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:1.0548,1.4693,1.186;1.5492,.8808,1.8762;1.5431,1.3269,.2605;3.1721,-.0628,2.5921;.3587,2.0269,-2.7458;.3436,1.4203,-3.4991;-1.269,.3873,.905;.1212,1.083,1.0777;-.4515,1.8125,-2.2557;-1.8579,.6103,1.6464;2.2352,-.0675,2.8189;1.894,-.9371,2.4858;1.4355,-1.6223,-.8985;1.6756,-2.2802,-1.5606;.4916,-1.4381,-1.0377;2.1647,1.0385,-.996;2.0388,.0675,-1.0631;1.5544,1.4162,-1.6781;1.1402,-2.2783,1.7814;.2069,-2.0487,1.8906;1.3062,-2.1264,.8291;-1.9722,.0907,-.3209;-3.3091,-.2544,-.1019;-1.9587,1.1896,-1.2167;-1.3112,-.9903,-.9698; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 800.1598192818 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 2.002e-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:1.0548,1.4693,1.186;1.5492,.8808,1.8762;1.5431,1.3269,.2605;3.1721,-.0628,2.5921;.3587,2.0269,-2.7458;.3436,1.4203,-3.4991;-1.269,.3873,.905;.1212,1.083,1.0777;-.4515,1.8125,-2.2557;-1.8579,.6103,1.6464;2.2352,-.0675,2.8189;1.894,-.9371,2.4858;1.4355,-1.6223,-.8985;1.6756,-2.2802,-1.5606;.4916,-1.4381,-1.0377;2.1647,1.0385,-.996;2.0388,.0675,-1.0631;1.5544,1.4162,-1.6781;1.1402,-2.2783,1.7814;.2069,-2.0487,1.8906;1.3062,-2.1264,.8291;-1.9722,.0907,-.3209;-3.3091,-.2544,-.1019;-1.9587,1.1896,-1.2167;-1.3112,-.9903,-.9698; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1752 GEPOL Volume 1145.3792 GEPOL Surface-area 844.9553 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02625155 800.15981928 -1658.18607083 -2783.22314061 1125.03706979 -0.07607528 -1710.65829542 852.63204388 2.00632654 50.999868695766 50.999868695766 101.999737391531 -54.231712195643 -4.636399064228 -58.868111259871 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 -681.5862 -681.5146 -681.3731 -531.3516 -530.7825 -530.5024 -530.4907 -530.3648 -530.2915 -530.2489 -191.9274 -35.4296 -34.1623 -34.0830 -31.8190 -30.7715 -30.5893 -30.4326 -30.0417 -29.9968 -29.8648 -17.3765 -17.0417 -16.9366 -16.5796 -16.2127 -16.2099 -16.1149 -15.9438 -15.6698 -15.0383 -14.9197 -13.6062 -13.2508 -13.0764 -12.7740 -12.6995 -12.6074 -12.5263 -12.2873 -12.1340 -11.9139 -11.7915 -11.3765 -10.9904 -10.5446 -10.4336 -10.3106 -10.2405 -10.1473 -10.0698 2.8040 3.9164 4.3411 4.5653 5.1454 6.1136 6.3382 6.6283 7.2558 7.4786 7.6610 8.3791 8.8431 9.1747 9.3264 9.7325 10.3171 10.8528 12.3352 13.0458 14.1315 14.8678 20.9086 21.6841 22.4425 23.1535 23.3883 23.7617 24.2431 24.8308 24.9504 25.1428 25.4592 25.7872 26.2437 26.5313 26.7083 27.1388 27.5824 28.3218 28.4108 28.7367 29.6477 29.8324 30.1974 30.6977 31.0148 31.4641 31.6721 31.6857 31.9504 32.2823 32.4106 32.6551 32.9536 33.1917 33.5444 33.9943 34.4090 34.8461 35.0567 35.3193 35.5716 35.8694 36.3493 36.5367 36.8047 37.3998 37.6149 38.2164 39.0128 41.3199 42.2717 42.7903 44.6682 45.9665 46.3921 46.9185 46.9579 47.5052 47.8100 47.9306 47.9882 48.0674 48.1232 48.2470 48.3302 48.4754 48.4844 48.6016 48.6814 48.7899 49.1242 49.1833 49.4146 49.6584 49.9175 50.8748 50.9200 51.3555 52.0982 52.1701 52.5159 53.2778 53.8487 54.1631 54.7265 56.6327 62.9332 64.2852 65.6682 67.0177 67.4332 68.2832 68.5566 68.8059 70.4395 70.7944 72.4483 73.3367 73.7952 74.1819 74.4313 75.0957 75.1760 78.6406 79.3572 83.6528 87.0866 88.6433 89.2232 270.9215 688.6478 689.6994 692.0599 693.2313 695.4210 696.4691 698.6388 889.7784 890.6615 897.9289 -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 -0.912194 0.500091 0.503243 0.472928 -0.890342 0.469338 -0.765079 0.517906 0.470125 0.485306 -0.903458 0.473152 -0.877429 0.481751 0.480570 -0.932433 0.469401 0.470753 -0.903515 0.461482 0.465676 0.709961 -0.408487 -0.416881 -0.421865 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9122 0.4999 0.4968 0.5271 8.8903 0.5307 8.7651 0.4821 0.5299 0.5147 8.9035 0.5268 8.8774 0.5182 0.5194 8.9324 0.5306 0.5292 8.9035 0.5385 0.5343 4.2900 9.4085 9.4169 9.4219 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9122 0.5001 0.5032 0.4729 -0.8903 0.4693 -0.7651 0.5179 0.4701 0.4853 -0.9035 0.4732 -0.8774 0.4818 0.4806 -0.9324 0.4694 0.4708 -0.9035 0.4615 0.4657 0.7100 -0.4085 -0.4169 -0.4219 1.6704 0.7785 0.7703 0.7614 1.6640 0.7643 1.8795 0.7564 0.7925 0.7465 1.6653 0.8021 1.7221 0.7540 0.7815 1.6401 0.8011 0.8048 1.6484 0.7752 0.8047 3.6403 0.9865 0.9898 0.9806 1.6704 0.7785 0.7703 0.7614 1.6640 0.7643 1.8795 0.7564 0.7925 0.7465 1.6653 0.8021 1.7221 0.7540 0.7815 1.6401 0.8011 0.8048 1.6484 0.7752 0.8047 3.6403 0.9865 0.9898 0.9806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5383 0.5005 0.5636 0.2387 0.2707 0.7613 0.7662 0.7058 0.1619 0.1862 0.7349 0.9096 0.6302 0.1709 0.7527 0.6802 0.1276 0.1267 0.6716 0.6428 0.7665 0.6773 0.9523 0.8709 0.8501 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 16 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010021722 -857.948847489422 21.37479 -18.84807 2.52673 -1.00864 -0.22264 -1.23128 4.48838 -4.72841 -0.24003 2.82100 7.17040 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:1.0558,1.4673,1.1844;1.5482,.8798,1.8757;1.5455,1.3247,.2597;3.1711,-.0669,2.5878;.3566,2.0289,-2.7437;.3461,1.4237,-3.4935;-1.2676,.382,.9061;.1256,1.0775,1.0733;-.4504,1.8113,-2.2553;-1.8532,.6229,1.633;2.2353,-.0643,2.8195;1.8859,-.9347,2.497;1.431,-1.6145,-.8988;1.6731,-2.2756,-1.5562;.4857,-1.4445,-1.0356;2.1643,1.0426,-.9992;2.0371,.073,-1.068;1.5515,1.4228,-1.6757;1.1404,-2.276,1.7824;.2081,-2.0548,1.8871;1.3083,-2.1284,.8304;-1.9704,.085,-.3223;-3.3054,-.2533,-.0926;-1.9468,1.183,-1.2175;-1.3195,-.998,-.9719; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 800.7004996490 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 1.997e-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 0.013 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:1.0558,1.4673,1.1844;1.5482,.8798,1.8757;1.5455,1.3247,.2597;3.1711,-.0669,2.5878;.3566,2.0289,-2.7437;.3461,1.4237,-3.4935;-1.2676,.382,.9061;.1256,1.0775,1.0733;-.4504,1.8113,-2.2553;-1.8532,.6229,1.633;2.2353,-.0643,2.8195;1.8859,-.9347,2.497;1.431,-1.6145,-.8988;1.6731,-2.2756,-1.5562;.4857,-1.4445,-1.0356;2.1643,1.0426,-.9992;2.0371,.073,-1.068;1.5515,1.4228,-1.6757;1.1404,-2.276,1.7824;.2081,-2.0548,1.8871;1.3083,-2.1284,.8304;-1.9704,.085,-.3223;-3.3054,-.2533,-.0926;-1.9468,1.183,-1.2175;-1.3195,-.998,-.9719; 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 1753 GEPOL Volume 1144.0257 GEPOL Surface-area 843.9918 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02658007 800.70049965 -1658.72707972 -2784.25717910 1125.53009938 -0.07560830 -1710.70340075 852.67682068 2.00627408 50.999869803671 50.999869803671 101.999739607342 -54.238231820585 -4.637007569857 -58.875239390442 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 -681.5974 -681.5246 -681.3772 -531.3500 -530.7732 -530.4997 -530.4557 -530.3521 -530.2739 -530.1927 -191.9198 -35.4517 -34.1787 -34.1070 -31.8327 -30.7844 -30.6027 -30.4516 -30.0587 -30.0139 -29.8822 -17.3852 -17.0521 -16.9447 -16.5786 -16.2417 -16.2173 -16.1368 -15.9621 -15.6812 -15.0549 -14.9445 -13.6141 -13.2644 -13.0832 -12.7832 -12.7185 -12.6109 -12.5305 -12.2969 -12.1363 -11.9274 -11.8031 -11.3888 -10.9768 -10.5440 -10.4354 -10.3101 -10.2418 -10.1444 -10.0598 2.8215 3.9452 4.3729 4.5990 5.1782 6.1408 6.3572 6.6548 7.2991 7.4957 7.6618 8.4039 8.8656 9.1701 9.3560 9.7472 10.3342 10.8791 12.3703 13.0093 14.1557 14.8984 20.9008 21.6798 22.4405 23.1566 23.3932 23.7725 24.2404 24.8240 24.9786 25.1513 25.4762 25.8002 26.2600 26.5578 26.7201 27.1477 27.5785 28.3431 28.4486 28.7768 29.6703 29.8420 30.2198 30.7189 31.0141 31.4781 31.6920 31.7143 31.9428 32.3238 32.4204 32.6547 32.9664 33.1900 33.5435 34.0160 34.4047 34.8675 35.0631 35.3192 35.5765 35.8801 36.3874 36.5876 36.8523 37.4229 37.5917 38.2414 38.9860 41.3454 42.2697 42.7926 44.7542 46.0456 46.3529 46.9076 46.9529 47.5194 47.7937 47.9169 47.9795 48.0666 48.1198 48.2414 48.3215 48.4711 48.4795 48.5905 48.6818 48.7930 49.1182 49.1918 49.4016 49.6613 49.9385 50.8231 50.9727 51.3029 52.1120 52.1877 52.5298 53.3029 53.8701 54.1969 54.7294 56.6355 62.8491 64.4458 65.8153 67.1593 67.4796 68.3371 68.6211 68.7500 70.5065 70.7913 72.6005 73.5090 73.8290 74.2698 74.4887 75.1453 75.2915 78.7057 79.3855 83.6563 87.1909 88.6827 89.2288 270.9628 688.6741 689.7608 692.0974 693.2356 695.4070 696.5029 698.6685 889.8567 890.6619 898.0029 -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 -0.912059 0.500126 0.503143 0.473034 -0.890408 0.469087 -0.766290 0.517525 0.470179 0.484335 -0.903449 0.473399 -0.877176 0.481452 0.480557 -0.932458 0.469545 0.470890 -0.903147 0.461461 0.465398 0.708046 -0.407208 -0.416087 -0.419896 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 8.9121 0.4999 0.4969 0.5270 8.8904 0.5309 8.7663 0.4825 0.5298 0.5157 8.9034 0.5266 8.8772 0.5185 0.5194 8.9325 0.5305 0.5291 8.9031 0.5385 0.5346 4.2920 9.4072 9.4161 9.4199 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 -0.9121 0.5001 0.5031 0.4730 -0.8904 0.4691 -0.7663 0.5175 0.4702 0.4843 -0.9034 0.4734 -0.8772 0.4815 0.4806 -0.9325 0.4695 0.4709 -0.9031 0.4615 0.4654 0.7080 -0.4072 -0.4161 -0.4199 1.6703 0.7786 0.7704 0.7613 1.6640 0.7645 1.8777 0.7571 0.7927 0.7470 1.6655 0.8019 1.7222 0.7542 0.7814 1.6402 0.8010 0.8049 1.6489 0.7752 0.8050 3.6430 0.9880 0.9910 0.9833 1.6703 0.7786 0.7704 0.7613 1.6640 0.7645 1.8777 0.7571 0.7927 0.7470 1.6655 0.8019 1.7222 0.7542 0.7814 1.6402 0.8010 0.8049 1.6489 0.7752 0.8050 3.6430 0.9880 0.9910 0.9833 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5383 0.5004 0.5640 0.2388 0.2710 0.7611 0.7665 0.7054 0.1622 0.1865 0.7359 0.9069 0.6305 0.1704 0.7531 0.6808 0.1274 0.1261 0.6718 0.6426 0.7665 0.6783 0.9540 0.8715 0.8535 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 16 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010030086 -857.949093979599 21.35774 -18.83174 2.52600 -0.97998 -0.26835 -1.24832 4.47509 -4.73080 -0.25571 2.82920 7.19125 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:1.058,1.4659,1.183;1.5531,.8783,1.8722;1.5443,1.3264,.2559;3.1686,-.0661,2.5921;.3539,2.0337,-2.7413;.3482,1.4292,-3.4901;-1.264,.3745,.9068;.1303,1.0722,1.0732;-.451,1.8118,-2.2531;-1.8499,.638,1.6224;2.2322,-.0648,2.8208;1.8848,-.934,2.494;1.4282,-1.6108,-.8977;1.6695,-2.2739,-1.5529;.4827,-1.4455,-1.0342;2.1639,1.0461,-1.0026;2.0346,.0772,-1.0726;1.5509,1.4286,-1.6769;1.1367,-2.2776,1.7861;.2042,-2.0601,1.8864;1.3094,-2.1284,.8356;-1.9681,.0782,-.3235;-3.3019,-.254,-.0869;-1.9373,1.1751,-1.2188;-1.3251,-1.0064,-.972; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 801.0260003370 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 1.994e-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 0.036 sec Total time needed 0.049 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:1.058,1.4659,1.183;1.5531,.8783,1.8722;1.5443,1.3264,.2559;3.1686,-.0661,2.5921;.3539,2.0337,-2.7413;.3482,1.4292,-3.4901;-1.264,.3745,.9068;.1303,1.0722,1.0732;-.451,1.8118,-2.2531;-1.8499,.638,1.6224;2.2322,-.0648,2.8208;1.8848,-.934,2.494;1.4282,-1.6108,-.8977;1.6695,-2.2739,-1.5529;.4827,-1.4455,-1.0342;2.1639,1.0461,-1.0026;2.0346,.0772,-1.0726;1.5509,1.4286,-1.6769;1.1367,-2.2776,1.7861;.2042,-2.0601,1.8864;1.3094,-2.1284,.8356;-1.9681,.0782,-.3235;-3.3019,-.254,-.0869;-1.9373,1.1751,-1.2188;-1.3251,-1.0064,-.972; 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 1754 GEPOL Volume 1143.3034 GEPOL Surface-area 843.6867 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02673874 801.02600034 -1659.05273907 -2784.88845926 1125.83572019 -0.07548407 -1710.73115640 852.70441767 2.00624170 50.999868861581 50.999868861581 101.999737723161 -54.241375284569 -4.637297303710 -58.878672588280 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 -681.6096 -681.5317 -681.3805 -531.3507 -530.7706 -530.5029 -530.4548 -530.3539 -530.2785 -530.1860 -191.9126 -35.4723 -34.1963 -34.1232 -31.8395 -30.7883 -30.6130 -30.4618 -30.0645 -30.0255 -29.8847 -17.3879 -17.0502 -16.9477 -16.5729 -16.2576 -16.2197 -16.1472 -15.9771 -15.6848 -15.0686 -14.9614 -13.6185 -13.2708 -13.0886 -12.7920 -12.7317 -12.6138 -12.5362 -12.3058 -12.1421 -11.9387 -11.8115 -11.3970 -10.9729 -10.5458 -10.4370 -10.3116 -10.2438 -10.1499 -10.0577 2.8266 3.9556 4.3839 4.6112 5.1849 6.1478 6.3649 6.6684 7.3214 7.5005 7.6534 8.4239 8.8750 9.1744 9.3627 9.7515 10.3402 10.8919 12.3994 12.9846 14.1700 14.9262 20.8986 21.6757 22.4417 23.1574 23.3952 23.7690 24.2484 24.8316 24.9860 25.1474 25.4867 25.8001 26.2820 26.5572 26.7284 27.1554 27.5732 28.3438 28.4638 28.7927 29.6767 29.8443 30.2329 30.7192 31.0032 31.4825 31.6892 31.7369 31.9359 32.3529 32.4214 32.6581 32.9755 33.1874 33.5472 34.0176 34.3976 34.8791 35.0558 35.3157 35.5648 35.8888 36.4069 36.6181 36.8947 37.4404 37.5882 38.2529 38.9774 41.3492 42.2641 42.8007 44.8022 46.1043 46.3418 46.8999 46.9596 47.5135 47.7838 47.9129 47.9786 48.0648 48.1188 48.2408 48.3166 48.4673 48.4796 48.5842 48.6765 48.7976 49.1239 49.2150 49.4008 49.6591 49.9379 50.7722 50.9976 51.2795 52.1192 52.1905 52.5478 53.3109 53.8795 54.2273 54.7363 56.6219 62.7829 64.5799 65.9289 67.2144 67.4708 68.3617 68.6659 68.7868 70.5074 70.7676 72.6345 73.5748 73.8571 74.2473 74.5095 75.1502 75.3329 78.7300 79.3743 83.6569 87.2676 88.7204 89.2599 271.0045 688.6794 689.7853 692.1219 693.2207 695.4137 696.5143 698.6819 889.9223 890.6715 898.0584 -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 -0.912004 0.500121 0.503156 0.473098 -0.890927 0.469128 -0.767868 0.517030 0.470384 0.483877 -0.903298 0.473434 -0.877229 0.481211 0.480627 -0.932423 0.469509 0.471051 -0.902953 0.461613 0.465346 0.706596 -0.406181 -0.415467 -0.417830 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9120 0.4999 0.4968 0.5269 8.8909 0.5309 8.7679 0.4830 0.5296 0.5161 8.9033 0.5266 8.8772 0.5188 0.5194 8.9324 0.5305 0.5289 8.9030 0.5384 0.5347 4.2934 9.4062 9.4155 9.4178 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9120 0.5001 0.5032 0.4731 -0.8909 0.4691 -0.7679 0.5170 0.4704 0.4839 -0.9033 0.4734 -0.8772 0.4812 0.4806 -0.9324 0.4695 0.4711 -0.9030 0.4616 0.4653 0.7066 -0.4062 -0.4155 -0.4178 1.6702 0.7786 0.7704 0.7612 1.6636 0.7645 1.8759 0.7578 0.7928 0.7473 1.6657 0.8019 1.7218 0.7544 0.7812 1.6403 0.8010 0.8048 1.6491 0.7751 0.8050 3.6451 0.9892 0.9921 0.9860 1.6702 0.7786 0.7704 0.7612 1.6636 0.7645 1.8759 0.7578 0.7928 0.7473 1.6657 0.8019 1.7218 0.7544 0.7812 1.6403 0.8010 0.8048 1.6491 0.7751 0.8050 3.6451 0.9892 0.9921 0.9860 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5379 0.5002 0.5645 0.2393 0.2713 0.7611 0.7664 0.7048 0.1624 0.1868 0.7364 0.9043 0.6305 0.1703 0.7534 0.6810 0.1271 0.1254 0.6720 0.6423 0.7663 0.6789 0.9553 0.8719 0.8567 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 16 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010035871 -857.949167778026 21.34372 -18.81104 2.53269 -0.91968 -0.31215 -1.23183 4.45794 -4.73690 -0.27896 2.83015 7.19366 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:1.0611,1.4647,1.18;1.5518,.878,1.8733;1.552,1.3257,.2549;3.1664,-.0714,2.5902;.3486,2.0428,-2.7384;.3504,1.4395,-3.4877;-1.2578,.3624,.9079;.1364,1.067,1.0649;-.4535,1.8121,-2.2499;-1.845,.6644,1.6082;2.2307,-.0636,2.8219;1.8773,-.9334,2.503;1.4267,-1.6061,-.8972;1.6662,-2.2725,-1.5496;.48,-1.4471,-1.0311;2.163,1.0514,-1.0089;2.0313,.0832,-1.0807;1.5476,1.4374,-1.6789;1.1347,-2.2788,1.7903;.2002,-2.0698,1.8887;1.3081,-2.1292,.8406;-1.9646,.068,-.3244;-3.2982,-.2553,-.0816;-1.9266,1.1635,-1.2201;-1.3307,-1.0193,-.9697; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 801.2682343214 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 1.989e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.0611,1.4647,1.18;1.5518,.878,1.8733;1.552,1.3257,.2549;3.1664,-.0714,2.5902;.3486,2.0428,-2.7384;.3504,1.4395,-3.4877;-1.2578,.3624,.9079;.1364,1.067,1.0649;-.4535,1.8121,-2.2499;-1.845,.6644,1.6082;2.2307,-.0636,2.8219;1.8773,-.9334,2.503;1.4267,-1.6061,-.8972;1.6662,-2.2725,-1.5496;.48,-1.4471,-1.0311;2.163,1.0514,-1.0089;2.0313,.0832,-1.0807;1.5476,1.4374,-1.6789;1.1347,-2.2788,1.7903;.2002,-2.0698,1.8887;1.3081,-2.1292,.8406;-1.9646,.068,-.3244;-3.2982,-.2553,-.0816;-1.9266,1.1635,-1.2201;-1.3307,-1.0193,-.9697; 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 1754 GEPOL Volume 1142.4771 GEPOL Surface-area 843.1703 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02690572 801.26823432 -1659.29514004 -2785.36841320 1126.07327316 -0.07521342 -1710.74340157 852.71649586 2.00622764 50.999872653631 50.999872653631 101.999745307261 -54.242435588520 -4.637417983383 -58.879853571904 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 -681.6278 -681.5396 -681.3825 -531.3517 -530.7685 -530.5044 -530.4570 -530.3546 -530.2835 -530.1917 -191.9058 -35.4956 -34.2204 -34.1369 -31.8427 -30.7871 -30.6158 -30.4641 -30.0609 -30.0312 -29.8726 -17.3846 -17.0403 -16.9503 -16.5615 -16.2677 -16.2214 -16.1533 -15.9828 -15.6819 -15.0825 -14.9753 -13.6227 -13.2740 -13.0951 -12.8031 -12.7446 -12.6142 -12.5392 -12.3144 -12.1458 -11.9506 -11.8201 -11.4057 -10.9721 -10.5458 -10.4383 -10.3113 -10.2441 -10.1504 -10.0521 2.8277 3.9606 4.3882 4.6108 5.1757 6.1507 6.3654 6.6791 7.3403 7.4998 7.6448 8.4417 8.8785 9.1641 9.3659 9.7455 10.3469 10.9098 12.4274 12.9548 14.1876 14.9507 20.8865 21.6795 22.4418 23.1562 23.3971 23.7689 24.2443 24.8168 24.9816 25.1412 25.4924 25.7959 26.2853 26.5459 26.7259 27.1467 27.5579 28.3455 28.4526 28.7988 29.6903 29.8354 30.2513 30.7176 30.9850 31.4839 31.6775 31.7603 31.9250 32.3765 32.4232 32.6527 32.9848 33.1875 33.5354 34.0032 34.3831 34.8811 35.0587 35.3191 35.5670 35.8911 36.4197 36.6633 36.9532 37.4540 37.5864 38.2590 38.9765 41.3189 42.2363 42.8047 44.8372 46.1528 46.3463 46.8949 46.9662 47.5126 47.7776 47.9138 47.9736 48.0691 48.1193 48.2456 48.3155 48.4659 48.4774 48.5791 48.6764 48.7996 49.1169 49.2370 49.3954 49.6599 49.9371 50.7000 51.0216 51.2690 52.1188 52.1959 52.5751 53.3327 53.9045 54.2659 54.7356 56.5883 62.7061 64.7540 66.0541 67.2492 67.4706 68.3778 68.6919 68.7422 70.4820 70.7353 72.5986 73.6058 73.8549 74.2532 74.4727 75.1111 75.3553 78.7124 79.3627 83.6478 87.3471 88.7559 89.3004 271.0310 688.6782 689.8050 692.1317 693.1999 695.3919 696.5158 698.6833 889.9857 890.6928 898.1199 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 -0.912031 0.500234 0.503097 0.473189 -0.891484 0.469170 -0.769641 0.516581 0.470610 0.483400 -0.903166 0.473596 -0.877370 0.480934 0.480765 -0.932452 0.469467 0.471099 -0.902723 0.461788 0.465081 0.705323 -0.405161 -0.414955 -0.415351 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9120 0.4998 0.4969 0.5268 8.8915 0.5308 8.7696 0.4834 0.5294 0.5166 8.9032 0.5264 8.8774 0.5191 0.5192 8.9325 0.5305 0.5289 8.9027 0.5382 0.5349 4.2947 9.4052 9.4150 9.4154 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9120 0.5002 0.5031 0.4732 -0.8915 0.4692 -0.7696 0.5166 0.4706 0.4834 -0.9032 0.4736 -0.8774 0.4809 0.4808 -0.9325 0.4695 0.4711 -0.9027 0.4618 0.4651 0.7053 -0.4052 -0.4150 -0.4154 1.6702 0.7785 0.7705 0.7612 1.6631 0.7644 1.8740 0.7584 0.7929 0.7476 1.6661 0.8018 1.7213 0.7547 0.7809 1.6402 0.8010 0.8048 1.6493 0.7750 0.8052 3.6472 0.9903 0.9931 0.9893 1.6702 0.7785 0.7705 0.7612 1.6631 0.7644 1.8740 0.7584 0.7929 0.7476 1.6661 0.8018 1.7213 0.7547 0.7809 1.6402 0.8010 0.8048 1.6493 0.7750 0.8052 3.6472 0.9903 0.9931 0.9893 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5377 0.5002 0.5647 0.2393 0.2714 0.7610 0.7663 0.7039 0.1629 0.1873 0.7369 0.9013 0.6308 0.1699 0.7538 0.6812 0.1269 0.1247 0.6723 0.6419 0.7661 0.6799 0.9566 0.8720 0.8604 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 16 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010039016 -857.949225445054 21.31497 -18.78882 2.52615 -0.83596 -0.38058 -1.21655 4.44154 -4.73779 -0.29626 2.81943 7.16642 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:1.0629,1.4641,1.1777;1.5571,.877,1.8688;1.5497,1.3287,.2499;3.1642,-.0741,2.5944;.3452,2.0484,-2.7361;.3494,1.4482,-3.4886;-1.2541,.3557,.909;.1388,1.064,1.0654;-.4563,1.8121,-2.2481;-1.8415,.6821,1.6003;2.2277,-.0644,2.8227;1.8745,-.9343,2.5041;1.428,-1.6056,-.896;1.6664,-2.2727,-1.5484;.4809,-1.4468,-1.0288;2.163,1.0536,-1.0121;2.031,.0854,-1.084;1.5467,1.4402,-1.6816;1.1327,-2.2817,1.7936;.1974,-2.0746,1.8924;1.3056,-2.1312,.8441;-1.9624,.0631,-.3241;-3.2967,-.2577,-.0818;-1.9246,1.1589,-1.2197;-1.3294,-1.0246,-.9672; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 801.2796209585 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 1.990e-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 0.023 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:1.0629,1.4641,1.1777;1.5571,.877,1.8688;1.5497,1.3287,.2499;3.1642,-.0741,2.5944;.3452,2.0484,-2.7361;.3494,1.4482,-3.4886;-1.2541,.3557,.909;.1388,1.064,1.0654;-.4563,1.8121,-2.2481;-1.8415,.6821,1.6003;2.2277,-.0644,2.8227;1.8745,-.9343,2.5041;1.428,-1.6056,-.896;1.6664,-2.2727,-1.5484;.4809,-1.4468,-1.0288;2.163,1.0536,-1.0121;2.031,.0854,-1.084;1.5467,1.4402,-1.6816;1.1327,-2.2817,1.7936;.1974,-2.0746,1.8924;1.3056,-2.1312,.8441;-1.9624,.0631,-.3241;-3.2967,-.2577,-.0818;-1.9246,1.1589,-1.2197;-1.3294,-1.0246,-.9672; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1757 GEPOL Volume 1142.3535 GEPOL Surface-area 843.2848 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02696878 801.27962096 -1659.30658974 -2785.39566052 1126.08907078 -0.07518703 -1710.74015587 852.71318709 2.00623162 50.999872442172 50.999872442172 101.999744884344 -54.241661693685 -4.637349824489 -58.879011518174 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 -681.6404 -681.5445 -681.3829 -531.3512 -530.7664 -530.5070 -530.4636 -530.3588 -530.2914 -530.1975 -191.9086 -35.5033 -34.2330 -34.1368 -31.8398 -30.7821 -30.6158 -30.4621 -30.0581 -30.0325 -29.8656 -17.3836 -17.0316 -16.9477 -16.5561 -16.2666 -16.2216 -16.1535 -15.9822 -15.6790 -15.0855 -14.9761 -13.6216 -13.2713 -13.0975 -12.8078 -12.7472 -12.6135 -12.5403 -12.3175 -12.1483 -11.9552 -11.8228 -11.4085 -10.9780 -10.5464 -10.4388 -10.3117 -10.2441 -10.1529 -10.0527 2.8265 3.9575 4.3858 4.6068 5.1653 6.1471 6.3618 6.6809 7.3414 7.4962 7.6373 8.4501 8.8758 9.1620 9.3606 9.7398 10.3500 10.9010 12.4280 12.9504 14.1793 14.9506 20.8894 21.6765 22.4488 23.1629 23.3941 23.7658 24.2395 24.8136 24.9772 25.1345 25.4924 25.7919 26.2916 26.5356 26.7260 27.1468 27.5543 28.3429 28.4507 28.7978 29.6853 29.8351 30.2596 30.7102 30.9681 31.4842 31.6680 31.7661 31.9215 32.3765 32.4284 32.6579 32.9826 33.1884 33.5326 33.9837 34.3733 34.8796 35.0563 35.3201 35.5668 35.8902 36.4190 36.6667 36.9861 37.4714 37.5804 38.2600 38.9939 41.2904 42.2316 42.8066 44.8281 46.1486 46.3714 46.8910 46.9771 47.5073 47.7810 47.9174 47.9728 48.0693 48.1200 48.2498 48.3139 48.4649 48.4677 48.5785 48.6729 48.8036 49.1245 49.2403 49.4000 49.6586 49.9264 50.6490 51.0073 51.2722 52.1163 52.1924 52.5804 53.3291 53.9176 54.2820 54.7424 56.5594 62.6798 64.8413 66.0892 67.2487 67.4623 68.3859 68.6874 68.7466 70.4434 70.7072 72.5603 73.5815 73.8427 74.2301 74.4338 75.0961 75.3385 78.6965 79.3514 83.6442 87.3546 88.7686 89.3039 271.0283 688.6764 689.8049 692.1364 693.1916 695.3926 696.5190 698.6881 889.9922 890.6994 898.1251 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 -0.912144 0.500247 0.503134 0.473233 -0.891730 0.469232 -0.769980 0.516260 0.470687 0.483213 -0.903042 0.473597 -0.877569 0.480788 0.480831 -0.932345 0.469353 0.471159 -0.902541 0.461904 0.464932 0.705274 -0.405000 -0.414967 -0.414525 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 8.9121 0.4998 0.4969 0.5268 8.8917 0.5308 8.7700 0.4837 0.5293 0.5168 8.9030 0.5264 8.8776 0.5192 0.5192 8.9323 0.5306 0.5288 8.9025 0.5381 0.5351 4.2947 9.4050 9.4150 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 -0.9121 0.5002 0.5031 0.4732 -0.8917 0.4692 -0.7700 0.5163 0.4707 0.4832 -0.9030 0.4736 -0.8776 0.4808 0.4808 -0.9323 0.4694 0.4712 -0.9025 0.4619 0.4649 0.7053 -0.4050 -0.4150 -0.4145 1.6698 0.7783 0.7705 0.7611 1.6629 0.7644 1.8738 0.7587 0.7929 0.7476 1.6663 0.8018 1.7208 0.7548 0.7808 1.6404 0.8011 0.8047 1.6495 0.7750 0.8053 3.6474 0.9905 0.9933 0.9904 1.6698 0.7783 0.7705 0.7611 1.6629 0.7644 1.8738 0.7587 0.7929 0.7476 1.6663 0.8018 1.7208 0.7548 0.7808 1.6404 0.8011 0.8047 1.6495 0.7750 0.8053 3.6474 0.9905 0.9933 0.9904 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5375 0.4999 0.5648 0.2395 0.2716 0.7610 0.7662 0.7035 0.1631 0.1876 0.7371 0.9005 0.6309 0.1698 0.7539 0.6810 0.1268 0.1243 0.6725 0.6416 0.7661 0.6803 0.9569 0.8717 0.8614 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 16 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010038469 -857.949265228614 21.29975 -18.77419 2.52556 -0.78631 -0.40897 -1.19529 4.42823 -4.73799 -0.30976 2.81125 7.14563 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:1.07,1.46,1.1684;1.5643,.8724,1.8606;1.5559,1.3321,.2387;3.1563,-.0846,2.6061;.33,2.0703,-2.7264;.3436,1.4849,-3.4927;-1.2416,.3323,.9129;.1481,1.0533,1.0547;-.4684,1.81,-2.2414;-1.8253,.7567,1.5674;2.2177,-.0679,2.8252;1.8641,-.9377,2.5082;1.4343,-1.6043,-.8908;1.6692,-2.2744,-1.5418;.4861,-1.4458,-1.0196;2.1623,1.0621,-1.0264;2.0289,.0938,-1.0997;1.5399,1.4524,-1.6897;1.1251,-2.2937,1.8072;.1867,-2.0948,1.9058;1.2984,-2.1374,.859;-1.9547,.0451,-.3223;-3.2913,-.2689,-.0818;-1.9208,1.1416,-1.2184;-1.3226,-1.0437,-.9574; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 801.2107782379 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 1.989e-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:1.07,1.46,1.1684;1.5643,.8724,1.8606;1.5559,1.3321,.2387;3.1563,-.0846,2.6061;.33,2.0703,-2.7264;.3436,1.4849,-3.4927;-1.2416,.3323,.9129;.1481,1.0533,1.0547;-.4684,1.81,-2.2414;-1.8253,.7567,1.5674;2.2177,-.0679,2.8252;1.8641,-.9377,2.5082;1.4343,-1.6043,-.8908;1.6692,-2.2744,-1.5418;.4861,-1.4458,-1.0196;2.1623,1.0621,-1.0264;2.0289,.0938,-1.0997;1.5399,1.4524,-1.6897;1.1251,-2.2937,1.8072;.1867,-2.0948,1.9058;1.2984,-2.1374,.859;-1.9547,.0451,-.3223;-3.2913,-.2689,-.0818;-1.9208,1.1416,-1.2184;-1.3226,-1.0437,-.9574; 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 1751 GEPOL Volume 1141.9329 GEPOL Surface-area 843.1964 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02699101 801.21077824 -1659.23776924 -2785.26578314 1126.02801390 -0.07524728 -1710.70606925 852.67907824 2.00627189 50.999881824152 50.999881824152 101.999763648305 -54.236613462502 -4.636938914592 -58.873552377094 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 -681.6754 -681.5565 -681.3759 -531.3446 -530.7531 -530.5142 -530.4681 -530.3651 -530.3049 -530.2344 -191.9146 -35.5230 -34.2715 -34.1291 -31.8269 -30.7601 -30.6132 -30.4500 -30.0443 -30.0309 -29.8213 -17.3723 -17.0089 -16.9238 -16.5318 -16.2572 -16.2196 -16.1508 -15.9770 -15.6598 -15.0877 -14.9691 -13.6120 -13.2568 -13.1055 -12.8185 -12.7491 -12.6075 -12.5420 -12.3244 -12.1532 -11.9667 -11.8283 -11.4131 -11.0017 -10.5454 -10.4362 -10.3080 -10.2398 -10.1583 -10.0541 2.8180 3.9469 4.3668 4.5722 5.1228 6.1315 6.3453 6.6884 7.3420 7.4814 7.6110 8.4747 8.8694 9.1506 9.3444 9.7175 10.3581 10.8766 12.4233 12.9441 14.1618 14.9451 20.8864 21.6852 22.4673 23.1660 23.3882 23.7589 24.2278 24.7744 24.9676 25.1199 25.4875 25.7798 26.2982 26.4992 26.7173 27.1367 27.5351 28.3268 28.4046 28.7905 29.6860 29.8183 30.2857 30.6793 30.9113 31.4861 31.6267 31.7907 31.9193 32.3653 32.4579 32.6812 32.9787 33.1992 33.5256 33.8915 34.3440 34.8630 35.0531 35.3302 35.5781 35.8776 36.4135 36.6847 37.0985 37.5240 37.5878 38.2604 39.0856 41.1947 42.2015 42.8092 44.7844 46.1427 46.4613 46.8852 47.0099 47.4903 47.7981 47.9331 47.9727 48.0779 48.1254 48.2664 48.3172 48.4156 48.4725 48.5776 48.6628 48.8158 49.1364 49.2462 49.4044 49.6594 49.8941 50.4445 50.9879 51.2876 52.1133 52.2019 52.6130 53.3396 53.9631 54.3522 54.7601 56.4429 62.6023 65.0770 66.2882 67.2400 67.4452 68.3977 68.6003 68.7540 70.2932 70.6276 72.3121 73.4691 73.7913 74.0948 74.3680 75.0203 75.2784 78.6114 79.3035 83.6307 87.3642 88.8128 89.3184 270.9966 688.6712 689.8170 692.1550 693.1558 695.3940 696.5275 698.6982 890.0155 890.7328 898.1478 -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 -0.912482 0.500349 0.503095 0.473395 -0.892227 0.469256 -0.770249 0.515292 0.470835 0.482583 -0.902676 0.473538 -0.878272 0.480226 0.480974 -0.931935 0.468933 0.471217 -0.901679 0.462278 0.464299 0.705312 -0.404635 -0.415323 -0.412104 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 8.9125 0.4997 0.4969 0.5266 8.8922 0.5307 8.7702 0.4847 0.5292 0.5174 8.9027 0.5265 8.8783 0.5198 0.5190 8.9319 0.5311 0.5288 8.9017 0.5377 0.5357 4.2947 9.4046 9.4153 9.4121 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 -0.9125 0.5003 0.5031 0.4734 -0.8922 0.4693 -0.7702 0.5153 0.4708 0.4826 -0.9027 0.4735 -0.8783 0.4802 0.4810 -0.9319 0.4689 0.4712 -0.9017 0.4623 0.4643 0.7053 -0.4046 -0.4153 -0.4121 1.6690 0.7779 0.7706 0.7609 1.6624 0.7644 1.8744 0.7597 0.7929 0.7477 1.6668 0.8019 1.7190 0.7553 0.7806 1.6408 0.8015 0.8047 1.6504 0.7747 0.8057 3.6479 0.9907 0.9936 0.9937 1.6690 0.7779 0.7706 0.7609 1.6624 0.7644 1.8744 0.7597 0.7929 0.7477 1.6668 0.8019 1.7190 0.7553 0.7806 1.6408 0.8015 0.8047 1.6504 0.7747 0.8057 3.6479 0.9907 0.9936 0.9937 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5369 0.4995 0.5645 0.2398 0.2721 0.7609 0.7662 0.7022 0.1639 0.1890 0.7378 0.8986 0.6312 0.1697 0.7545 0.6805 0.1263 0.1230 0.6733 0.6407 0.7659 0.6819 0.9578 0.8704 0.8640 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 16 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010036081 -857.949197618482 21.25150 -18.72218 2.52932 -0.59645 -0.51372 -1.11017 4.37448 -4.73313 -0.35866 2.78542 7.07997 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:1.066,1.4624,1.1732;1.5587,.8748,1.8657;1.5537,1.329,.2456;3.161,-.079,2.6;.3384,2.0563,-2.7317;.3434,1.4648,-3.4923;-1.2504,.3509,.9098;.1415,1.0616,1.0599;-.4627,1.811,-2.2456;-1.8331,.7086,1.5886;2.2234,-.0665,2.8233;1.8707,-.9367,2.5053;1.4331,-1.6075,-.8927;1.6701,-2.2751,-1.5454;.4861,-1.4452,-1.0246;2.1631,1.0556,-1.0182;2.0318,.087,-1.0898;1.5436,1.4425,-1.6855;1.1295,-2.2878,1.7998;.1932,-2.0817,1.8997;1.3017,-2.1347,.8505;-1.96,.0592,-.323;-3.2948,-.2658,-.0845;-1.9311,1.1562,-1.2185;-1.3206,-1.0262,-.9638; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 801.1306662487 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 1.990e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.044 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:1.066,1.4624,1.1732;1.5587,.8748,1.8657;1.5537,1.329,.2456;3.161,-.079,2.6;.3384,2.0563,-2.7317;.3434,1.4648,-3.4923;-1.2504,.3509,.9098;.1415,1.0616,1.0599;-.4627,1.811,-2.2456;-1.8331,.7086,1.5886;2.2234,-.0665,2.8233;1.8707,-.9367,2.5053;1.4331,-1.6075,-.8927;1.6701,-2.2751,-1.5454;.4861,-1.4452,-1.0246;2.1631,1.0556,-1.0182;2.0318,.087,-1.0898;1.5436,1.4425,-1.6855;1.1295,-2.2878,1.7998;.1932,-2.0817,1.8997;1.3017,-2.1347,.8505;-1.96,.0592,-.323;-3.2948,-.2658,-.0845;-1.9311,1.1562,-1.2185;-1.3206,-1.0262,-.9638; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1756 GEPOL Volume 1142.2394 GEPOL Surface-area 843.2164 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02699532 801.13066625 -1659.15766157 -2785.10331691 1125.94565534 -0.07522858 -1710.73097166 852.70397633 2.00624252 50.999876637952 50.999876637952 101.999753275905 -54.240216562328 -4.637177703283 -58.877394265610 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 -681.6488 -681.5444 -681.3781 -531.3487 -530.7615 -530.5092 -530.4704 -530.3622 -530.2975 -530.2270 -191.9157 -35.5020 -34.2419 -34.1249 -31.8321 -30.7710 -30.6130 -30.4569 -30.0608 -30.0301 -29.8796 -17.3890 -17.0219 -16.9446 -16.5539 -16.2638 -16.2197 -16.1497 -15.9773 -15.6806 -15.0809 -14.9700 -13.6196 -13.2615 -13.0992 -12.8080 -12.7440 -12.6111 -12.5395 -12.3179 -12.1509 -11.9559 -11.8226 -11.4066 -10.9974 -10.5459 -10.4376 -10.3104 -10.2436 -10.1566 -10.0665 2.8249 3.9495 4.3818 4.6077 5.1511 6.1429 6.3547 6.6802 7.3416 7.4881 7.6281 8.4542 8.8709 9.1564 9.3503 9.7324 10.3518 10.8870 12.4111 12.9541 14.1660 14.9315 20.8932 21.6837 22.4586 23.1630 23.3908 23.7629 24.2319 24.8051 24.9764 25.1279 25.4856 25.7918 26.2942 26.5247 26.7195 27.1426 27.5477 28.3345 28.4508 28.8080 29.6818 29.8369 30.2697 30.6971 30.9462 31.4857 31.6664 31.7675 31.9210 32.3668 32.4393 32.6651 32.9787 33.1979 33.5294 33.9498 34.3616 34.8694 35.0538 35.3259 35.5815 35.8835 36.4046 36.6640 37.0277 37.4865 37.5778 38.2580 39.0373 41.2502 42.2187 42.8003 44.7835 46.1188 46.4172 46.8902 46.9875 47.4976 47.7947 47.9238 47.9714 48.0739 48.1214 48.2566 48.3153 48.4228 48.4689 48.5779 48.6677 48.8058 49.1286 49.2318 49.4008 49.6588 49.9161 50.5569 50.9802 51.2776 52.1147 52.1904 52.5879 53.3282 53.9336 54.3025 54.7479 56.5184 62.6757 64.9415 66.0971 67.2389 67.4475 68.4026 68.6501 68.7510 70.3842 70.6768 72.5349 73.5214 73.8179 74.1936 74.4227 75.0687 75.2963 78.6652 79.3371 83.6375 87.3218 88.7732 89.2929 270.9959 688.6739 689.7995 692.1335 693.1701 695.3908 696.5124 698.6866 889.9726 890.7093 898.1106 -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 -0.912374 0.500298 0.503125 0.473285 -0.891835 0.469308 -0.770044 0.516240 0.470739 0.483321 -0.902918 0.473531 -0.877957 0.480611 0.480808 -0.932169 0.469151 0.471202 -0.902219 0.462074 0.464689 0.706199 -0.405261 -0.415380 -0.414423 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 8.9124 0.4997 0.4969 0.5267 8.8918 0.5307 8.7700 0.4838 0.5293 0.5167 8.9029 0.5265 8.8780 0.5194 0.5192 8.9322 0.5308 0.5288 8.9022 0.5379 0.5353 4.2938 9.4053 9.4154 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 -0.9124 0.5003 0.5031 0.4733 -0.8918 0.4693 -0.7700 0.5162 0.4707 0.4833 -0.9029 0.4735 -0.8780 0.4806 0.4808 -0.9322 0.4692 0.4712 -0.9022 0.4621 0.4647 0.7062 -0.4053 -0.4154 -0.4144 1.6695 0.7782 0.7705 0.7610 1.6628 0.7643 1.8740 0.7586 0.7928 0.7471 1.6664 0.8019 1.7200 0.7550 0.7809 1.6406 0.8013 0.8046 1.6499 0.7748 0.8054 3.6463 0.9901 0.9930 0.9905 1.6695 0.7782 0.7705 0.7610 1.6628 0.7643 1.8740 0.7586 0.7928 0.7471 1.6664 0.8019 1.7200 0.7550 0.7809 1.6406 0.8013 0.8046 1.6499 0.7748 0.8054 3.6463 0.9901 0.9930 0.9905 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5373 0.4998 0.5645 0.2395 0.2717 0.7610 0.7662 0.7032 0.1633 0.1877 0.7371 0.9005 0.6309 0.1698 0.7541 0.6806 0.1266 0.1239 0.6728 0.6413 0.7660 0.6808 0.9568 0.8712 0.8609 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 16 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010034769 -857.949320335905 21.28677 -18.75915 2.52762 -0.73263 -0.42941 -1.16205 4.41239 -4.73587 -0.32348 2.80069 7.11879 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:1.0674,1.4607,1.1707;1.5601,.873,1.8632;1.555,1.3286,.2427;3.1596,-.0827,2.6024;.3349,2.0601,-2.7285;.3388,1.4742,-3.4933;-1.2502,.3497,.9101;.1433,1.059,1.0569;-.4656,1.8116,-2.2434;-1.8305,.727,1.5813;2.2215,-.0673,2.8236;1.8677,-.9381,2.5084;1.4356,-1.6074,-.8908;1.6719,-2.2756,-1.543;.4886,-1.4447,-1.0222;2.1636,1.0568,-1.0216;2.0333,.0881,-1.0927;1.5422,1.4432,-1.6874;1.1284,-2.2905,1.8024;.192,-2.0855,1.9022;1.3007,-2.1369,.8533;-1.9589,.0564,-.3228;-3.2933,-.2712,-.0843;-1.9333,1.1531,-1.219;-1.3168,-1.028,-.9623; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 801.1191537446 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 1.989e-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:1.0674,1.4607,1.1707;1.5601,.873,1.8632;1.555,1.3286,.2427;3.1596,-.0827,2.6024;.3349,2.0601,-2.7285;.3388,1.4742,-3.4933;-1.2502,.3497,.9101;.1433,1.059,1.0569;-.4656,1.8116,-2.2434;-1.8305,.727,1.5813;2.2215,-.0673,2.8236;1.8677,-.9381,2.5084;1.4356,-1.6074,-.8908;1.6719,-2.2756,-1.543;.4886,-1.4447,-1.0222;2.1636,1.0568,-1.0216;2.0333,.0881,-1.0927;1.5422,1.4432,-1.6874;1.1284,-2.2905,1.8024;.192,-2.0855,1.9022;1.3007,-2.1369,.8533;-1.9589,.0564,-.3228;-3.2933,-.2712,-.0843;-1.9333,1.1531,-1.219;-1.3168,-1.028,-.9623; 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 1754 GEPOL Volume 1142.0261 GEPOL Surface-area 843.0859 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02701508 801.11915374 -1659.14616882 -2785.07629086 1125.93012204 -0.07521243 -1710.72464402 852.69762894 2.00625003 50.999878279732 50.999878279732 101.999756559465 -54.239675094473 -4.637149418687 -58.876824513160 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 -681.6584 -681.5488 -681.3763 -531.3468 -530.7554 -530.5103 -530.4647 -530.3619 -530.2986 -530.1987 -191.9179 -35.5036 -34.2469 -34.1235 -31.8310 -30.7681 -30.6137 -30.4567 -30.0579 -30.0316 -29.8701 -17.3882 -17.0194 -16.9415 -16.5505 -16.2655 -16.2194 -16.1515 -15.9785 -15.6781 -15.0807 -14.9687 -13.6147 -13.2590 -13.0995 -12.8092 -12.7431 -12.6106 -12.5389 -12.3184 -12.1510 -11.9575 -11.8234 -11.4078 -10.9948 -10.5452 -10.4366 -10.3102 -10.2433 -10.1553 -10.0600 2.8264 3.9507 4.3819 4.6073 5.1462 6.1432 6.3548 6.6841 7.3453 7.4868 7.6251 8.4613 8.8746 9.1534 9.3523 9.7339 10.3551 10.8849 12.4100 12.9565 14.1625 14.9294 20.8939 21.6850 22.4643 23.1642 23.3892 23.7628 24.2267 24.7954 24.9749 25.1297 25.4867 25.7932 26.2983 26.5243 26.7182 27.1424 27.5448 28.3340 28.4491 28.8107 29.6833 29.8375 30.2796 30.6937 30.9421 31.4885 31.6651 31.7733 31.9192 32.3662 32.4462 32.6692 32.9785 33.2003 33.5280 33.9302 34.3592 34.8694 35.0539 35.3261 35.5910 35.8804 36.4035 36.6645 37.0510 37.4953 37.5794 38.2619 39.0621 41.2483 42.2182 42.7983 44.7830 46.1264 46.4269 46.8882 46.9923 47.4990 47.7980 47.9247 47.9697 48.0756 48.1221 48.2592 48.3147 48.4094 48.4686 48.5759 48.6665 48.8081 49.1313 49.2266 49.4036 49.6605 49.9166 50.4922 50.9863 51.2790 52.1181 52.1943 52.5926 53.3317 53.9455 54.3223 54.7520 56.5065 62.6794 64.9847 66.1314 67.2497 67.4538 68.4100 68.6182 68.7426 70.3660 70.6702 72.5296 73.5215 73.8168 74.1922 74.4240 75.0607 75.2988 78.6635 79.3332 83.6452 87.3192 88.7732 89.2913 270.9883 688.6789 689.8066 692.1425 693.1770 695.3925 696.5240 698.6937 889.9710 890.7105 898.1093 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 -0.912496 0.500357 0.503087 0.473318 -0.891788 0.469258 -0.768916 0.515971 0.470757 0.483094 -0.902899 0.473544 -0.878027 0.480483 0.480764 -0.932079 0.469095 0.471260 -0.902119 0.462138 0.464582 0.705907 -0.405304 -0.415557 -0.414430 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 8.9125 0.4996 0.4969 0.5267 8.8918 0.5307 8.7689 0.4840 0.5292 0.5169 8.9029 0.5265 8.8780 0.5195 0.5192 8.9321 0.5309 0.5287 8.9021 0.5379 0.5354 4.2941 9.4053 9.4156 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 -0.9125 0.5004 0.5031 0.4733 -0.8918 0.4693 -0.7689 0.5160 0.4708 0.4831 -0.9029 0.4735 -0.8780 0.4805 0.4808 -0.9321 0.4691 0.4713 -0.9021 0.4621 0.4646 0.7059 -0.4053 -0.4156 -0.4144 1.6692 0.7781 0.7706 0.7610 1.6628 0.7644 1.8755 0.7589 0.7928 0.7472 1.6664 0.8019 1.7198 0.7551 0.7809 1.6407 0.8014 0.8046 1.6500 0.7747 0.8056 3.6466 0.9899 0.9929 0.9905 1.6692 0.7781 0.7706 0.7610 1.6628 0.7644 1.8755 0.7589 0.7928 0.7472 1.6664 0.8019 1.7198 0.7551 0.7809 1.6407 0.8014 0.8046 1.6500 0.7747 0.8056 3.6466 0.9899 0.9929 0.9905 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5372 0.4997 0.5643 0.2395 0.2719 0.7609 0.7662 0.7031 0.1633 0.1883 0.7372 0.9013 0.6310 0.1698 0.7542 0.6805 0.1265 0.1238 0.6730 0.6411 0.7660 0.6810 0.9568 0.8709 0.8606 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 16 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010033449 -857.949342213053 21.27887 -18.75039 2.52848 -0.69587 -0.44733 -1.14321 4.40497 -4.73606 -0.33109 2.79459 7.10329 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:1.0677,1.4582,1.1696;1.5586,.8705,1.8632;1.557,1.3258,.2427;3.1598,-.0828,2.6028;.3334,2.061,-2.7271;.3339,1.4753,-3.4913;-1.2529,.3525,.9094;.1434,1.0575,1.0542;-.467,1.8155,-2.2413;-1.8309,.7377,1.5781;2.2216,-.0687,2.8235;1.8688,-.9396,2.5077;1.4377,-1.6077,-.8885;1.6744,-2.2757,-1.5406;.4909,-1.4447,-1.0207;2.1644,1.0566,-1.023;2.0348,.088,-1.0944;1.542,1.4433,-1.6875;1.1281,-2.2919,1.8034;.1924,-2.0852,1.9025;1.3015,-2.1389,.8544;-1.9595,.0566,-.3231;-3.2931,-.2755,-.0849;-1.9368,1.1526,-1.2204;-1.3138,-1.0266,-.9628; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 801.0707758582 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 1.989e-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:1.0677,1.4582,1.1696;1.5586,.8705,1.8632;1.557,1.3258,.2427;3.1598,-.0828,2.6028;.3334,2.061,-2.7271;.3339,1.4753,-3.4913;-1.2529,.3525,.9094;.1434,1.0575,1.0542;-.467,1.8155,-2.2413;-1.8309,.7377,1.5781;2.2216,-.0687,2.8235;1.8688,-.9396,2.5077;1.4377,-1.6077,-.8885;1.6744,-2.2757,-1.5406;.4909,-1.4447,-1.0207;2.1644,1.0566,-1.023;2.0348,.088,-1.0944;1.542,1.4433,-1.6875;1.1281,-2.2919,1.8034;.1924,-2.0852,1.9025;1.3015,-2.1389,.8544;-1.9595,.0566,-.3231;-3.2931,-.2755,-.0849;-1.9368,1.1526,-1.2204;-1.3138,-1.0266,-.9628; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1752 GEPOL Volume 1141.9031 GEPOL Surface-area 842.9384 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02700686 801.07077586 -1659.09778272 -2784.97848813 1125.88070541 -0.07527734 -1710.73032817 852.70332131 2.00624330 50.999879377323 50.999879377323 101.999758754646 -54.240335855237 -4.637173189480 -58.877509044717 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 -681.6537 -681.5457 -681.3730 -531.3494 -530.7558 -530.5101 -530.4657 -530.3629 -530.2977 -530.2088 -191.9171 -35.4979 -34.2406 -34.1200 -31.8331 -30.7699 -30.6170 -30.4615 -30.0626 -30.0341 -29.8765 -17.3908 -17.0221 -16.9426 -16.5521 -16.2704 -16.2212 -16.1549 -15.9817 -15.6804 -15.0778 -14.9668 -13.6111 -13.2582 -13.0990 -12.8064 -12.7408 -12.6116 -12.5395 -12.3200 -12.1508 -11.9548 -11.8224 -11.4054 -10.9971 -10.5461 -10.4370 -10.3116 -10.2456 -10.1565 -10.0643 2.8272 3.9529 4.3819 4.6063 5.1466 6.1436 6.3596 6.6820 7.3473 7.4847 7.6251 8.4641 8.8760 9.1547 9.3536 9.7356 10.3540 10.8853 12.4078 12.9623 14.1583 14.9260 20.8965 21.6887 22.4647 23.1564 23.3877 23.7641 24.2271 24.7877 24.9730 25.1324 25.4884 25.7941 26.2998 26.5301 26.7151 27.1422 27.5435 28.3340 28.4465 28.8112 29.6856 29.8343 30.2830 30.6961 30.9480 31.4902 31.6671 31.7746 31.9183 32.3627 32.4474 32.6701 32.9780 33.2007 33.5304 33.9191 34.3620 34.8708 35.0544 35.3255 35.5968 35.8768 36.4052 36.6635 37.0558 37.4989 37.5806 38.2674 39.0758 41.2604 42.2189 42.7968 44.7837 46.1407 46.4270 46.8872 46.9904 47.5014 47.7981 47.9187 47.9687 48.0761 48.1212 48.2572 48.3134 48.3941 48.4660 48.5738 48.6651 48.8064 49.1302 49.2226 49.4005 49.6636 49.9170 50.4361 50.9950 51.2745 52.1234 52.1960 52.5878 53.3322 53.9437 54.3320 54.7499 56.5100 62.7085 64.9784 66.1303 67.2502 67.4556 68.4037 68.5826 68.7507 70.3634 70.6752 72.5473 73.5307 73.8292 74.1988 74.4460 75.0607 75.3008 78.6643 79.3303 83.6541 87.3039 88.7653 89.2873 270.9840 688.6814 689.8039 692.1397 693.1703 695.3944 696.5181 698.6939 889.9678 890.7066 898.1020 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 -0.912528 0.500371 0.503085 0.473314 -0.891814 0.469283 -0.768648 0.516091 0.470763 0.483307 -0.902916 0.473548 -0.878071 0.480464 0.480709 -0.932015 0.469117 0.471316 -0.902146 0.462175 0.464618 0.706022 -0.405453 -0.415646 -0.414950 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 8.9125 0.4996 0.4969 0.5267 8.8918 0.5307 8.7686 0.4839 0.5292 0.5167 8.9029 0.5265 8.8781 0.5195 0.5193 8.9320 0.5309 0.5287 8.9021 0.5378 0.5354 4.2940 9.4055 9.4156 9.4150 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 -0.9125 0.5004 0.5031 0.4733 -0.8918 0.4693 -0.7686 0.5161 0.4708 0.4833 -0.9029 0.4735 -0.8781 0.4805 0.4807 -0.9320 0.4691 0.4713 -0.9021 0.4622 0.4646 0.7060 -0.4055 -0.4156 -0.4150 1.6691 0.7781 0.7706 0.7610 1.6628 0.7643 1.8759 0.7588 0.7928 0.7470 1.6664 0.8019 1.7197 0.7551 0.7810 1.6408 0.8013 0.8045 1.6499 0.7746 0.8055 3.6465 0.9897 0.9928 0.9898 1.6691 0.7781 0.7706 0.7610 1.6628 0.7643 1.8759 0.7588 0.7928 0.7470 1.6664 0.8019 1.7197 0.7551 0.7810 1.6408 0.8013 0.8045 1.6499 0.7746 0.8055 3.6465 0.9897 0.9928 0.9898 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5372 0.4998 0.5642 0.2395 0.2719 0.7609 0.7663 0.7033 0.1632 0.1882 0.7370 0.9021 0.6310 0.1698 0.7543 0.6805 0.1264 0.1239 0.6730 0.6413 0.7660 0.6809 0.9567 0.8709 0.8598 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 16 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010032285 -857.949357489855 21.28332 -18.75065 2.53267 -0.68315 -0.44742 -1.13057 4.40995 -4.73961 -0.32966 2.79308 7.09944 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:1.0677,1.4582,1.1696;1.5586,.8705,1.8632;1.557,1.3258,.2427;3.1598,-.0828,2.6028;.3334,2.061,-2.7271;.3339,1.4753,-3.4913;-1.2529,.3525,.9094;.1434,1.0575,1.0542;-.467,1.8155,-2.2413;-1.8309,.7377,1.5781;2.2216,-.0687,2.8235;1.8688,-.9396,2.5077;1.4377,-1.6077,-.8885;1.6744,-2.2757,-1.5406;.4909,-1.4447,-1.0207;2.1644,1.0566,-1.023;2.0348,.088,-1.0944;1.542,1.4433,-1.6875;1.1281,-2.2919,1.8034;.1924,-2.0852,1.9025;1.3015,-2.1389,.8544;-1.9595,.0566,-.3231;-3.2931,-.2755,-.0849;-1.9368,1.1526,-1.2204;-1.3138,-1.0266,-.9628; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 801.0707758582 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 1.989e-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 0.012 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.0677,1.4582,1.1696;1.5586,.8705,1.8632;1.557,1.3258,.2427;3.1598,-.0828,2.6028;.3334,2.061,-2.7271;.3339,1.4753,-3.4913;-1.2529,.3525,.9094;.1434,1.0575,1.0542;-.467,1.8155,-2.2413;-1.8309,.7377,1.5781;2.2216,-.0687,2.8235;1.8688,-.9396,2.5077;1.4377,-1.6077,-.8885;1.6744,-2.2757,-1.5406;.4909,-1.4447,-1.0207;2.1644,1.0566,-1.023;2.0348,.088,-1.0944;1.542,1.4433,-1.6875;1.1281,-2.2919,1.8034;.1924,-2.0852,1.9025;1.3015,-2.1389,.8544;-1.9595,.0566,-.3231;-3.2931,-.2755,-.0849;-1.9368,1.1526,-1.2204;-1.3138,-1.0266,-.9628; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1752 GEPOL Volume 1141.9031 GEPOL Surface-area 842.9384 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02698435 801.07077586 -1659.09776021 -2784.97699969 1125.87923949 -0.07527784 -1710.72886638 852.70188203 2.00624498 50.999879374919 50.999879374919 101.999758749838 -54.240293789638 -4.637171739134 -58.877465528772 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 -681.6564 -681.5465 -681.3736 -531.3482 -530.7550 -530.5097 -530.4602 -530.3618 -530.2963 -530.2026 -191.9173 -35.4984 -34.2414 -34.1202 -31.8326 -30.7695 -30.6161 -30.4601 -30.0614 -30.0334 -29.8748 -17.3905 -17.0217 -16.9423 -16.5517 -16.2690 -16.2210 -16.1544 -15.9812 -15.6797 -15.0779 -14.9668 -13.6106 -13.2576 -13.0986 -12.8067 -12.7408 -12.6110 -12.5393 -12.3192 -12.1507 -11.9549 -11.8225 -11.4057 -10.9959 -10.5457 -10.4366 -10.3110 -10.2439 -10.1557 -10.0629 2.8275 3.9536 4.3822 4.6066 5.1471 6.1440 6.3598 6.6823 7.3474 7.4851 7.6254 8.4642 8.8764 9.1550 9.3540 9.7361 10.3543 10.8857 12.4077 12.9625 14.1585 14.9259 20.8968 21.6890 22.4649 23.1566 23.3885 23.7644 24.2274 24.7879 24.9734 25.1331 25.4887 25.7949 26.3004 26.5309 26.7154 27.1426 27.5441 28.3344 28.4471 28.8116 29.6861 29.8346 30.2834 30.6965 30.9483 31.4907 31.6676 31.7755 31.9188 32.3633 32.4477 32.6702 32.9782 33.2008 33.5308 33.9191 34.3622 34.8710 35.0545 35.3255 35.5969 35.8771 36.4055 36.6637 37.0562 37.4989 37.5807 38.2676 39.0764 41.2609 42.2192 42.7969 44.7840 46.1407 46.4270 46.8875 46.9908 47.5018 47.7984 47.9201 47.9692 48.0765 48.1216 48.2575 48.3141 48.3951 48.4670 48.5743 48.6655 48.8071 49.1305 49.2225 49.4011 49.6640 49.9177 50.4366 50.9958 51.2751 52.1239 52.1961 52.5882 53.3326 53.9440 54.3323 54.7507 56.5104 62.7094 64.9787 66.1303 67.2512 67.4564 68.4040 68.5828 68.7509 70.3640 70.6756 72.5481 73.5316 73.8297 74.1994 74.4463 75.0611 75.3013 78.6648 79.3306 83.6549 87.3037 88.7651 89.2871 270.9839 688.6824 689.8066 692.1425 693.1732 695.3959 696.5206 698.6950 889.9663 890.7058 898.1008 -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 -0.912521 0.500369 0.503076 0.473314 -0.891738 0.469253 -0.768521 0.516084 0.470739 0.483270 -0.902916 0.473542 -0.878061 0.480460 0.480707 -0.932001 0.469111 0.471296 -0.902130 0.462174 0.464609 0.705999 -0.405462 -0.415661 -0.414993 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 8.9125 0.4996 0.4969 0.5267 8.8917 0.5307 8.7685 0.4839 0.5293 0.5167 8.9029 0.5265 8.8781 0.5195 0.5193 8.9320 0.5309 0.5287 8.9021 0.5378 0.5354 4.2940 9.4055 9.4157 9.4150 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 -0.9125 0.5004 0.5031 0.4733 -0.8917 0.4693 -0.7685 0.5161 0.4707 0.4833 -0.9029 0.4735 -0.8781 0.4805 0.4807 -0.9320 0.4691 0.4713 -0.9021 0.4622 0.4646 0.7060 -0.4055 -0.4157 -0.4150 1.6691 0.7781 0.7706 0.7610 1.6629 0.7644 1.8760 0.7588 0.7928 0.7470 1.6664 0.8019 1.7197 0.7551 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