10.3880 -10.3175 -10.2820 -10.1058 -10.0680 2.9469 3.6794 4.2890 4.6323 4.9547 5.5258 6.2107 6.4461 6.7970 7.6303 7.8702 8.4168 8.7763 9.3226 9.6787 10.0598 10.4465 11.2316 12.6997 13.4966 13.9661 15.2238 20.8499 21.7280 22.8075 22.8380 23.7715 23.8791 24.1255 24.3535 25.0046 25.2484 25.7000 25.9426 26.2982 26.5722 26.8543 27.1654 27.3175 27.6232 28.2772 28.3852 28.8438 29.1614 30.1139 30.6091 30.7971 31.1001 31.2590 31.6353 31.9214 32.1905 32.3171 32.3777 32.6337 33.1111 33.1499 33.6193 33.7909 34.0855 34.4174 35.0719 35.4665 35.7277 36.4299 36.5538 37.1532 37.5648 38.0999 39.2072 40.6723 41.4755 41.8117 42.7485 44.8389 46.3277 46.6470 46.8794 47.1419 47.7783 47.8478 47.8860 48.0039 48.0177 48.1342 48.2344 48.3147 48.4167 48.5625 48.6784 48.7832 48.8724 49.1799 49.2263 49.4174 49.4337 49.8965 49.9830 50.5737 51.1247 51.6943 52.0781 52.8096 53.3108 53.7559 54.3123 55.0279 56.9531 62.6266 65.3842 66.2206 66.6115 67.0125 67.5114 68.2704 68.7798 69.2910 70.9880 72.9165 73.1315 73.4253 74.2533 74.5102 74.9498 75.8841 78.7185 79.7372 84.0753 87.8149 88.9677 89.3358 270.8145 687.9513 689.1433 692.2627 693.1223 695.6620 696.3522 698.5930 890.5035 891.0994 898.9132 -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 -0.913241 0.504767 0.503900 0.472276 -0.890546 0.475325 -0.773629 0.521605 0.471078 0.484191 -0.901987 0.476476 -0.881474 0.471003 0.470127 -0.907174 0.473447 0.477918 -0.916113 0.464010 0.458548 0.704165 -0.413849 -0.412352 -0.418473 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 8.9132 0.4952 0.4961 0.5277 8.8905 0.5247 8.7736 0.4784 0.5289 0.5158 8.9020 0.5235 8.8815 0.5290 0.5299 8.9072 0.5266 0.5221 8.9161 0.5360 0.5415 4.2958 9.4138 9.4124 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 -0.9132 0.5048 0.5039 0.4723 -0.8905 0.4753 -0.7736 0.5216 0.4711 0.4842 -0.9020 0.4765 -0.8815 0.4710 0.4701 -0.9072 0.4734 0.4779 -0.9161 0.4640 0.4585 0.7042 -0.4138 -0.4124 -0.4185 1.6701 0.7716 0.7729 0.7637 1.6642 0.7853 1.8680 0.7507 0.7631 0.7460 1.6685 0.7979 1.6686 0.7801 0.7638 1.6619 0.7609 0.7976 1.6361 0.8092 0.7906 3.6585 0.9845 0.9858 0.9883 1.6701 0.7716 0.7729 0.7637 1.6642 0.7853 1.8680 0.7507 0.7631 0.7460 1.6685 0.7979 1.6686 0.7801 0.7638 1.6619 0.7609 0.7976 1.6361 0.8092 0.7906 3.6585 0.9845 0.9858 0.9883 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5348 0.5214 0.5459 0.2356 0.2494 0.7594 0.7041 0.7648 0.1634 0.1992 0.7367 0.8902 0.6343 0.7301 0.7653 0.1469 0.7605 0.6163 0.1798 0.6644 0.7477 0.9060 0.9032 0.8752 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009514806 -857.947666673067 14.56712 -13.08242 1.48470 3.49887 -3.56618 -0.06732 -6.20454 6.87954 0.67500 1.63233 4.14905 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:1.0865,1.7546,-.9459;1.4895,1.8282,.0037;1.6584,1.0992,-1.5143;2.2203,1.0292,1.6829;-.3046,2.4621,2.7413;-.9345,1.8299,2.3686;-1.1673,.6591,-.6246;.1595,1.3341,-.8267;-.1853,2.1649,3.6523;-1.9264,1.1512,-.9541;1.9703,1.9272,1.4143;1.1508,2.1269,1.9399;-.8583,-2.84,-2.2484;-1.4455,-2.3925,-1.6278;-.9181,-3.7661,-2.0003;2.3943,.1273,-2.3425;3.3311,.2141,-2.1334;2.1187,-.7543,-1.965;1.5767,-2.126,-1.2297;.7314,-2.3903,-1.6538;1.3049,-1.7962,-.3666;-1.4694,-.2209,.4869;-2.358,-1.2339,.1022;-.2664,-.7838,.9282;-2.0672,.4721,1.5698; 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 791.0062153327 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 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.0865,1.7546,-.9459;1.4895,1.8282,.0037;1.6584,1.0992,-1.5143;2.2203,1.0292,1.6829;-.3046,2.4621,2.7413;-.9345,1.8299,2.3686;-1.1673,.6591,-.6246;.1595,1.3341,-.8267;-.1853,2.1649,3.6523;-1.9264,1.1512,-.9541;1.9703,1.9272,1.4143;1.1508,2.1269,1.9399;-.8583,-2.84,-2.2484;-1.4455,-2.3925,-1.6278;-.9181,-3.7661,-2.0003;2.3943,.1273,-2.3425;3.3311,.2141,-2.1334;2.1187,-.7543,-1.965;1.5767,-2.126,-1.2297;.7314,-2.3903,-1.6538;1.3049,-1.7962,-.3666;-1.4694,-.2209,.4869;-2.358,-1.2339,.1022;-.2664,-.7838,.9282;-2.0672,.4721,1.5698; 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 1767 GEPOL Volume 1154.1665 GEPOL Surface-area 855.9704 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02000285 791.00621533 -1649.02621818 -2765.69555931 1116.66934112 -0.07259880 -1710.72609909 852.70609624 2.00623181 51.000090227384 51.000090227384 102.000180454768 -54.242231758012 -4.634204623523 -58.876436381535 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 -681.5425 -681.4861 -681.4366 -531.3318 -530.5194 -530.5093 -530.5070 -530.4667 -530.2137 -530.1961 -191.8574 -35.4568 -34.1722 -34.1079 -31.8128 -30.6612 -30.6006 -30.4067 -30.1613 -29.9671 -29.8685 -17.3121 -17.1534 -17.0506 -16.2937 -16.2202 -16.1854 -16.1316 -15.9431 -15.7192 -15.0814 -14.9418 -13.6288 -13.1094 -12.9936 -12.7820 -12.7000 -12.5824 -12.4517 -12.3228 -12.1402 -11.8512 -11.7760 -11.3828 -11.0372 -10.4905 -10.3713 -10.3021 -10.2876 -10.1010 -10.0721 2.9651 3.6663 4.2882 4.6157 4.9775 5.4571 6.1764 6.4818 6.7865 7.6531 7.8276 8.4282 8.7728 9.3563 9.6919 10.1428 10.4697 11.2094 12.7245 13.4746 14.0078 15.2523 20.8848 21.7501 22.8403 22.8683 23.7572 23.8903 24.0752 24.3116 25.0179 25.2452 25.7280 25.8898 26.2585 26.5209 26.8246 27.1762 27.3304 27.6118 28.1950 28.4116 28.8121 29.1551 30.1247 30.5381 30.7928 31.1382 31.2899 31.6709 31.9315 32.1861 32.3556 32.4013 32.7171 33.1220 33.2046 33.5447 33.7518 34.0114 34.4335 35.0232 35.4468 35.6712 36.3634 36.5194 37.1755 37.5596 38.1408 39.2094 40.7125 41.4039 41.8679 42.7374 44.8340 46.3484 46.6945 46.8765 47.1774 47.7752 47.8749 47.8918 48.0024 48.0293 48.1569 48.2557 48.3176 48.4263 48.5783 48.6821 48.7702 48.8968 49.1897 49.2339 49.3866 49.4393 49.8741 50.0867 50.6228 51.1561 51.6526 52.0878 52.7841 53.3325 53.7169 54.3574 55.0513 56.9277 62.6710 65.3376 66.2126 66.5703 67.2259 67.5646 68.2727 68.7409 69.2795 71.1183 72.9442 73.2542 73.4478 74.3823 74.5778 74.9855 75.9276 78.7167 79.7905 84.1153 87.7995 88.9813 89.3827 270.8620 687.8922 689.3314 692.2755 693.1424 695.7442 696.4058 698.5961 890.4929 891.1467 898.9296 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 -0.914680 0.505298 0.503779 0.472235 -0.893383 0.477091 -0.772898 0.523076 0.470616 0.484587 -0.902020 0.476404 -0.880153 0.471351 0.470720 -0.907523 0.472921 0.477269 -0.916194 0.464555 0.457777 0.702307 -0.410230 -0.412071 -0.420833 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 8.9147 0.4947 0.4962 0.5278 8.8934 0.5229 8.7729 0.4769 0.5294 0.5154 8.9020 0.5236 8.8802 0.5286 0.5293 8.9075 0.5271 0.5227 8.9162 0.5354 0.5422 4.2977 9.4102 9.4121 9.4208 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 -0.9147 0.5053 0.5038 0.4722 -0.8934 0.4771 -0.7729 0.5231 0.4706 0.4846 -0.9020 0.4764 -0.8802 0.4714 0.4707 -0.9075 0.4729 0.4773 -0.9162 0.4646 0.4578 0.7023 -0.4102 -0.4121 -0.4208 1.6677 0.7712 0.7735 0.7632 1.6616 0.7852 1.8684 0.7490 0.7636 0.7459 1.6682 0.7978 1.6709 0.7787 0.7632 1.6610 0.7613 0.7984 1.6358 0.8088 0.7908 3.6605 0.9888 0.9854 0.9859 1.6677 0.7712 0.7735 0.7632 1.6616 0.7852 1.8684 0.7490 0.7636 0.7459 1.6682 0.7978 1.6709 0.7787 0.7632 1.6610 0.7613 0.7984 1.6358 0.8088 0.7908 3.6605 0.9888 0.9854 0.9859 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5329 0.5231 0.5436 0.2367 0.2479 0.7602 0.6972 0.7653 0.1649 0.1996 0.7362 0.8920 0.6324 0.7321 0.7646 0.1483 0.7610 0.6167 0.1803 0.6625 0.7496 0.9138 0.9052 0.8660 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009457519 -857.947465171252 14.79331 -13.23710 1.55621 3.13410 -3.31035 -0.17625 -5.98368 6.68151 0.69783 1.71459 4.35815 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:1.0886,1.7573,-.9397;1.4953,1.8168,.008;1.66,1.1076,-1.5163;2.1763,.9894,1.684;-.2987,2.489,2.7258;-.9359,1.8579,2.3651;-1.1548,.6326,-.622;.1657,1.33,-.8215;-.1885,2.2168,3.6427;-1.9145,1.1224,-.9533;1.9712,1.8946,1.4233;1.157,2.1237,1.9384;-.8706,-2.8298,-2.2542;-1.4508,-2.3867,-1.6245;-.9287,-3.7589,-2.0118;2.3975,.1408,-2.3433;3.3343,.226,-2.1332;2.1216,-.7411,-1.9695;1.5708,-2.1137,-1.2351;.7246,-2.3763,-1.6586;1.2995,-1.7879,-.3702;-1.4603,-.2388,.4955;-2.3424,-1.2609,.1109;-.2585,-.7958,.9494;-2.0673,.4608,1.5672; 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 791.3629300994 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 1.913e-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:1.0886,1.7573,-.9397;1.4953,1.8168,.008;1.66,1.1076,-1.5163;2.1763,.9894,1.684;-.2987,2.489,2.7258;-.9359,1.8579,2.3651;-1.1548,.6326,-.622;.1657,1.33,-.8215;-.1885,2.2168,3.6427;-1.9145,1.1224,-.9533;1.9712,1.8946,1.4233;1.157,2.1237,1.9384;-.8706,-2.8298,-2.2542;-1.4508,-2.3867,-1.6245;-.9287,-3.7589,-2.0118;2.3975,.1408,-2.3433;3.3343,.226,-2.1332;2.1216,-.7411,-1.9695;1.5708,-2.1137,-1.2351;.7246,-2.3763,-1.6586;1.2995,-1.7879,-.3702;-1.4603,-.2388,.4955;-2.3424,-1.2609,.1109;-.2585,-.7958,.9494;-2.0673,.4608,1.5672; 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 1765 GEPOL Volume 1154.3493 GEPOL Surface-area 856.5390 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02008839 791.36293010 -1649.38301849 -2766.37836789 1116.99534939 -0.07240542 -1710.75197765 852.73188926 2.00620148 51.000083803864 51.000083803864 102.000167607729 -54.245016231084 -4.634201311697 -58.879217542781 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 -681.5310 -681.4928 -681.4306 -531.3376 -530.5643 -530.5118 -530.4969 -530.4868 -530.2013 -530.2007 -191.8572 -35.4464 -34.1662 -34.0981 -31.8351 -30.6930 -30.6070 -30.4116 -30.2074 -29.9656 -29.8751 -17.3074 -17.1550 -17.0444 -16.2986 -16.2504 -16.2331 -16.1291 -15.9372 -15.7220 -15.0739 -14.9357 -13.6399 -13.1118 -13.0042 -12.7802 -12.7086 -12.5788 -12.4634 -12.3297 -12.1463 -11.8522 -11.7744 -11.3811 -11.0338 -10.5097 -10.3907 -10.3152 -10.2821 -10.1003 -10.0685 2.9592 3.6782 4.2886 4.6265 4.9770 5.4935 6.1971 6.4642 6.7921 7.6398 7.8528 8.4232 8.7883 9.3328 9.6901 10.1113 10.4619 11.2162 12.7230 13.4920 13.9894 15.2413 20.8729 21.7196 22.8353 22.8523 23.7699 23.8922 24.0952 24.3376 25.0221 25.2406 25.7171 25.9350 26.2762 26.5559 26.8415 27.1688 27.3164 27.6189 28.2376 28.4052 28.8227 29.1661 30.1243 30.5819 30.7897 31.1257 31.2770 31.6521 31.9395 32.2117 32.3428 32.3704 32.6705 33.1217 33.1735 33.5766 33.7800 34.0443 34.4264 35.0424 35.4468 35.6964 36.4049 36.5315 37.1725 37.5553 38.1206 39.2070 40.7120 41.4294 41.8328 42.7380 44.8564 46.3239 46.6633 46.8699 47.1498 47.7839 47.8419 47.8788 48.0034 48.0159 48.1357 48.2372 48.3121 48.4130 48.5730 48.6861 48.7699 48.8855 49.1829 49.2235 49.3944 49.4246 49.8987 50.0337 50.6106 51.1537 51.6772 52.0819 52.8022 53.3263 53.7384 54.3412 55.0344 56.9442 62.6679 65.3719 66.2198 66.5916 67.1079 67.5550 68.2618 68.8277 69.2745 71.0701 72.9249 73.2007 73.4496 74.3184 74.5812 75.0347 75.8887 78.7445 79.7544 84.1139 87.8154 88.9810 89.3438 270.8478 687.9233 689.2296 692.2684 693.1314 695.6918 696.3658 698.5784 890.5008 891.1230 898.9268 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 -0.913479 0.505266 0.504028 0.472316 -0.891925 0.476339 -0.772735 0.522380 0.470924 0.484280 -0.902893 0.476848 -0.880930 0.471091 0.470377 -0.907116 0.473357 0.477476 -0.916165 0.464091 0.458029 0.702761 -0.412164 -0.412363 -0.419795 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 8.9135 0.4947 0.4960 0.5277 8.8919 0.5237 8.7727 0.4776 0.5291 0.5157 8.9029 0.5232 8.8809 0.5289 0.5296 8.9071 0.5266 0.5225 8.9162 0.5359 0.5420 4.2972 9.4122 9.4124 9.4198 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 -0.9135 0.5053 0.5040 0.4723 -0.8919 0.4763 -0.7727 0.5224 0.4709 0.4843 -0.9029 0.4768 -0.8809 0.4711 0.4704 -0.9071 0.4734 0.4775 -0.9162 0.4641 0.4580 0.7028 -0.4122 -0.4124 -0.4198 1.6697 0.7713 0.7731 0.7634 1.6630 0.7851 1.8688 0.7500 0.7632 0.7460 1.6673 0.7976 1.6696 0.7796 0.7635 1.6617 0.7609 0.7983 1.6357 0.8092 0.7907 3.6601 0.9866 0.9853 0.9867 1.6697 0.7713 0.7731 0.7634 1.6630 0.7851 1.8688 0.7500 0.7632 0.7460 1.6673 0.7976 1.6696 0.7796 0.7635 1.6617 0.7609 0.7983 1.6357 0.8092 0.7907 3.6601 0.9866 0.9853 0.9867 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5342 0.5225 0.5452 0.2357 0.2483 0.7598 0.7008 0.7649 0.1642 0.1991 0.7365 0.8922 0.6331 0.7309 0.7650 0.1476 0.7607 0.6175 0.1793 0.6637 0.7491 0.9094 0.9043 0.8707 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009481767 -857.947651189680 14.69804 -13.17479 1.52325 3.30144 -3.41105 -0.10962 -6.06160 6.75063 0.68903 1.67543 4.25860 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:1.0875,1.7613,-.944;1.4942,1.8237,.0032;1.6571,1.108,-1.5178;2.1885,1.0035,1.6765;-.2955,2.4737,2.7361;-.9348,1.8477,2.3694;-1.1601,.6448,-.6243;.1632,1.338,-.8252;-.1799,2.1882,3.6487;-1.9194,1.1358,-.9548;1.9714,1.9066,1.418;1.1562,2.1246,1.9368;-.8662,-2.8382,-2.2517;-1.4479,-2.3884,-1.6279;-.9275,-3.7656,-2.0019;2.3955,.137,-2.3406;3.3322,.2237,-2.1306;2.1213,-.7441,-1.9654;1.5733,-2.12,-1.2284;.7275,-2.3839,-1.6523;1.3015,-1.7948,-.3635;-1.465,-.2307,.4897;-2.343,-1.2548,.1003;-.2623,-.7852,.9447;-2.0764,.465,1.562; 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 791.0844649367 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 1.916e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.0875,1.7613,-.944;1.4942,1.8237,.0032;1.6571,1.108,-1.5178;2.1885,1.0035,1.6765;-.2955,2.4737,2.7361;-.9348,1.8477,2.3694;-1.1601,.6448,-.6243;.1632,1.338,-.8252;-.1799,2.1882,3.6487;-1.9194,1.1358,-.9548;1.9714,1.9066,1.418;1.1562,2.1246,1.9368;-.8662,-2.8382,-2.2517;-1.4479,-2.3884,-1.6279;-.9275,-3.7656,-2.0019;2.3955,.137,-2.3406;3.3322,.2237,-2.1306;2.1213,-.7441,-1.9654;1.5733,-2.12,-1.2284;.7275,-2.3839,-1.6523;1.3015,-1.7948,-.3635;-1.465,-.2307,.4897;-2.343,-1.2548,.1003;-.2623,-.7852,.9447;-2.0764,.465,1.562; 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 1765 GEPOL Volume 1154.5517 GEPOL Surface-area 856.7966 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02005510 791.08446494 -1649.10452004 -2765.82741639 1116.72289635 -0.07247016 -1710.74633334 852.72627824 2.00620806 51.000089831459 51.000089831459 102.000179662919 -54.244494507714 -4.634105891142 -58.878600398856 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 -681.5326 -681.4900 -681.4303 -531.3395 -530.5469 -530.5123 -530.5014 -530.4846 -530.2010 -530.1990 -191.8573 -35.4428 -34.1632 -34.0967 -31.8395 -30.6886 -30.6037 -30.4107 -30.2015 -29.9644 -29.8754 -17.3082 -17.1587 -17.0506 -16.2960 -16.2439 -16.2326 -16.1262 -15.9348 -15.7215 -15.0724 -14.9336 -13.6362 -13.1101 -13.0017 -12.7792 -12.7062 -12.5773 -12.4630 -12.3256 -12.1456 -11.8510 -11.7746 -11.3808 -11.0332 -10.5068 -10.3890 -10.3138 -10.2810 -10.0991 -10.0689 2.9607 3.6753 4.2861 4.6233 4.9830 5.4811 6.1931 6.4613 6.7887 7.6374 7.8446 8.4204 8.7907 9.3300 9.6891 10.1161 10.4647 11.2040 12.7263 13.4882 13.9879 15.2364 20.8814 21.7140 22.8406 22.8612 23.7717 23.8964 24.0833 24.3322 25.0318 25.2400 25.7214 25.9316 26.2684 26.5561 26.8387 27.1731 27.3155 27.6127 28.2267 28.4072 28.8165 29.1737 30.1325 30.5804 30.7848 31.1312 31.2770 31.6484 31.9431 32.2104 32.3501 32.3676 32.6789 33.1211 33.1835 33.5652 33.7779 34.0233 34.4310 35.0320 35.4300 35.6857 36.3964 36.5273 37.1819 37.5433 38.1199 39.2053 40.7242 41.4089 41.8197 42.7364 44.8588 46.3091 46.6521 46.8650 47.1438 47.7868 47.8453 47.8786 48.0033 48.0168 48.1357 48.2380 48.3141 48.4140 48.5759 48.6910 48.7658 48.8888 49.1683 49.2237 49.3775 49.4219 49.9081 50.0401 50.6127 51.1629 51.6744 52.0811 52.8010 53.3270 53.7351 54.3462 55.0288 56.9357 62.6698 65.3656 66.2086 66.5666 67.0978 67.5586 68.2518 68.8396 69.2642 71.0847 72.9072 73.2055 73.4359 74.3178 74.5782 75.0460 75.8787 78.7557 79.7431 84.1176 87.7999 88.9753 89.3252 270.8398 687.9115 689.2391 692.2605 693.1268 695.7014 696.3605 698.5687 890.4932 891.1133 898.9163 -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 -0.913261 0.505294 0.504134 0.472119 -0.891960 0.476516 -0.772491 0.522496 0.470994 0.484298 -0.902746 0.476791 -0.880976 0.471021 0.470425 -0.906861 0.473362 0.477316 -0.916089 0.464002 0.457854 0.702885 -0.412289 -0.412572 -0.420262 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 8.9133 0.4947 0.4959 0.5279 8.8920 0.5235 8.7725 0.4775 0.5290 0.5157 8.9027 0.5232 8.8810 0.5290 0.5296 8.9069 0.5266 0.5227 8.9161 0.5360 0.5421 4.2971 9.4123 9.4126 9.4203 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 -0.9133 0.5053 0.5041 0.4721 -0.8920 0.4765 -0.7725 0.5225 0.4710 0.4843 -0.9027 0.4768 -0.8810 0.4710 0.4704 -0.9069 0.4734 0.4773 -0.9161 0.4640 0.4579 0.7029 -0.4123 -0.4126 -0.4203 1.6700 0.7713 0.7730 0.7634 1.6630 0.7849 1.8690 0.7499 0.7632 0.7460 1.6674 0.7977 1.6695 0.7797 0.7635 1.6620 0.7609 0.7985 1.6355 0.8092 0.7907 3.6600 0.9866 0.9850 0.9861 1.6700 0.7713 0.7730 0.7634 1.6630 0.7849 1.8690 0.7499 0.7632 0.7460 1.6674 0.7977 1.6695 0.7797 0.7635 1.6620 0.7609 0.7985 1.6355 0.8092 0.7907 3.6600 0.9866 0.9850 0.9861 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5341 0.5228 0.5453 0.2358 0.2479 0.7601 0.7005 0.7649 0.1644 0.1988 0.7364 0.8929 0.6330 0.7310 0.7650 0.1476 0.7607 0.6183 0.1788 0.6638 0.7496 0.9093 0.9044 0.8699 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009468985 -857.947659439965 14.74229 -13.20424 1.53805 3.23541 -3.35355 -0.11814 -6.00942 6.70083 0.69141 1.69044 4.29676 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:1.0875,1.7613,-.944;1.4942,1.8237,.0032;1.6571,1.108,-1.5178;2.1885,1.0035,1.6765;-.2955,2.4737,2.7361;-.9348,1.8477,2.3694;-1.1601,.6448,-.6243;.1632,1.338,-.8252;-.1799,2.1882,3.6487;-1.9194,1.1358,-.9548;1.9714,1.9066,1.418;1.1562,2.1246,1.9368;-.8662,-2.8382,-2.2517;-1.4479,-2.3884,-1.6279;-.9275,-3.7656,-2.0019;2.3955,.137,-2.3406;3.3322,.2237,-2.1306;2.1213,-.7441,-1.9654;1.5733,-2.12,-1.2284;.7275,-2.3839,-1.6523;1.3015,-1.7948,-.3635;-1.465,-.2307,.4897;-2.343,-1.2548,.1003;-.2623,-.7852,.9447;-2.0764,.465,1.562; 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 791.0844649367 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 1.916e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.0875,1.7613,-.944;1.4942,1.8237,.0032;1.6571,1.108,-1.5178;2.1885,1.0035,1.6765;-.2955,2.4737,2.7361;-.9348,1.8477,2.3694;-1.1601,.6448,-.6243;.1632,1.338,-.8252;-.1799,2.1882,3.6487;-1.9194,1.1358,-.9548;1.9714,1.9066,1.418;1.1562,2.1246,1.9368;-.8662,-2.8382,-2.2517;-1.4479,-2.3884,-1.6279;-.9275,-3.7656,-2.0019;2.3955,.137,-2.3406;3.3322,.2237,-2.1306;2.1213,-.7441,-1.9654;1.5733,-2.12,-1.2284;.7275,-2.3839,-1.6523;1.3015,-1.7948,-.3635;-1.465,-.2307,.4897;-2.343,-1.2548,.1003;-.2623,-.7852,.9447;-2.0764,.465,1.562; 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 1765 GEPOL Volume 1154.5517 GEPOL Surface-area 856.7966 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02002540 791.08446494 -1649.10449034 -2765.82586103 1116.72137069 -0.07246883 -1710.74442284 852.72439744 2.00621025 51.000089836453 51.000089836453 102.000179672906 -54.244440584380 -4.634103807198 -58.878544391578 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 -681.5340 -681.4868 -681.4299 -531.3457 -530.5283 -530.5118 -530.4992 -530.4855 -530.2039 -530.1964 -191.8573 -35.4425 -34.1625 -34.0968 -31.8410 -30.6862 -30.6029 -30.4105 -30.1984 -29.9646 -29.8754 -17.3086 -17.1598 -17.0515 -16.2960 -16.2397 -16.2323 -16.1256 -15.9341 -15.7215 -15.0723 -14.9333 -13.6360 -13.1097 -13.0001 -12.7785 -12.7056 -12.5768 -12.4635 -12.3240 -12.1453 -11.8505 -11.7741 -11.3805 -11.0342 -10.5051 -10.3865 -10.3127 -10.2802 -10.0992 -10.0691 2.9610 3.6758 4.2861 4.6233 4.9835 5.4816 6.1932 6.4612 6.7889 7.6375 7.8448 8.4208 8.7922 9.3299 9.6895 10.1159 10.4648 11.2038 12.7260 13.4881 13.9879 15.2364 20.8814 21.7146 22.8399 22.8615 23.7723 23.8964 24.0835 24.3329 25.0320 25.2402 25.7214 25.9324 26.2688 26.5578 26.8394 27.1739 27.3158 27.6129 28.2273 28.4076 28.8164 29.1739 30.1328 30.5806 30.7857 31.1314 31.2779 31.6494 31.9438 32.2110 32.3504 32.3678 32.6797 33.1211 33.1835 33.5653 33.7787 34.0246 34.4313 35.0322 35.4296 35.6865 36.3966 36.5274 37.1821 37.5433 38.1201 39.2053 40.7241 41.4094 41.8196 42.7367 44.8586 46.3089 46.6519 46.8640 47.1428 47.7872 47.8486 47.8792 48.0036 48.0175 48.1368 48.2387 48.3162 48.4153 48.5767 48.6916 48.7662 48.8897 49.1684 49.2250 49.3774 49.4220 49.9088 50.0389 50.6133 51.1631 51.6744 52.0818 52.8014 53.3288 53.7350 54.3465 55.0293 56.9357 62.6694 65.3660 66.2085 66.5665 67.0983 67.5586 68.2523 68.8430 69.2643 71.0844 72.9076 73.2054 73.4361 74.3179 74.5793 75.0479 75.8791 78.7555 79.7419 84.1172 87.7999 88.9757 89.3251 270.8398 687.9133 689.2447 692.2599 693.1281 695.7079 696.3610 698.5656 890.4943 891.1133 898.9171 -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 -0.913359 0.505283 0.504156 0.472027 -0.891966 0.476521 -0.772527 0.522525 0.470984 0.484313 -0.902495 0.476706 -0.880947 0.471015 0.470404 -0.906869 0.473367 0.477316 -0.916057 0.463987 0.457836 0.702880 -0.412284 -0.412544 -0.420274 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 8.9134 0.4947 0.4958 0.5280 8.8920 0.5235 8.7725 0.4775 0.5290 0.5157 8.9025 0.5233 8.8809 0.5290 0.5296 8.9069 0.5266 0.5227 8.9161 0.5360 0.5422 4.2971 9.4123 9.4125 9.4203 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 -0.9134 0.5053 0.5042 0.4720 -0.8920 0.4765 -0.7725 0.5225 0.4710 0.4843 -0.9025 0.4767 -0.8809 0.4710 0.4704 -0.9069 0.4734 0.4773 -0.9161 0.4640 0.4578 0.7029 -0.4123 -0.4125 -0.4203 1.6698 0.7714 0.7730 0.7635 1.6630 0.7849 1.8690 0.7499 0.7632 0.7460 1.6677 0.7978 1.6696 0.7797 0.7635 1.6620 0.7609 0.7985 1.6356 0.8093 0.7907 3.6600 0.9866 0.9850 0.9861 1.6698 0.7714 0.7730 0.7635 1.6630 0.7849 1.8690 0.7499 0.7632 0.7460 1.6677 0.7978 1.6696 0.7797 0.7635 1.6620 0.7609 0.7985 1.6356 0.8093 0.7907 3.6600 0.9866 0.9850 0.9861 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5341 0.5228 0.5453 0.2359 0.2479 0.7602 0.7005 0.7649 0.1643 0.1988 0.7364 0.8929 0.6331 0.7310 0.7650 0.1476 0.7607 0.6183 0.1788 0.6638 0.7496 0.9093 0.9044 0.8698 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009468985 -857.947629741179 14.74229 -13.20406 1.53823 3.23541 -3.35346 -0.11806 -6.00942 6.70086 0.69143 1.69061 4.29719