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:.3455,1.9924,1.0833;.9708,1.2275,1.386;.5312,2.2006,.0805;2.0848,-.3968,1.0038;2.4628,.8104,-2.3835;2.4749,.0741,-1.7351;-1.997,1.0062,1.1708;-.6069,1.6209,1.1414;2.0216,.4452,-3.1573;-2.3,.9424,2.0833;1.8162,.0782,1.8283;1.2125,-.5274,2.274;.2922,-2.7659,-.7475;-.1155,-2.5091,-1.581;-.2996,-2.3975,-.0773;.7396,2.5332,-1.3341;1.3917,1.8966,-1.7337;-.0974,2.3352,-1.7699;2.4129,-1.1491,-.4806;3.2037,-1.6977,-.4401;1.6567,-1.7748,-.61;-2.1613,-.2383,.432;-1.4776,-1.3089,1.0739;-3.5109,-.5943,.32;-1.6187,-.0511,-.8415; 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 794.1211279251 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.134e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3455,1.9924,1.0833;.9708,1.2275,1.386;.5312,2.2006,.0805;2.0848,-.3968,1.0038;2.4628,.8104,-2.3835;2.4749,.0741,-1.7351;-1.997,1.0062,1.1708;-.6069,1.6209,1.1414;2.0216,.4452,-3.1573;-2.3,.9424,2.0833;1.8162,.0782,1.8283;1.2125,-.5274,2.274;.2922,-2.7659,-.7475;-.1155,-2.5091,-1.581;-.2996,-2.3975,-.0773;.7396,2.5332,-1.3341;1.3917,1.8966,-1.7337;-.0974,2.3352,-1.7699;2.4129,-1.1491,-.4806;3.2037,-1.6977,-.4401;1.6567,-1.7748,-.61;-2.1613,-.2383,.432;-1.4776,-1.3089,1.0739;-3.5109,-.5943,.32;-1.6187,-.0511,-.8415; 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 1780 GEPOL Volume 1156.1175 GEPOL Surface-area 867.8511 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02457327 794.12112793 -1652.14570120 -2771.57099046 1119.42528926 -0.07831319 -1710.73647492 852.71190165 2.00623032 50.999988613222 50.999988613222 101.999977226444 -54.244211648595 -4.637197652310 -58.881409300905 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 -681.4601 -681.3043 -681.2228 -531.3433 -530.5902 -530.5530 -530.5215 -530.4986 -530.2255 -530.1744 -191.7434 -35.2970 -34.0267 -33.9501 -31.8302 -30.8028 -30.5755 -30.4364 -30.1546 -29.9311 -29.8574 -17.1794 -17.1252 -17.0091 -16.3579 -16.2674 -16.2063 -16.1839 -16.0295 -15.7028 -14.9448 -14.7911 -13.5203 -13.3383 -13.0073 -12.8131 -12.6205 -12.5224 -12.4288 -12.2673 -11.8965 -11.7931 -11.6963 -11.2512 -11.0008 -10.4942 -10.4418 -10.3554 -10.3024 -10.1029 -10.0212 2.8958 4.0548 4.2051 4.5446 5.0275 5.3157 6.5342 6.8881 7.4090 7.7713 7.8656 8.3359 8.7153 9.1577 9.5773 9.9578 10.3426 10.5003 12.7497 12.9777 13.6670 15.2020 20.5072 21.8984 22.9322 23.2361 23.2938 23.6496 23.9337 24.2353 24.6357 25.3680 25.6467 26.0505 26.3455 26.5460 26.6963 27.0740 27.7919 27.9607 28.2976 29.0974 29.2678 29.7309 30.4039 30.8051 31.1723 31.3244 31.5157 31.8147 32.1001 32.4253 32.6809 32.8448 32.9078 33.2838 33.5161 33.6017 33.7541 34.2579 34.8070 35.2292 35.5155 35.7233 36.0442 36.3610 37.0035 37.4248 37.6739 37.9617 38.7571 40.2045 41.2372 42.2317 45.0392 46.2890 46.5810 46.8855 47.0034 47.4529 47.7366 47.7934 47.9876 48.0876 48.1397 48.1658 48.2631 48.3733 48.4735 48.5266 48.6819 48.7172 49.1913 49.2579 49.3334 49.4735 49.5859 50.0273 51.1406 51.4638 51.7840 52.3482 52.8731 53.1312 53.2917 54.0367 54.3672 56.5588 62.5810 66.0880 66.7627 66.8953 67.6891 67.8292 68.6788 69.2351 69.5983 70.9064 73.0474 73.2347 73.9884 74.4817 75.0178 75.4305 75.8696 78.7915 79.3193 83.4553 87.3524 89.0136 89.1159 270.5953 687.9417 689.6508 692.3966 694.5144 695.6882 695.8681 698.6323 890.1118 891.0404 898.6697 -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 -0.913400 0.505341 0.506912 0.480706 -0.908612 0.471096 -0.770146 0.520892 0.463529 0.481507 -0.903057 0.472640 -0.887880 0.470413 0.473972 -0.908200 0.477138 0.471445 -0.892537 0.476976 0.479977 0.683809 -0.428544 -0.409638 -0.414339 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 0.4931 0.5193 8.9086 0.5289 8.7701 0.4791 0.5365 0.5185 8.9031 0.5274 8.8879 0.5296 0.5260 8.9082 0.5229 0.5286 8.8925 0.5230 0.5200 4.3162 9.4285 9.4096 9.4143 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 0.5069 0.4807 -0.9086 0.4711 -0.7701 0.5209 0.4635 0.4815 -0.9031 0.4726 -0.8879 0.4704 0.4740 -0.9082 0.4771 0.4714 -0.8925 0.4770 0.4800 0.6838 -0.4285 -0.4096 -0.4143 1.6711 0.7714 0.7679 0.7927 1.6446 0.7997 1.8719 0.7538 0.7698 0.7482 1.6683 0.7637 1.6706 0.7646 0.7879 1.6584 0.8000 0.7649 1.7110 0.7571 0.7934 3.6905 0.9755 0.9865 0.9763 1.6711 0.7714 0.7679 0.7927 1.6446 0.7997 1.8719 0.7538 0.7698 0.7482 1.6683 0.7637 1.6706 0.7646 0.7879 1.6584 0.8000 0.7649 1.7110 0.7571 0.7934 3.6905 0.9755 0.9865 0.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5346 0.5231 0.5399 0.2357 0.2434 0.6357 0.1552 0.6634 0.7703 0.1811 0.1353 0.2086 0.7390 0.8866 0.7584 0.7628 0.7062 0.1675 0.6183 0.7589 0.7557 0.6229 0.8540 0.9561 0.9287 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009578010 -857.950635337500 21.20108 -18.66109 2.53998 3.28654 -4.29498 -1.00844 -3.70199 3.13077 -0.57122 2.79191 7.09647 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:.3472,1.9903,1.0835;.9707,1.2216,1.3792;.5358,2.2094,.0835;2.0852,-.3988,1.0055;2.4605,.8103,-2.3828;2.4716,.0745,-1.7341;-1.9952,1.006,1.1707;-.6065,1.6207,1.1366;2.0202,.4453,-3.1568;-2.2965,.9417,2.0837;1.8152,.0753,1.8302;1.2099,-.5302,2.2738;.2952,-2.7669,-.7396;-.1015,-2.5242,-1.5835;-.3057,-2.3866,-.0834;.7402,2.5351,-1.3342;1.391,1.8969,-1.7338;-.0969,2.3397,-1.7705;2.4127,-1.1477,-.4798;3.2037,-1.6959,-.4413;1.6561,-1.773,-.6092;-2.1632,-.2383,.4326;-1.4789,-1.3088,1.0736;-3.5136,-.5924,.3245;-1.6248,-.052,-.8429; 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 794.0699026642 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.129e-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 0.027 sec Total time needed 0.040 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:.3472,1.9903,1.0835;.9707,1.2216,1.3792;.5358,2.2094,.0835;2.0852,-.3988,1.0055;2.4605,.8103,-2.3828;2.4716,.0745,-1.7341;-1.9952,1.006,1.1707;-.6065,1.6207,1.1366;2.0202,.4453,-3.1568;-2.2965,.9417,2.0837;1.8152,.0753,1.8302;1.2099,-.5302,2.2738;.2952,-2.7669,-.7396;-.1015,-2.5242,-1.5835;-.3057,-2.3866,-.0834;.7402,2.5351,-1.3342;1.391,1.8969,-1.7338;-.0969,2.3397,-1.7705;2.4127,-1.1477,-.4798;3.2037,-1.6959,-.4413;1.6561,-1.773,-.6092;-2.1632,-.2383,.4326;-1.4789,-1.3088,1.0736;-3.5136,-.5924,.3245;-1.6248,-.052,-.8429; 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 1780 GEPOL Volume 1155.8097 GEPOL Surface-area 867.5010 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02466487 794.06990266 -1652.09456753 -2771.46899288 1119.37442535 -0.07838729 -1710.73776536 852.71310049 2.00622902 50.999993485794 50.999993485794 101.999986971588 -54.244324203479 -4.637276543993 -58.881600747472 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 -681.4661 -681.3056 -681.2241 -531.3427 -530.5877 -530.5524 -530.5343 -530.4942 -530.2244 -530.1748 -191.7445 -35.3006 -34.0319 -33.9519 -31.8286 -30.8031 -30.5743 -30.4341 -30.1531 -29.9310 -29.8598 -17.1816 -17.1248 -17.0116 -16.3596 -16.2675 -16.2066 -16.1830 -16.0337 -15.7047 -14.9486 -14.7922 -13.5208 -13.3389 -13.0099 -12.8142 -12.6201 -12.5231 -12.4278 -12.2677 -11.8974 -11.7967 -11.6981 -11.2540 -11.0042 -10.4921 -10.4416 -10.3563 -10.2988 -10.1028 -10.0225 2.8967 4.0549 4.2044 4.5467 5.0292 5.3178 6.5357 6.8872 7.4113 7.7524 7.8710 8.3412 8.7218 9.1741 9.5791 9.9739 10.3425 10.5099 12.7529 12.9804 13.6713 15.2088 20.5136 21.9019 22.9246 23.2393 23.2825 23.6604 23.9307 24.2400 24.6328 25.3623 25.6546 26.0493 26.3414 26.5363 26.6962 27.0704 27.7898 27.9659 28.2785 29.0972 29.2679 29.7446 30.3970 30.8041 31.1843 31.3261 31.5143 31.8145 32.1224 32.4132 32.6932 32.8552 32.9051 33.2823 33.5253 33.5933 33.7493 34.2579 34.8087 35.2257 35.5212 35.7265 36.0378 36.3344 36.9931 37.4354 37.6601 37.9768 38.7356 40.1888 41.2384 42.2470 45.0463 46.2689 46.5927 46.8823 47.0005 47.4595 47.7356 47.8073 47.9883 48.0881 48.1371 48.1689 48.2641 48.3749 48.4745 48.5328 48.6844 48.7197 49.1876 49.2639 49.3282 49.4755 49.5796 50.0295 51.1624 51.4669 51.7928 52.3450 52.8797 53.1129 53.3217 54.0395 54.3582 56.5544 62.5784 66.0908 66.7955 66.9358 67.7021 67.8429 68.6792 69.2374 69.6100 70.9057 73.0368 73.2205 74.0064 74.5072 75.0346 75.4573 75.8878 78.7941 79.3523 83.4564 87.3690 89.0116 89.1104 270.5943 687.9684 689.6614 692.4223 694.5176 695.7014 695.8779 698.6303 890.1095 891.0419 898.6752 -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 -0.913686 0.505249 0.507026 0.480774 -0.908681 0.471182 -0.770042 0.521107 0.463516 0.481601 -0.903078 0.472611 -0.888449 0.470434 0.474324 -0.908429 0.477134 0.471388 -0.892671 0.476972 0.480084 0.684033 -0.428299 -0.409557 -0.414544 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 8.9137 0.4948 0.4930 0.5192 8.9087 0.5288 8.7700 0.4789 0.5365 0.5184 8.9031 0.5274 8.8884 0.5296 0.5257 8.9084 0.5229 0.5286 8.8927 0.5230 0.5199 4.3160 9.4283 9.4096 9.4145 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 -0.9137 0.5052 0.5070 0.4808 -0.9087 0.4712 -0.7700 0.5211 0.4635 0.4816 -0.9031 0.4726 -0.8884 0.4704 0.4743 -0.9084 0.4771 0.4714 -0.8927 0.4770 0.4801 0.6840 -0.4283 -0.4096 -0.4145 1.6708 0.7714 0.7680 0.7926 1.6445 0.7996 1.8720 0.7535 0.7698 0.7481 1.6683 0.7637 1.6700 0.7645 0.7878 1.6580 0.7999 0.7650 1.7109 0.7571 0.7933 3.6901 0.9760 0.9866 0.9760 1.6708 0.7714 0.7680 0.7926 1.6445 0.7996 1.8720 0.7535 0.7698 0.7481 1.6683 0.7637 1.6700 0.7645 0.7878 1.6580 0.7999 0.7650 1.7109 0.7571 0.7933 3.6901 0.9760 0.9866 0.9760 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5343 0.5235 0.5394 0.2360 0.2430 0.6355 0.1553 0.6631 0.7703 0.1813 0.1355 0.2087 0.7389 0.8867 0.7585 0.7630 0.7050 0.1680 0.6181 0.7590 0.7557 0.6223 0.8535 0.9563 0.9287 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009577093 -857.950680887481 21.22756 -18.68257 2.54499 3.28848 -4.29384 -1.00535 -3.73041 3.12811 -0.60229 2.80187 7.12179 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:.3479,1.9878,1.0812;.9718,1.2217,1.3819;.5336,2.2014,.08;2.0852,-.4007,1.0048;2.4564,.8098,-2.3831;2.4674,.0752,-1.7331;-1.9932,1.0061,1.1705;-.6055,1.6171,1.1383;2.0154,.4445,-3.1564;-2.2923,.9407,2.0841;1.8146,.0722,1.8301;1.2079,-.5332,2.272;.2991,-2.7675,-.7282;-.0832,-2.546,-1.5858;-.3128,-2.3698,-.0912;.7451,2.5402,-1.3335;1.3929,1.9001,-1.7348;-.0922,2.3519,-1.7725;2.4125,-1.146,-.4801;3.2051,-1.692,-.4433;1.6566,-1.7735,-.6037;-2.1665,-.2375,.4327;-1.4815,-1.3089,1.0708;-3.518,-.589,.3303;-1.6338,-.0527,-.8457; 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 793.9914214188 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.122e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.028 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:.3479,1.9878,1.0812;.9718,1.2217,1.3819;.5336,2.2014,.08;2.0852,-.4007,1.0048;2.4564,.8098,-2.3831;2.4674,.0752,-1.7331;-1.9932,1.0061,1.1705;-.6055,1.6171,1.1383;2.0154,.4445,-3.1564;-2.2923,.9407,2.0841;1.8146,.0722,1.8301;1.2079,-.5332,2.272;.2991,-2.7675,-.7282;-.0832,-2.546,-1.5858;-.3128,-2.3698,-.0912;.7451,2.5402,-1.3335;1.3929,1.9001,-1.7348;-.0922,2.3519,-1.7725;2.4125,-1.146,-.4801;3.2051,-1.692,-.4433;1.6566,-1.7735,-.6037;-2.1665,-.2375,.4327;-1.4815,-1.3089,1.0708;-3.518,-.589,.3303;-1.6338,-.0527,-.8457; 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 1784 GEPOL Volume 1155.5862 GEPOL Surface-area 867.1038 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02475633 793.99142142 -1652.01617775 -2771.31199350 1119.29581575 -0.07863000 -1710.73921379 852.71445746 2.00622752 50.999999954221 50.999999954221 101.999999908443 -54.244493461142 -4.637420854179 -58.881914315322 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4768 -681.3076 -681.2267 -531.3369 -530.5858 -530.5474 -530.5418 -530.4935 -530.2224 -530.1806 -191.7492 -35.3068 -34.0395 -33.9553 -31.8274 -30.8017 -30.5740 -30.4255 -30.1498 -29.9298 -29.8652 -17.1866 -17.1280 -17.0083 -16.3629 -16.2660 -16.2066 -16.1787 -16.0377 -15.7081 -14.9541 -14.7941 -13.5201 -13.3385 -13.0122 -12.8157 -12.6210 -12.5235 -12.4310 -12.2665 -11.8961 -11.7997 -11.7011 -11.2583 -11.0099 -10.4929 -10.4380 -10.3534 -10.2983 -10.1016 -10.0268 2.8988 4.0552 4.2038 4.5511 5.0301 5.3207 6.5372 6.8891 7.4114 7.7305 7.8781 8.3484 8.7257 9.2020 9.5948 9.9901 10.3525 10.5101 12.7502 12.9826 13.6766 15.2128 20.5086 21.9022 22.9146 23.2437 23.2975 23.6628 23.9307 24.2437 24.6301 25.3618 25.6619 26.0525 26.3362 26.5367 26.6967 27.0634 27.7838 27.9621 28.2516 29.0966 29.2650 29.7537 30.4134 30.8080 31.2006 31.3318 31.5145 31.8135 32.1506 32.4098 32.7067 32.8699 32.9084 33.2865 33.5329 33.5755 33.7379 34.2594 34.8101 35.2156 35.5186 35.7024 36.0103 36.2896 36.9879 37.4360 37.6508 37.9708 38.7310 40.1861 41.2610 42.2508 45.0423 46.2557 46.5947 46.8926 47.0111 47.4716 47.7426 47.8228 47.9941 48.0916 48.1375 48.1723 48.2703 48.3827 48.4778 48.5345 48.6830 48.7059 49.1855 49.2620 49.3198 49.4890 49.6011 50.0396 51.1487 51.4686 51.8148 52.3350 52.8672 53.1295 53.3556 54.0376 54.3529 56.5279 62.5711 66.0890 66.8197 67.0036 67.7213 67.8617 68.6910 69.2569 69.6320 70.8965 73.0325 73.2135 74.0120 74.5335 75.0802 75.5022 75.9309 78.8062 79.3741 83.4641 87.3785 89.0025 89.1100 270.5881 688.0081 689.6704 692.4866 694.5307 695.7167 695.9093 698.6511 890.1073 891.0390 898.6714 -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 -0.913804 0.505161 0.506871 0.480753 -0.908862 0.471326 -0.769841 0.521158 0.463543 0.481785 -0.903302 0.472498 -0.889187 0.470422 0.474841 -0.908513 0.477239 0.471398 -0.892934 0.476968 0.480273 0.684411 -0.428054 -0.409440 -0.414711 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 8.9138 0.4948 0.4931 0.5192 8.9089 0.5287 8.7698 0.4788 0.5365 0.5182 8.9033 0.5275 8.8892 0.5296 0.5252 8.9085 0.5228 0.5286 8.8929 0.5230 0.5197 4.3156 9.4281 9.4094 9.4147 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 -0.9138 0.5052 0.5069 0.4808 -0.9089 0.4713 -0.7698 0.5212 0.4635 0.4818 -0.9033 0.4725 -0.8892 0.4704 0.4748 -0.9085 0.4772 0.4714 -0.8929 0.4770 0.4803 0.6844 -0.4281 -0.4094 -0.4147 1.6703 0.7717 0.7681 0.7926 1.6443 0.7995 1.8724 0.7534 0.7698 0.7479 1.6680 0.7638 1.6692 0.7643 0.7877 1.6579 0.7998 0.7648 1.7107 0.7571 0.7931 3.6895 0.9765 0.9868 0.9757 1.6703 0.7717 0.7681 0.7926 1.6443 0.7995 1.8724 0.7534 0.7698 0.7479 1.6680 0.7638 1.6692 0.7643 0.7877 1.6579 0.7998 0.7648 1.7107 0.7571 0.7931 3.6895 0.9765 0.9868 0.9757 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5347 0.5233 0.5389 0.2359 0.2433 0.6351 0.1557 0.6627 0.7702 0.1815 0.1357 0.2092 0.7388 0.8868 0.7585 0.7632 0.7032 0.1687 0.6178 0.7591 0.7557 0.6214 0.8525 0.9566 0.9290 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009575486 -857.950696271747 21.26795 -18.71943 2.54852 3.27890 -4.29193 -1.01303 -3.74614 3.12171 -0.62443 2.81267 7.14923 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:.3479,1.988,1.0814;.9717,1.2218,1.3825;.535,2.2028,.0807;2.0854,-.4008,1.0048;2.4556,.8095,-2.3834;2.4674,.0748,-1.7333;-1.9928,1.0056,1.1701;-.6056,1.6171,1.1371;2.0138,.4441,-3.1563;-2.2918,.9401,2.0838;1.8144,.0719,1.8301;1.2077,-.5337,2.2717;.2989,-2.7665,-.7292;-.0872,-2.5426,-1.583;-.3094,-2.3721,-.0881;.7449,2.5406,-1.3335;1.3929,1.9003,-1.7346;-.0925,2.3515,-1.7719;2.4129,-1.1461,-.4799;3.2058,-1.6915,-.4431;1.6572,-1.7743,-.6029;-2.1665,-.2376,.4315;-1.4815,-1.3099,1.0683;-3.5181,-.589,.3295;-1.6337,-.0522,-.8467; 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 794.0176833988 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.122e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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:.3479,1.988,1.0814;.9717,1.2218,1.3825;.535,2.2028,.0807;2.0854,-.4008,1.0048;2.4556,.8095,-2.3834;2.4674,.0748,-1.7333;-1.9928,1.0056,1.1701;-.6056,1.6171,1.1371;2.0138,.4441,-3.1563;-2.2918,.9401,2.0838;1.8144,.0719,1.8301;1.2077,-.5337,2.2717;.2989,-2.7665,-.7292;-.0872,-2.5426,-1.583;-.3094,-2.3721,-.0881;.7449,2.5406,-1.3335;1.3929,1.9003,-1.7346;-.0925,2.3515,-1.7719;2.4129,-1.1461,-.4799;3.2058,-1.6915,-.4431;1.6572,-1.7743,-.6029;-2.1665,-.2376,.4315;-1.4815,-1.3099,1.0683;-3.5181,-.589,.3295;-1.6337,-.0522,-.8467; 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 1785 GEPOL Volume 1155.5408 GEPOL Surface-area 867.0803 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02479598 794.01768340 -1652.04247938 -2771.36313512 1119.32065574 -0.07854818 -1710.74099194 852.71619596 2.00622552 50.999999440985 50.999999440985 101.999998881970 -54.244614652696 -4.637434351241 -58.882049003936 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 -681.4790 -681.3058 -681.2265 -531.3361 -530.5840 -530.5464 -530.5455 -530.4892 -530.2237 -530.1832 -191.7492 -35.3065 -34.0383 -33.9557 -31.8255 -30.8050 -30.5719 -30.4348 -30.1509 -29.9290 -29.8648 -17.1867 -17.1273 -17.0081 -16.3632 -16.2649 -16.2053 -16.1926 -16.0359 -15.7089 -14.9538 -14.7947 -13.5201 -13.3409 -13.0122 -12.8172 -12.6198 -12.5228 -12.4300 -12.2675 -11.8959 -11.7989 -11.7007 -11.2581 -11.0106 -10.4909 -10.4372 -10.3590 -10.2973 -10.1010 -10.0277 2.8997 4.0559 4.2044 4.5543 5.0300 5.3200 6.5457 6.8908 7.4096 7.7364 7.8771 8.3452 8.7245 9.1978 9.5926 9.9889 10.3525 10.5118 12.7469 12.9788 13.6780 15.2094 20.5096 21.9040 22.9164 23.2428 23.2943 23.6610 23.9308 24.2421 24.6273 25.3605 25.6589 26.0505 26.3399 26.5364 26.6946 27.0659 27.7818 27.9634 28.2577 29.0969 29.2654 29.7529 30.4098 30.8079 31.2030 31.3308 31.5201 31.8128 32.1507 32.4152 32.7033 32.8691 32.9055 33.2871 33.5321 33.5790 33.7404 34.2589 34.8107 35.2154 35.5191 35.7075 36.0144 36.2933 36.9922 37.4377 37.6551 37.9718 38.7329 40.1863 41.2569 42.2438 45.0374 46.2674 46.5937 46.8908 47.0111 47.4683 47.7419 47.8169 47.9945 48.0917 48.1369 48.1718 48.2683 48.3829 48.4727 48.5332 48.6831 48.7068 49.1860 49.2620 49.3209 49.4867 49.5965 50.0400 51.1484 51.4662 51.8128 52.3344 52.8666 53.1283 53.3492 54.0365 54.3516 56.5278 62.5701 66.0847 66.8228 67.0138 67.7183 67.8575 68.6888 69.2606 69.6257 70.8951 73.0619 73.2388 74.0093 74.5270 75.0812 75.5002 75.9301 78.8012 79.3772 83.4614 87.3699 89.0038 89.1140 270.5887 688.0062 689.6700 692.4807 694.5253 695.7144 695.9072 698.6472 890.1080 891.0379 898.6665 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 -0.913854 0.505168 0.506851 0.480737 -0.908877 0.471326 -0.769910 0.521197 0.463562 0.481806 -0.903309 0.472490 -0.889127 0.470446 0.474722 -0.908492 0.477222 0.471376 -0.892927 0.476957 0.480337 0.684480 -0.428122 -0.409424 -0.414635 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 8.9139 0.4948 0.4931 0.5193 8.9089 0.5287 8.7699 0.4788 0.5364 0.5182 8.9033 0.5275 8.8891 0.5296 0.5253 8.9085 0.5228 0.5286 8.8929 0.5230 0.5197 4.3155 9.4281 9.4094 9.4146 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 -0.9139 0.5052 0.5069 0.4807 -0.9089 0.4713 -0.7699 0.5212 0.4636 0.4818 -0.9033 0.4725 -0.8891 0.4704 0.4747 -0.9085 0.4772 0.4714 -0.8929 0.4770 0.4803 0.6845 -0.4281 -0.4094 -0.4146 1.6702 0.7717 0.7682 0.7927 1.6443 0.7995 1.8723 0.7533 0.7698 0.7479 1.6680 0.7638 1.6692 0.7643 0.7879 1.6580 0.7998 0.7648 1.7107 0.7571 0.7930 3.6894 0.9764 0.9868 0.9758 1.6702 0.7717 0.7682 0.7927 1.6443 0.7995 1.8723 0.7533 0.7698 0.7479 1.6680 0.7638 1.6692 0.7643 0.7879 1.6580 0.7998 0.7648 1.7107 0.7571 0.7930 3.6894 0.9764 0.9868 0.9758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5347 0.5233 0.5388 0.2358 0.2433 0.6351 0.1558 0.6627 0.7702 0.1815 0.1357 0.2092 0.7387 0.8867 0.7585 0.7631 0.7033 0.1687 0.6178 0.7591 0.7557 0.6213 0.8524 0.9566 0.9291 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009575890 -857.950741135419 21.26876 -18.71938 2.54939 3.27989 -4.29306 -1.01318 -3.72937 3.11468 -0.61469 2.81136 7.14591 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:.3491,1.9866,1.0816;.9725,1.22,1.3825;.5383,2.2051,.0821;2.0866,-.4027,1.0055;2.4511,.809,-2.3842;2.4638,.0741,-1.7338;-1.9908,1.0049,1.1686;-.6049,1.6153,1.135;2.0076,.4436,-3.1565;-2.2887,.9388,2.0827;1.814,.069,1.831;1.206,-.537,2.2703;.3009,-2.7645,-.7211;-.0812,-2.5544,-1.5789;-.3105,-2.3639,-.088;.7463,2.5439,-1.3325;1.3924,1.9022,-1.7349;-.0921,2.3581,-1.7708;2.4142,-1.145,-.4793;3.2079,-1.6897,-.4442;1.6586,-1.7745,-.5999;-2.1682,-.2372,.4285;-1.483,-1.3118,1.0618;-3.5203,-.5867,.3302;-1.6374,-.0515,-.8504; 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 794.0455692410 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.117e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.041 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:.3491,1.9866,1.0816;.9725,1.22,1.3825;.5383,2.2051,.0821;2.0866,-.4027,1.0055;2.4511,.809,-2.3842;2.4638,.0741,-1.7338;-1.9908,1.0049,1.1686;-.6049,1.6153,1.135;2.0076,.4436,-3.1565;-2.2887,.9388,2.0827;1.814,.069,1.831;1.206,-.537,2.2703;.3009,-2.7645,-.7211;-.0812,-2.5544,-1.5789;-.3105,-2.3639,-.088;.7463,2.5439,-1.3325;1.3924,1.9022,-1.7349;-.0921,2.3581,-1.7708;2.4142,-1.145,-.4793;3.2079,-1.6897,-.4442;1.6586,-1.7745,-.5999;-2.1682,-.2372,.4285;-1.483,-1.3118,1.0618;-3.5203,-.5867,.3302;-1.6374,-.0515,-.8504; 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 1786 GEPOL Volume 1155.2389 GEPOL Surface-area 866.6177 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02482041 794.04556924 -1652.07038965 -2771.42143535 1119.35104570 -0.07851901 -1710.74118529 852.71636489 2.00622535 51.000004276265 51.000004276265 102.000008552530 -54.244917657614 -4.637534504681 -58.882452162295 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 -681.4832 -681.3094 -681.2303 -531.3344 -530.5850 -530.5437 -530.5224 -530.4886 -530.2249 -530.1869 -191.7543 -35.3108 -34.0414 -33.9605 -31.8215 -30.8052 -30.5684 -30.4352 -30.1488 -29.9259 -29.8653 -17.1901 -17.1268 -17.0074 -16.3648 -16.2616 -16.2073 -16.2008 -16.0336 -15.7113 -14.9564 -14.7976 -13.5203 -13.3416 -13.0128 -12.8192 -12.6185 -12.5222 -12.4305 -12.2639 -11.8939 -11.7993 -11.7043 -11.2617 -11.0131 -10.4892 -10.4354 -10.3544 -10.2953 -10.0998 -10.0306 2.9034 4.0570 4.2049 4.5648 5.0299 5.3186 6.5664 6.8935 7.4059 7.7300 7.8787 8.3448 8.7244 9.2090 9.5936 9.9999 10.3546 10.5153 12.7372 12.9705 13.6873 15.2066 20.5113 21.9081 22.9098 23.2503 23.2930 23.6648 23.9300 24.2422 24.6239 25.3559 25.6594 26.0495 26.3428 26.5325 26.6905 27.0654 27.7756 27.9666 28.2523 29.0955 29.2652 29.7602 30.4110 30.8078 31.2129 31.3305 31.5280 31.8084 32.1799 32.4188 32.7096 32.8724 32.9027 33.2921 33.5375 33.5781 33.7393 34.2568 34.8152 35.2063 35.5194 35.7094 36.0059 36.2734 36.9977 37.4401 37.6576 37.9731 38.7233 40.1817 41.2562 42.2363 45.0280 46.2803 46.5927 46.8870 47.0141 47.4722 47.7439 47.8230 47.9970 48.0929 48.1371 48.1717 48.2710 48.3855 48.4723 48.5359 48.6836 48.7052 49.1821 49.2624 49.3190 49.4908 49.6016 50.0435 51.1488 51.4620 51.8216 52.3294 52.8615 53.1261 53.3770 54.0341 54.3438 56.5145 62.5598 66.0774 66.8261 67.1134 67.7262 67.8591 68.6876 69.2685 69.6224 70.8871 73.0938 73.3044 74.0078 74.5274 75.0993 75.5184 75.9410 78.7875 79.3968 83.4599 87.3626 88.9925 89.1237 270.5825 688.0393 689.6710 692.5259 694.5228 695.7154 695.9169 698.6450 890.1092 891.0322 898.6580 -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 -0.914067 0.505116 0.506849 0.480715 -0.908910 0.471340 -0.769984 0.521322 0.463575 0.481935 -0.903412 0.472420 -0.889652 0.470342 0.474998 -0.908611 0.477244 0.471331 -0.893066 0.476942 0.480532 0.684966 -0.428175 -0.409254 -0.414496 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 8.9141 0.4949 0.4932 0.5193 8.9089 0.5287 8.7700 0.4787 0.5364 0.5181 8.9034 0.5276 8.8897 0.5297 0.5250 8.9086 0.5228 0.5287 8.8931 0.5231 0.5195 4.3150 9.4282 9.4093 9.4145 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 -0.9141 0.5051 0.5068 0.4807 -0.9089 0.4713 -0.7700 0.5213 0.4636 0.4819 -0.9034 0.4724 -0.8897 0.4703 0.4750 -0.9086 0.4772 0.4713 -0.8931 0.4769 0.4805 0.6850 -0.4282 -0.4093 -0.4145 1.6700 0.7717 0.7682 0.7927 1.6442 0.7995 1.8723 0.7530 0.7697 0.7478 1.6678 0.7639 1.6686 0.7643 0.7880 1.6578 0.7998 0.7649 1.7107 0.7571 0.7927 3.6886 0.9766 0.9870 0.9760 1.6700 0.7717 0.7682 0.7927 1.6442 0.7995 1.8723 0.7530 0.7697 0.7478 1.6678 0.7639 1.6686 0.7643 0.7880 1.6578 0.7998 0.7649 1.7107 0.7571 0.7927 3.6886 0.9766 0.9870 0.9760 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.5348 0.5235 0.5383 0.2358 0.2432 0.6348 0.1560 0.6625 0.7702 0.1816 0.1359 0.2094 0.7386 0.8864 0.7586 0.7633 0.7021 0.1689 0.6176 0.7592 0.7557 0.6208 0.8513 0.9568 0.9295 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009575834 -857.950710756698 21.28786 -18.73942 2.54845 3.27458 -4.29154 -1.01696 -3.71078 3.08887 -0.62191 2.81346 7.15125 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:.3492,1.9865,1.0817;.9729,1.2198,1.3813;.5362,2.2033,.0815;2.0862,-.4026,1.0055;2.4511,.8091,-2.3843;2.4639,.0744,-1.7339;-1.9911,1.0051,1.1681;-.6046,1.6151,1.137;2.0074,.4436,-3.1562;-2.2902,.9395,2.0818;1.8144,.0694,1.8311;1.2067,-.5363,2.271;.3008,-2.7651,-.7212;-.0823,-2.5513,-1.5786;-.3104,-2.3663,-.0859;.746,2.5438,-1.3322;1.3922,1.9023,-1.7345;-.0922,2.3573,-1.7702;2.4143,-1.1453,-.4795;3.2072,-1.691,-.444;1.6581,-1.7733,-.6025;-2.1671,-.2371,.4282;-1.4825,-1.311,1.0634;-3.519,-.5869,.328;-1.6349,-.0512,-.85; 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 794.0976896027 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.119e-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:.3492,1.9865,1.0817;.9729,1.2198,1.3813;.5362,2.2033,.0815;2.0862,-.4026,1.0055;2.4511,.8091,-2.3843;2.4639,.0744,-1.7339;-1.9911,1.0051,1.1681;-.6046,1.6151,1.137;2.0074,.4436,-3.1562;-2.2902,.9395,2.0818;1.8144,.0694,1.8311;1.2067,-.5363,2.271;.3008,-2.7651,-.7212;-.0823,-2.5513,-1.5786;-.3104,-2.3663,-.0859;.746,2.5438,-1.3322;1.3922,1.9023,-1.7345;-.0922,2.3573,-1.7702;2.4143,-1.1453,-.4795;3.2072,-1.691,-.444;1.6581,-1.7733,-.6025;-2.1671,-.2371,.4282;-1.4825,-1.311,1.0634;-3.519,-.5869,.328;-1.6349,-.0512,-.85; 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 1786 GEPOL Volume 1155.2644 GEPOL Surface-area 866.6994 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02479142 794.09768960 -1652.12248102 -2771.52145471 1119.39897369 -0.07854898 -1710.74008906 852.71529764 2.00622657 51.000003661266 51.000003661266 102.000007322533 -54.244847892737 -4.637520598042 -58.882368490779 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 -681.4802 -681.3112 -681.2307 -531.3378 -530.5882 -530.5451 -530.5074 -530.4921 -530.2297 -530.1845 -191.7541 -35.3106 -34.0419 -33.9608 -31.8251 -30.8019 -30.5718 -30.4261 -30.1485 -29.9285 -29.8663 -17.1901 -17.1276 -17.0084 -16.3639 -16.2629 -16.2054 -16.1917 -16.0368 -15.7104 -14.9566 -14.7977 -13.5203 -13.3393 -13.0130 -12.8181 -12.6212 -12.5226 -12.4321 -12.2615 -11.8946 -11.8001 -11.7050 -11.2619 -11.0114 -10.4922 -10.4367 -10.3465 -10.2964 -10.1022 -10.0299 2.9024 4.0569 4.2052 4.5625 5.0301 5.3191 6.5617 6.8929 7.4069 7.7332 7.8788 8.3446 8.7247 9.2051 9.5948 9.9977 10.3532 10.5119 12.7404 12.9717 13.6849 15.2064 20.5086 21.9060 22.9106 23.2491 23.2950 23.6658 23.9297 24.2409 24.6266 25.3582 25.6589 26.0528 26.3397 26.5348 26.6934 27.0654 27.7802 27.9666 28.2574 29.0985 29.2652 29.7569 30.4133 30.8062 31.2043 31.3307 31.5257 31.8081 32.1805 32.4189 32.7097 32.8715 32.9031 33.2915 33.5384 33.5781 33.7408 34.2557 34.8143 35.2086 35.5185 35.7065 36.0060 36.2796 36.9968 37.4353 37.6542 37.9699 38.7326 40.1872 41.2588 42.2430 45.0354 46.2692 46.5897 46.8881 47.0122 47.4728 47.7443 47.8236 47.9958 48.0923 48.1373 48.1718 48.2723 48.3841 48.4777 48.5358 48.6820 48.7057 49.1805 49.2614 49.3194 49.4910 49.6015 50.0408 51.1474 51.4643 51.8182 52.3318 52.8648 53.1279 53.3754 54.0356 54.3470 56.5176 62.5606 66.0830 66.8274 67.0874 67.7216 67.8587 68.6892 69.2615 69.6268 70.8874 73.0884 73.2790 74.0117 74.5307 75.0914 75.5157 75.9382 78.7903 79.3904 83.4615 87.3688 88.9946 89.1167 270.5847 688.0336 689.6692 692.5257 694.5284 695.7149 695.9147 698.6500 890.1058 891.0356 898.6616 -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 -0.914017 0.505113 0.506848 0.480744 -0.908936 0.471350 -0.769955 0.521279 0.463580 0.481904 -0.903393 0.472415 -0.889510 0.470379 0.474904 -0.908583 0.477253 0.471343 -0.893108 0.476969 0.480450 0.684837 -0.428231 -0.409211 -0.414425 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 8.9140 0.4949 0.4932 0.5193 8.9089 0.5287 8.7700 0.4787 0.5364 0.5181 8.9034 0.5276 8.8895 0.5296 0.5251 8.9086 0.5227 0.5287 8.8931 0.5230 0.5196 4.3152 9.4282 9.4092 9.4144 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 -0.9140 0.5051 0.5068 0.4807 -0.9089 0.4713 -0.7700 0.5213 0.4636 0.4819 -0.9034 0.4724 -0.8895 0.4704 0.4749 -0.9086 0.4773 0.4713 -0.8931 0.4770 0.4804 0.6848 -0.4282 -0.4092 -0.4144 1.6700 0.7717 0.7682 0.7927 1.6442 0.7995 1.8723 0.7531 0.7697 0.7478 1.6678 0.7639 1.6688 0.7644 0.7881 1.6579 0.7998 0.7649 1.7106 0.7571 0.7929 3.6888 0.9765 0.9871 0.9761 1.6700 0.7717 0.7682 0.7927 1.6442 0.7995 1.8723 0.7531 0.7697 0.7478 1.6678 0.7639 1.6688 0.7643 0.7881 1.6579 0.7998 0.7649 1.7106 0.7571 0.7929 3.6888 0.9765 0.9871 0.9761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5348 0.5234 0.5383 0.2358 0.2433 0.6349 0.1560 0.6625 0.7702 0.1815 0.1358 0.2094 0.7386 0.8865 0.7586 0.7633 0.7023 0.1690 0.6177 0.7592 0.7556 0.6208 0.8513 0.9568 0.9295 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009577810 -857.950682701785 21.27381 -18.73133 2.54248 3.27236 -4.29001 -1.01765 -3.70877 3.08778 -0.62099 2.80810 7.13763 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:.3494,1.9861,1.0821;.9727,1.2193,1.3822;.5375,2.2036,.0823;2.0869,-.4023,1.0052;2.449,.8087,-2.3849;2.4626,.0744,-1.7342;-1.9902,1.0047,1.1671;-.6044,1.6147,1.1356;2.004,.4429,-3.1558;-2.2888,.9388,2.0809;1.814,.0684,1.8312;1.2057,-.5381,2.2694;.3018,-2.765,-.7183;-.0819,-2.5542,-1.5767;-.3093,-2.3643,-.0835;.7471,2.5451,-1.3313;1.3919,1.9026,-1.7342;-.0918,2.3599,-1.7685;2.4144,-1.1452,-.4801;3.2084,-1.6893,-.445;1.6591,-1.7748,-.5998;-2.1673,-.2368,.4263;-1.4822,-1.3113,1.0603;-3.5193,-.586,.3275;-1.6367,-.05,-.8523; 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 794.1350726542 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.116e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3494,1.9861,1.0821;.9727,1.2193,1.3822;.5375,2.2036,.0823;2.0869,-.4023,1.0052;2.449,.8087,-2.3849;2.4626,.0744,-1.7342;-1.9902,1.0047,1.1671;-.6044,1.6147,1.1356;2.004,.4429,-3.1558;-2.2888,.9388,2.0809;1.814,.0684,1.8312;1.2057,-.5381,2.2694;.3018,-2.765,-.7183;-.0819,-2.5542,-1.5767;-.3093,-2.3643,-.0835;.7471,2.5451,-1.3313;1.3919,1.9026,-1.7342;-.0918,2.3599,-1.7685;2.4144,-1.1452,-.4801;3.2084,-1.6893,-.445;1.6591,-1.7748,-.5998;-2.1673,-.2368,.4263;-1.4822,-1.3113,1.0603;-3.5193,-.586,.3275;-1.6367,-.05,-.8523; 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 1784 GEPOL Volume 1155.1939 GEPOL Surface-area 866.5801 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02485429 794.13507265 -1652.15992694 -2771.59423181 1119.43430487 -0.07852624 -1710.74082494 852.71597065 2.00622585 51.000005257601 51.000005257601 102.000010515202 -54.244810769535 -4.637554441129 -58.882365210664 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 -681.4893 -681.3106 -681.2309 -531.3327 -530.5791 -530.5450 -530.5284 -530.4880 -530.2242 -530.1884 -191.7550 -35.3126 -34.0451 -33.9621 -31.8238 -30.8005 -30.5713 -30.4264 -30.1474 -29.9273 -29.8677 -17.1913 -17.1279 -17.0079 -16.3634 -16.2618 -16.2048 -16.1939 -16.0363 -15.7116 -14.9586 -14.7990 -13.5206 -13.3405 -13.0142 -12.8198 -12.6214 -12.5226 -12.4329 -12.2624 -11.8940 -11.8012 -11.7063 -11.2637 -11.0130 -10.4905 -10.4353 -10.3502 -10.2945 -10.1009 -10.0312 2.9024 4.0565 4.2056 4.5618 5.0309 5.3207 6.5632 6.8949 7.4067 7.7322 7.8809 8.3434 8.7238 9.2073 9.5978 10.0006 10.3561 10.5148 12.7401 12.9688 13.6872 15.2042 20.5070 21.9064 22.9096 23.2457 23.2953 23.6642 23.9306 24.2410 24.6236 25.3559 25.6554 26.0507 26.3379 26.5366 26.6935 27.0639 27.7798 27.9685 28.2561 29.0993 29.2664 29.7577 30.4129 30.8080 31.2073 31.3298 31.5284 31.8068 32.1860 32.4211 32.7103 32.8742 32.9035 33.2916 33.5390 33.5788 33.7414 34.2570 34.8171 35.2086 35.5195 35.7061 36.0038 36.2761 36.9982 37.4392 37.6498 37.9740 38.7333 40.1865 41.2606 42.2358 45.0372 46.2628 46.5904 46.8887 47.0143 47.4743 47.7467 47.8226 47.9964 48.0931 48.1383 48.1723 48.2736 48.3855 48.4781 48.5363 48.6818 48.7051 49.1774 49.2622 49.3177 49.4911 49.6010 50.0411 51.1450 51.4646 51.8230 52.3314 52.8657 53.1290 53.3757 54.0380 54.3463 56.5103 62.5586 66.0801 66.8269 67.0959 67.7220 67.8624 68.6837 69.2744 69.6314 70.8852 73.0910 73.2860 74.0172 74.5392 75.0970 75.5318 75.9484 78.7947 79.4037 83.4613 87.3687 88.9942 89.1136 270.5857 688.0376 689.6736 692.5273 694.5282 695.7215 695.9203 698.6560 890.0988 891.0374 898.6576 -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 -0.914013 0.505084 0.506800 0.480696 -0.908917 0.471326 -0.769908 0.521274 0.463565 0.481927 -0.903383 0.472427 -0.889738 0.470463 0.474983 -0.908566 0.477258 0.471324 -0.893133 0.476911 0.480450 0.684873 -0.428254 -0.409123 -0.414328 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 8.9140 0.4949 0.4932 0.5193 8.9089 0.5287 8.7699 0.4787 0.5364 0.5181 8.9034 0.5276 8.8897 0.5295 0.5250 8.9086 0.5227 0.5287 8.8931 0.5231 0.5195 4.3151 9.4283 9.4091 9.4143 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 -0.9140 0.5051 0.5068 0.4807 -0.9089 0.4713 -0.7699 0.5213 0.4636 0.4819 -0.9034 0.4724 -0.8897 0.4705 0.4750 -0.9086 0.4773 0.4713 -0.8931 0.4769 0.4805 0.6849 -0.4283 -0.4091 -0.4143 1.6700 0.7718 0.7683 0.7927 1.6442 0.7996 1.8723 0.7531 0.7697 0.7478 1.6678 0.7639 1.6686 0.7643 0.7881 1.6579 0.7998 0.7649 1.7106 0.7572 0.7929 3.6887 0.9765 0.9872 0.9763 1.6700 0.7718 0.7683 0.7927 1.6442 0.7996 1.8723 0.7531 0.7697 0.7478 1.6678 0.7639 1.6686 0.7643 0.7881 1.6579 0.7998 0.7649 1.7106 0.7572 0.7929 3.6887 0.9765 0.9872 0.9763 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5348 0.5235 0.5382 0.2358 0.2433 0.6349 0.1560 0.6625 0.7702 0.1815 0.1359 0.2095 0.7386 0.8864 0.7586 0.7632 0.7019 0.1692 0.6177 0.7592 0.7557 0.6207 0.8509 0.9569 0.9297 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009579000 -857.950715720177 21.27803 -18.73610 2.54193 3.26809 -4.28653 -1.01844 -3.69194 3.07479 -0.61715 2.80705 7.13495 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:.3497,1.986,1.0826;.9731,1.2193,1.3828;.5383,2.2046,.0832;2.0865,-.4042,1.0053;2.4474,.8087,-2.385;2.461,.074,-1.7347;-1.9898,1.0048,1.1659;-.6041,1.6142,1.1355;2.0024,.4434,-3.1562;-2.2888,.939,2.0796;1.8144,.0677,1.8308;1.2062,-.538,2.2703;.3022,-2.7647,-.7161;-.0814,-2.5553,-1.5743;-.3092,-2.364,-.0821;.7469,2.5459,-1.3307;1.3918,1.9036,-1.7337;-.092,2.3608,-1.7682;2.4151,-1.1451,-.4801;3.2085,-1.6901,-.4456;1.659,-1.7739,-.6008;-2.1671,-.2367,.4251;-1.4825,-1.3116,1.0592;-3.5191,-.5859,.326;-1.6358,-.0507,-.8532; 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 794.1735183199 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.115e-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 0.009 sec Total time needed 0.020 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:.3497,1.986,1.0826;.9731,1.2193,1.3828;.5383,2.2046,.0832;2.0865,-.4042,1.0053;2.4474,.8087,-2.385;2.461,.074,-1.7347;-1.9898,1.0048,1.1659;-.6041,1.6142,1.1355;2.0024,.4434,-3.1562;-2.2888,.939,2.0796;1.8144,.0677,1.8308;1.2062,-.538,2.2703;.3022,-2.7647,-.7161;-.0814,-2.5553,-1.5743;-.3092,-2.364,-.0821;.7469,2.5459,-1.3307;1.3918,1.9036,-1.7337;-.092,2.3608,-1.7682;2.4151,-1.1451,-.4801;3.2085,-1.6901,-.4456;1.659,-1.7739,-.6008;-2.1671,-.2367,.4251;-1.4825,-1.3116,1.0592;-3.5191,-.5859,.326;-1.6358,-.0507,-.8532; 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 1785 GEPOL Volume 1155.0905 GEPOL Surface-area 866.4616 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02486756 794.17351832 -1652.19838588 -2771.67335806 1119.47497218 -0.07847534 -1710.74161194 852.71674437 2.00622495 51.000005202142 51.000005202142 102.000010404284 -54.244913569552 -4.637575879313 -58.882489448865 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 -681.4810 -681.3131 -681.2326 -531.3341 -530.5861 -530.5435 -530.5271 -530.4897 -530.2230 -530.1856 -191.7558 -35.3127 -34.0435 -33.9631 -31.8227 -30.8034 -30.5700 -30.4301 -30.1483 -29.9266 -29.8668 -17.1915 -17.1281 -17.0072 -16.3656 -16.2611 -16.2052 -16.1990 -16.0351 -15.7115 -14.9580 -14.7995 -13.5208 -13.3417 -13.0140 -12.8203 -12.6203 -12.5225 -12.4331 -12.2617 -11.8942 -11.8005 -11.7068 -11.2635 -11.0125 -10.4901 -10.4353 -10.3525 -10.2952 -10.0996 -10.0312 2.9033 4.0568 4.2057 4.5640 5.0307 5.3200 6.5679 6.8952 7.4055 7.7321 7.8820 8.3430 8.7251 9.2079 9.5965 10.0017 10.3573 10.5154 12.7384 12.9662 13.6887 15.2039 20.5075 21.9079 22.9081 23.2469 23.2937 23.6652 23.9300 24.2399 24.6222 25.3553 25.6553 26.0515 26.3393 26.5343 26.6928 27.0636 27.7776 27.9694 28.2573 29.0997 29.2675 29.7581 30.4129 30.8044 31.2068 31.3313 31.5296 31.8055 32.1925 32.4207 32.7110 32.8745 32.9024 33.2941 33.5381 33.5813 33.7423 34.2555 34.8171 35.2052 35.5190 35.7076 36.0043 36.2730 37.0014 37.4393 37.6536 37.9749 38.7305 40.1851 41.2575 42.2366 45.0320 46.2731 46.5903 46.8896 47.0147 47.4731 47.7454 47.8228 47.9964 48.0928 48.1376 48.1717 48.2734 48.3873 48.4752 48.5364 48.6822 48.7037 49.1804 49.2613 49.3176 49.4906 49.5986 50.0409 51.1472 51.4641 51.8207 52.3297 52.8632 53.1287 53.3813 54.0365 54.3442 56.5108 62.5596 66.0757 66.8251 67.1175 67.7228 67.8619 68.6922 69.2684 69.6305 70.8845 73.0974 73.3030 74.0150 74.5391 75.1062 75.5268 75.9496 78.7910 79.4078 83.4635 87.3624 88.9945 89.1183 270.5846 688.0391 689.6743 692.5341 694.5283 695.7184 695.9205 698.6526 890.1040 891.0362 898.6566 -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 -0.914071 0.505086 0.506794 0.480699 -0.908923 0.471346 -0.769885 0.521309 0.463556 0.481956 -0.903416 0.472404 -0.889862 0.470431 0.475031 -0.908590 0.477259 0.471328 -0.893175 0.476929 0.480517 0.684912 -0.428297 -0.409074 -0.414264 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 8.9141 0.4949 0.4932 0.5193 8.9089 0.5287 8.7699 0.4787 0.5364 0.5180 8.9034 0.5276 8.8899 0.5296 0.5250 8.9086 0.5227 0.5287 8.8932 0.5231 0.5195 4.3151 9.4283 9.4091 9.4143 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 -0.9141 0.5051 0.5068 0.4807 -0.9089 0.4713 -0.7699 0.5213 0.4636 0.4820 -0.9034 0.4724 -0.8899 0.4704 0.4750 -0.9086 0.4773 0.4713 -0.8932 0.4769 0.4805 0.6849 -0.4283 -0.4091 -0.4143 1.6699 0.7718 0.7683 0.7927 1.6442 0.7995 1.8723 0.7530 0.7698 0.7478 1.6678 0.7639 1.6685 0.7643 0.7881 1.6579 0.7998 0.7649 1.7105 0.7572 0.7928 3.6886 0.9765 0.9872 0.9764 1.6699 0.7718 0.7683 0.7927 1.6442 0.7995 1.8723 0.7530 0.7698 0.7478 1.6678 0.7639 1.6685 0.7643 0.7881 1.6579 0.7998 0.7649 1.7105 0.7572 0.7928 3.6886 0.9765 0.9872 0.9764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5349 0.5235 0.5381 0.2358 0.2433 0.6349 0.1561 0.6625 0.7702 0.1816 0.1359 0.2096 0.7386 0.8864 0.7586 0.7633 0.7017 0.1692 0.6176 0.7592 0.7557 0.6206 0.8507 0.9570 0.9298 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009579416 -857.950720147658 21.27499 -18.73592 2.53908 3.26940 -4.28727 -1.01787 -3.68212 3.06620 -0.61592 2.80398 7.12716 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:.3497,1.986,1.0826;.9731,1.2193,1.3828;.5383,2.2046,.0832;2.0865,-.4042,1.0053;2.4474,.8087,-2.385;2.461,.074,-1.7347;-1.9898,1.0048,1.1659;-.6041,1.6142,1.1355;2.0024,.4434,-3.1562;-2.2888,.939,2.0796;1.8144,.0677,1.8308;1.2062,-.538,2.2703;.3022,-2.7647,-.7161;-.0814,-2.5553,-1.5743;-.3092,-2.364,-.0821;.7469,2.5459,-1.3307;1.3918,1.9036,-1.7337;-.092,2.3608,-1.7682;2.4151,-1.1451,-.4801;3.2085,-1.6901,-.4456;1.659,-1.7739,-.6008;-2.1671,-.2367,.4251;-1.4825,-1.3116,1.0592;-3.5191,-.5859,.326;-1.6358,-.0507,-.8532; 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 794.1735183199 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.115e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.3497,1.986,1.0826;.9731,1.2193,1.3828;.5383,2.2046,.0832;2.0865,-.4042,1.0053;2.4474,.8087,-2.385;2.461,.074,-1.7347;-1.9898,1.0048,1.1659;-.6041,1.6142,1.1355;2.0024,.4434,-3.1562;-2.2888,.939,2.0796;1.8144,.0677,1.8308;1.2062,-.538,2.2703;.3022,-2.7647,-.7161;-.0814,-2.5553,-1.5743;-.3092,-2.364,-.0821;.7469,2.5459,-1.3307;1.3918,1.9036,-1.7337;-.092,2.3608,-1.7682;2.4151,-1.1451,-.4801;3.2085,-1.6901,-.4456;1.659,-1.7739,-.6008;-2.1671,-.2367,.4251;-1.4825,-1.3116,1.0592;-3.5191,-.5859,.326;-1.6358,-.0507,-.8532; 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 1785 GEPOL Volume 1155.0905 GEPOL Surface-area 866.4616 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02485366 794.17351832 -1652.19837198 -2771.67297868 1119.47460671 -0.07847593 -1710.74126584 852.71641219 2.00622533 51.000005196406 51.000005196406 102.000010392813 -54.244939417946 -4.637578003943 -58.882517421889 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4875 -681.3108 -681.2317 -531.3337 -530.5816 -530.5438 -530.5188 -530.4887 -530.2261 -530.1890 -191.7560 -35.3132 -34.0445 -33.9631 -31.8228 -30.8018 -30.5702 -30.4282 -30.1477 -29.9268 -29.8679 -17.1919 -17.1281 -17.0076 -16.3646 -16.2608 -16.2047 -16.1972 -16.0357 -15.7121 -14.9587 -14.7996 -13.5210 -13.3407 -13.0146 -12.8203 -12.6206 -12.5223 -12.4330 -12.2611 -11.8940 -11.8007 -11.7067 -11.2638 -11.0135 -10.4900 -10.4350 -10.3495 -10.2945 -10.1005 -10.0323 2.9035 4.0569 4.2057 4.5647 5.0306 5.3199 6.5684 6.8952 7.4055 7.7322 7.8820 8.3431 8.7250 9.2079 9.5970 10.0017 10.3571 10.5152 12.7380 12.9656 13.6885 15.2036 20.5074 21.9078 22.9084 23.2476 23.2938 23.6654 23.9299 24.2397 24.6228 25.3551 25.6552 26.0521 26.3398 26.5342 26.6928 27.0638 27.7773 27.9693 28.2580 29.0998 29.2675 29.7582 30.4129 30.8051 31.2073 31.3311 31.5301 31.8055 32.1931 32.4209 32.7111 32.8743 32.9024 33.2946 33.5381 33.5818 33.7423 34.2552 34.8171 35.2053 35.5184 35.7077 36.0042 36.2730 37.0015 37.4391 37.6532 37.9746 38.7309 40.1847 41.2573 42.2366 45.0315 46.2727 46.5903 46.8896 47.0148 47.4736 47.7461 47.8235 47.9966 48.0930 48.1384 48.1719 48.2743 48.3869 48.4771 48.5363 48.6819 48.7036 49.1800 49.2610 49.3171 49.4910 49.5993 50.0409 51.1472 51.4637 51.8208 52.3295 52.8636 53.1287 53.3823 54.0365 54.3443 56.5103 62.5589 66.0755 66.8247 67.1190 67.7227 67.8617 68.6922 69.2693 69.6303 70.8841 73.0976 73.3045 74.0147 74.5388 75.1064 75.5277 75.9496 78.7910 79.4075 83.4628 87.3618 88.9946 89.1176 270.5843 688.0422 689.6739 692.5376 694.5266 695.7178 695.9229 698.6527 890.1010 891.0372 898.6557 -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 -0.914077 0.505089 0.506798 0.480689 -0.908961 0.471354 -0.769922 0.521317 0.463565 0.481982 -0.903429 0.472400 -0.889837 0.470395 0.475032 -0.908591 0.477270 0.471323 -0.893164 0.476920 0.480520 0.684953 -0.428341 -0.409054 -0.414233 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 8.9141 0.4949 0.4932 0.5193 8.9090 0.5286 8.7699 0.4787 0.5364 0.5180 8.9034 0.5276 8.8898 0.5296 0.5250 8.9086 0.5227 0.5287 8.8932 0.5231 0.5195 4.3150 9.4283 9.4091 9.4142 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 -0.9141 0.5051 0.5068 0.4807 -0.9090 0.4714 -0.7699 0.5213 0.4636 0.4820 -0.9034 0.4724 -0.8898 0.4704 0.4750 -0.9086 0.4773 0.4713 -0.8932 0.4769 0.4805 0.6850 -0.4283 -0.4091 -0.4142 1.6699 0.7718 0.7683 0.7927 1.6442 0.7995 1.8723 0.7530 0.7697 0.7478 1.6677 0.7639 1.6685 0.7643 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