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:.9019,1.8151,.7396;1.7078,1.1185,.5573;.7158,2.2539,-.1607;2.5193,.1249,-.7526;-.0429,-1.429,2.8924;-.5134,-.8166,2.296;-1.2039,.3418,1.0828;.0794,1.2605,.929;-.6071,-2.208,2.9426;-1.877,.8571,1.5427;2.696,.2271,.2026;2.4528,-.6541,.6034;1.9544,-2.1098,1.2051;1.247,-1.8873,1.8589;1.4741,-2.4807,.4551;.4348,2.6956,-1.6416;.8094,1.9136,-2.0916;-.5181,2.5868,-1.73;1.495,.1996,-2.3448;1.7158,-.1957,-3.1947;.7513,-.3166,-2.0055;-1.7126,-.2651,-.1495;-.6831,-1.0582,-.6823;-2.8319,-1.0582,.116;-2.0585,.7121,-1.1016; 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 817.4142040035 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 2.027e-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 0.023 sec Total time needed 0.036 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9019,1.8151,.7396;1.7078,1.1185,.5573;.7158,2.2539,-.1607;2.5193,.1249,-.7526;-.0429,-1.429,2.8924;-.5134,-.8166,2.296;-1.2039,.3418,1.0828;.0794,1.2605,.929;-.6071,-2.208,2.9426;-1.877,.8571,1.5427;2.696,.2271,.2026;2.4528,-.6541,.6034;1.9544,-2.1098,1.2051;1.247,-1.8873,1.8589;1.4741,-2.4807,.4551;.4348,2.6956,-1.6416;.8094,1.9136,-2.0916;-.5181,2.5868,-1.73;1.495,.1996,-2.3448;1.7158,-.1957,-3.1947;.7513,-.3166,-2.0055;-1.7126,-.2651,-.1495;-.6831,-1.0582,-.6823;-2.8319,-1.0582,.116;-2.0585,.7121,-1.1016; 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 1758 GEPOL Volume 1150.7891 GEPOL Surface-area 834.3382 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02721484 817.41420400 -1675.44141885 -2817.32762941 1141.88621057 -0.07193571 -1710.71089223 852.68367739 2.00626673 51.000100288605 51.000100288605 102.000200577210 -54.235945518622 -4.637378858786 -58.873324377408 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5723 -681.3283 -681.3195 -531.4321 -530.7385 -530.6382 -530.5105 -530.4523 -530.2350 -530.1875 -191.8550 -35.3992 -34.1520 -33.9914 -31.9227 -30.7339 -30.6254 -30.4031 -30.3297 -29.9697 -29.7925 -17.2899 -17.1042 -16.9168 -16.5681 -16.2249 -16.1259 -16.0973 -15.8975 -15.7540 -15.0130 -14.9259 -13.6117 -13.1793 -13.0054 -12.8273 -12.7577 -12.5943 -12.5097 -12.3180 -12.1698 -11.8418 -11.7882 -11.3144 -11.0695 -10.5382 -10.4955 -10.4187 -10.1691 -10.0659 -10.0472 2.7979 3.7803 4.2342 5.0044 5.1983 5.8283 6.4173 7.0835 7.2792 7.6764 7.9418 8.2099 8.4141 8.9713 9.4322 9.6961 10.3068 10.7810 12.3996 13.2141 13.8698 15.1073 20.6832 21.2962 22.6968 23.1585 23.3254 23.6754 24.1595 24.9236 25.0393 25.4615 25.8156 26.0497 26.2994 26.9272 27.0526 27.3091 27.4584 28.2587 28.7049 28.9963 29.3463 29.6499 29.7509 30.5410 30.7579 31.3206 31.5598 31.9974 32.0866 32.4696 32.5930 32.9117 33.1578 33.3099 33.7364 34.0576 34.2678 34.7594 35.1714 35.3160 36.2153 36.5069 36.7770 37.0160 37.2957 37.6094 38.2083 38.9753 39.7754 40.1221 41.2270 41.9440 45.4216 46.3255 46.5990 46.8619 47.0275 47.3951 47.7193 47.8861 47.9246 48.0428 48.1020 48.3232 48.3579 48.4692 48.5468 48.6766 48.7526 48.7838 49.0786 49.2059 49.2863 49.3206 49.7742 50.0798 50.7309 51.4653 51.8949 52.6087 53.0613 53.3919 53.7922 54.6640 55.7952 56.6666 62.3486 65.9111 66.4973 66.8968 67.3673 67.6465 67.9081 68.8239 69.8542 70.5858 72.4363 72.9285 73.0032 73.3639 74.0992 74.8166 75.9051 77.3483 79.5579 84.3336 87.6464 88.8444 89.2676 270.6459 687.9139 689.8135 691.6828 693.6972 695.3231 696.2086 698.5505 890.4930 891.1850 899.2252 -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 -0.904189 0.505623 0.496994 0.469590 -0.907737 0.479300 -0.772928 0.518179 0.463261 0.488414 -0.926716 0.476742 -0.911950 0.463903 0.458904 -0.889186 0.471052 0.471417 -0.871272 0.480665 0.474716 0.699517 -0.412215 -0.405480 -0.416605 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 8.9042 0.4944 0.5030 0.5304 8.9077 0.5207 8.7729 0.4818 0.5367 0.5116 8.9267 0.5233 8.9119 0.5361 0.5411 8.8892 0.5289 0.5286 8.8713 0.5193 0.5253 4.3005 9.4122 9.4055 9.4166 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 -0.9042 0.5056 0.4970 0.4696 -0.9077 0.4793 -0.7729 0.5182 0.4633 0.4884 -0.9267 0.4767 -0.9119 0.4639 0.4589 -0.8892 0.4711 0.4714 -0.8713 0.4807 0.4747 0.6995 -0.4122 -0.4055 -0.4166 1.6865 0.7627 0.7818 0.7977 1.6452 0.7886 1.8934 0.7573 0.7702 0.7424 1.6469 0.8020 1.6399 0.8120 0.7773 1.6845 0.7969 0.7717 1.7182 0.7553 0.7796 3.6665 0.9901 0.9924 0.9808 1.6865 0.7627 0.7818 0.7977 1.6452 0.7886 1.8934 0.7573 0.7702 0.7424 1.6469 0.8020 1.6399 0.8120 0.7773 1.6845 0.7969 0.7717 1.7182 0.7553 0.7796 3.6665 0.9901 0.9924 0.9808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4753 0.5681 0.5677 0.2888 0.2149 0.6872 0.1092 0.6693 0.7709 0.1643 0.1141 0.1840 0.7346 0.8145 0.6150 0.1860 0.6479 0.7690 0.6808 0.7503 0.1157 0.7536 0.7122 0.8846 0.9613 0.9252 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 13 5 6 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010540903 -857.948965812199 16.62312 -16.22789 0.39524 2.99393 -3.00964 -0.01571 2.75594 -3.98234 -1.22639 1.28860 3.27537 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:.9041,1.8194,.7411;1.7068,1.1198,.5568;.7174,2.2569,-.1597;2.5182,.1235,-.755;-.0454,-1.4354,2.8924;-.5116,-.8099,2.3051;-1.206,.3493,1.0855;.0799,1.2663,.9329;-.6181,-2.2078,2.9325;-1.8823,.8592,1.5468;2.694,.2261,.2001;2.4489,-.6545,.6005;1.9539,-2.1093,1.2067;1.242,-1.8903,1.8544;1.4811,-2.4883,.4579;.436,2.6942,-1.6423;.8131,1.912,-2.0906;-.5174,2.5817,-1.7325;1.4967,.1997,-2.35;1.7207,-.1923,-3.2004;.7558,-.3214,-2.0141;-1.7124,-.2637,-.1458;-.6734,-1.0465,-.6787;-2.8229,-1.0689,.1204;-2.0727,.7077,-1.0956; 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 817.2242750829 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 2.040e-02 Time for diagonalization 0.017 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 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9041,1.8194,.7411;1.7068,1.1198,.5568;.7174,2.2569,-.1597;2.5182,.1235,-.755;-.0454,-1.4354,2.8924;-.5116,-.8099,2.3051;-1.206,.3493,1.0855;.0799,1.2663,.9329;-.6181,-2.2078,2.9325;-1.8823,.8592,1.5468;2.694,.2261,.2001;2.4489,-.6545,.6005;1.9539,-2.1093,1.2067;1.242,-1.8903,1.8544;1.4811,-2.4883,.4579;.436,2.6942,-1.6423;.8131,1.912,-2.0906;-.5174,2.5817,-1.7325;1.4967,.1997,-2.35;1.7207,-.1923,-3.2004;.7558,-.3214,-2.0141;-1.7124,-.2637,-.1458;-.6734,-1.0465,-.6787;-2.8229,-1.0689,.1204;-2.0727,.7077,-1.0956; 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 1758 GEPOL Volume 1151.2058 GEPOL Surface-area 835.2060 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02713464 817.22427508 -1675.25140972 -2816.96673620 1141.71532647 -0.07193672 -1710.71181914 852.68468449 2.00626545 51.000106753648 51.000106753648 102.000213507295 -54.236201633491 -4.637301824180 -58.873503457672 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 -681.5649 -681.3270 -681.3168 -531.4373 -530.7346 -530.6469 -530.5057 -530.4529 -530.2369 -530.1703 -191.8525 -35.3969 -34.1478 -33.9952 -31.9206 -30.7364 -30.6247 -30.4045 -30.3263 -29.9668 -29.8019 -17.2829 -17.1012 -16.9139 -16.5647 -16.2167 -16.1255 -16.0902 -15.9071 -15.7547 -15.0094 -14.9235 -13.6170 -13.1807 -13.0060 -12.8291 -12.7550 -12.5933 -12.5089 -12.3192 -12.1697 -11.8379 -11.7883 -11.3118 -11.0685 -10.5380 -10.4953 -10.4190 -10.1651 -10.0709 -10.0472 2.8003 3.7778 4.2301 4.9980 5.2036 5.8279 6.4194 7.0868 7.2810 7.6741 7.9410 8.2277 8.4135 8.9558 9.4297 9.6971 10.3009 10.7446 12.3841 13.2282 13.8535 15.1053 20.6853 21.2995 22.7056 23.1701 23.3183 23.6688 24.1541 24.9155 25.0409 25.4628 25.8141 26.0635 26.3022 26.9336 27.0717 27.3048 27.4853 28.2739 28.7086 28.9938 29.3395 29.6663 29.7428 30.5341 30.7583 31.3228 31.5801 31.9819 32.0927 32.4692 32.6182 32.9196 33.1477 33.2946 33.7501 34.0366 34.2715 34.7704 35.1776 35.2941 36.1858 36.4845 36.7438 37.0080 37.2925 37.6217 38.2028 38.9433 39.7659 40.1238 41.2328 41.9217 45.4184 46.3595 46.5861 46.8571 47.0196 47.3923 47.7202 47.8843 47.9249 48.0421 48.1006 48.3170 48.3532 48.4660 48.5471 48.6757 48.7504 48.7738 49.0884 49.2200 49.2827 49.3222 49.7686 50.0571 50.7342 51.4799 51.9069 52.6276 53.0636 53.3753 53.7858 54.6762 55.7660 56.6747 62.3264 65.9018 66.5072 66.8908 67.3656 67.6431 67.9560 68.8218 69.8954 70.5738 72.4172 72.9148 73.0140 73.3401 74.0586 74.8343 75.9426 77.3021 79.5138 84.2962 87.6493 88.8676 89.2520 270.6489 687.9015 689.7849 691.6955 693.6946 695.2820 696.2214 698.5357 890.4806 891.2041 899.2114 -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 -0.903844 0.505566 0.497057 0.469498 -0.907061 0.478747 -0.773364 0.518142 0.463358 0.488125 -0.926775 0.476743 -0.911804 0.463945 0.458974 -0.889318 0.471124 0.471480 -0.871073 0.480646 0.474617 0.698925 -0.413159 -0.405619 -0.414930 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 8.9038 0.4944 0.5029 0.5305 8.9071 0.5213 8.7734 0.4819 0.5366 0.5119 8.9268 0.5233 8.9118 0.5361 0.5410 8.8893 0.5289 0.5285 8.8711 0.5194 0.5254 4.3011 9.4132 9.4056 9.4149 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9038 0.5056 0.4971 0.4695 -0.9071 0.4787 -0.7734 0.5181 0.4634 0.4881 -0.9268 0.4767 -0.9118 0.4639 0.4590 -0.8893 0.4711 0.4715 -0.8711 0.4806 0.4746 0.6989 -0.4132 -0.4056 -0.4149 1.6872 0.7628 0.7817 0.7978 1.6461 0.7890 1.8927 0.7573 0.7701 0.7427 1.6468 0.8020 1.6400 0.8121 0.7770 1.6843 0.7968 0.7715 1.7185 0.7553 0.7796 3.6673 0.9888 0.9922 0.9830 1.6872 0.7628 0.7817 0.7978 1.6461 0.7890 1.8927 0.7573 0.7701 0.7427 1.6468 0.8020 1.6400 0.8121 0.7770 1.6843 0.7968 0.7715 1.7185 0.7553 0.7796 3.6673 0.9888 0.9922 0.9830 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.4758 0.5682 0.5678 0.2883 0.2147 0.6875 0.1091 0.6705 0.7708 0.1641 0.1135 0.1839 0.7349 0.8141 0.6151 0.1858 0.6482 0.7692 0.6805 0.7505 0.1159 0.7537 0.7125 0.8834 0.9610 0.9281 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 13 5 6 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010531043 -857.949009992536 16.61392 -16.22002 0.39389 2.99458 -3.00781 -0.01323 2.71322 -3.95431 -1.24109 1.30216 3.30984 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:.9087,1.8306,.7454;1.7029,1.1238,.5564;.7208,2.2633,-.1574;2.5143,.1199,-.7602;-.0579,-1.4485,2.8923;-.5133,-.8059,2.3144;-1.2122,.3739,1.0946;.0803,1.2836,.9438;-.6433,-2.212,2.9095;-1.8965,.8692,1.5605;2.6878,.2234,.1948;2.4404,-.6565,.5947;1.9551,-2.1101,1.2119;1.2348,-1.8958,1.8488;1.4977,-2.511,.4668;.44,2.6854,-1.6457;.8197,1.9011,-2.0894;-.5138,2.5676,-1.7398;1.5071,.1997,-2.3676;1.7414,-.1811,-3.2203;.7673,-.3306,-2.0462;-1.7131,-.2558,-.1333;-.6477,-1.0063,-.6695;-2.7948,-1.0987,.1404;-2.1197,.6981,-1.0769; 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 816.4955218933 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 2.064e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9087,1.8306,.7454;1.7029,1.1238,.5564;.7208,2.2633,-.1574;2.5143,.1199,-.7602;-.0579,-1.4485,2.8923;-.5133,-.8059,2.3144;-1.2122,.3739,1.0946;.0803,1.2836,.9438;-.6433,-2.212,2.9095;-1.8965,.8692,1.5605;2.6878,.2234,.1948;2.4404,-.6565,.5947;1.9551,-2.1101,1.2119;1.2348,-1.8958,1.8488;1.4977,-2.511,.4668;.44,2.6854,-1.6457;.8197,1.9011,-2.0894;-.5138,2.5676,-1.7398;1.5071,.1997,-2.3676;1.7414,-.1811,-3.2203;.7673,-.3306,-2.0462;-1.7131,-.2558,-.1333;-.6477,-1.0063,-.6695;-2.7948,-1.0987,.1404;-2.1197,.6981,-1.0769; 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 1153.1834 GEPOL Surface-area 838.6269 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02685197 816.49552189 -1674.52237387 -2815.57007510 1141.04770123 -0.07198707 -1710.70032029 852.67346832 2.00627835 51.000134437844 51.000134437844 102.000268875688 -54.234842233831 -4.636878540013 -58.871720773844 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 -681.5307 -681.3477 -681.3021 -531.4492 -530.7418 -530.6383 -530.5000 -530.4342 -530.2498 -530.1870 -191.8570 -35.3819 -34.1300 -34.0005 -31.9209 -30.7418 -30.6202 -30.4039 -30.3155 -29.9543 -29.8211 -17.2634 -17.1020 -16.9058 -16.5592 -16.1973 -16.1221 -16.0728 -15.9233 -15.7486 -14.9958 -14.9071 -13.6299 -13.1813 -13.0007 -12.8299 -12.7433 -12.5880 -12.5023 -12.3254 -12.1699 -11.8251 -11.7897 -11.3064 -11.0645 -10.5406 -10.4901 -10.4205 -10.1582 -10.0817 -10.0582 2.8015 3.7633 4.2164 4.9800 5.2024 5.8177 6.4055 7.0919 7.2808 7.6720 7.9287 8.2679 8.4048 8.9213 9.4118 9.6839 10.2800 10.7009 12.3344 13.2614 13.7941 15.0851 20.6879 21.3072 22.7269 23.1961 23.2974 23.6581 24.1314 24.8925 25.0489 25.4647 25.8170 26.0878 26.3101 26.9288 27.1068 27.2919 27.5313 28.3125 28.7052 28.9882 29.3066 29.7037 29.7299 30.4993 30.7741 31.3153 31.6167 31.9511 32.0749 32.4560 32.6749 32.9639 33.1120 33.2724 33.7424 33.9885 34.2960 34.7931 35.1952 35.2431 36.0772 36.4615 36.6476 36.9639 37.2782 37.6409 38.1855 38.8341 39.7124 40.1393 41.2472 41.8465 45.4023 46.4034 46.5063 46.8461 47.0018 47.3773 47.7127 47.8808 47.9283 48.0412 48.0864 48.3099 48.3408 48.4558 48.5453 48.6720 48.7377 48.7585 49.0911 49.2124 49.2672 49.3231 49.7586 50.0235 50.7475 51.5026 51.9447 52.6678 53.0549 53.3329 53.7829 54.7042 55.7819 56.6673 62.2490 65.8515 66.4951 66.9104 67.3210 67.6053 68.0345 68.8263 69.9336 70.5517 72.3768 72.9149 72.9961 73.2681 73.9539 74.7902 75.9462 77.2305 79.4089 84.1703 87.6234 88.8660 89.2105 270.6024 687.8355 689.7196 691.7232 693.6907 695.1915 696.2103 698.5019 890.4325 891.2393 899.1741 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 -0.902743 0.505383 0.497181 0.469272 -0.905933 0.477884 -0.774479 0.518056 0.463408 0.487340 -0.927034 0.476808 -0.911786 0.464065 0.459661 -0.889348 0.471140 0.471491 -0.870532 0.480867 0.474537 0.698804 -0.415738 -0.406743 -0.411562 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 8.9027 0.4946 0.5028 0.5307 8.9059 0.5221 8.7745 0.4819 0.5366 0.5127 8.9270 0.5232 8.9118 0.5359 0.5403 8.8893 0.5289 0.5285 8.8705 0.5191 0.5255 4.3012 9.4157 9.4067 9.4116 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 -0.9027 0.5054 0.4972 0.4693 -0.9059 0.4779 -0.7745 0.5181 0.4634 0.4873 -0.9270 0.4768 -0.9118 0.4641 0.4597 -0.8893 0.4711 0.4715 -0.8705 0.4809 0.4745 0.6988 -0.4157 -0.4067 -0.4116 1.6893 0.7632 0.7815 0.7979 1.6472 0.7897 1.8906 0.7574 0.7700 0.7435 1.6462 0.8018 1.6398 0.8120 0.7761 1.6840 0.7970 0.7708 1.7194 0.7551 0.7793 3.6679 0.9851 0.9907 0.9875 1.6893 0.7632 0.7815 0.7979 1.6472 0.7897 1.8906 0.7574 0.7700 0.7435 1.6462 0.8018 1.6398 0.8120 0.7761 1.6840 0.7970 0.7708 1.7194 0.7551 0.7793 3.6679 0.9851 0.9907 0.9875 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.4776 0.5686 0.5679 0.2869 0.2143 0.6881 0.1086 0.6728 0.7709 0.1628 0.1121 0.1840 0.7356 0.8123 0.6156 0.1851 0.6493 0.7692 0.6795 0.7514 0.1171 0.7534 0.7136 0.8805 0.9593 0.9346 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 13 5 6 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010500259 -857.949092231456 16.60358 -16.20504 0.39854 2.95743 -2.97913 -0.02170 2.56611 -3.86060 -1.29448 1.35462 3.44316 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:.9136,1.8438,.749;1.6983,1.1298,.5572;.7253,2.2681,-.1577;2.5089,.1153,-.7653;-.079,-1.4661,2.8904;-.5181,-.7984,2.328;-1.2205,.4086,1.1079;.0797,1.3065,.9561;-.6803,-2.2188,2.8726;-1.9132,.8832,1.5837;2.6797,.2194,.1897;2.4304,-.6595,.5898;1.9597,-2.1122,1.2228;1.2259,-1.9063,1.8453;1.5261,-2.5477,.4817;.4451,2.6696,-1.6523;.8322,1.8852,-2.0909;-.5075,2.5437,-1.7532;1.5277,.2021,-2.396;1.7777,-.1607,-3.2526;.7888,-.3419,-2.0954;-1.7186,-.2417,-.1129;-.6206,-.9391,-.6686;-2.7501,-1.1462,.1784;-2.2053,.6907,-1.0408; 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 814.8411850656 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 2.097e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9136,1.8438,.749;1.6983,1.1298,.5572;.7253,2.2681,-.1577;2.5089,.1153,-.7653;-.079,-1.4661,2.8904;-.5181,-.7984,2.328;-1.2205,.4086,1.1079;.0797,1.3065,.9561;-.6803,-2.2188,2.8726;-1.9132,.8832,1.5837;2.6797,.2194,.1897;2.4304,-.6595,.5898;1.9597,-2.1122,1.2228;1.2259,-1.9063,1.8453;1.5261,-2.5477,.4817;.4451,2.6696,-1.6523;.8322,1.8852,-2.0909;-.5075,2.5437,-1.7532;1.5277,.2021,-2.396;1.7777,-.1607,-3.2526;.7888,-.3419,-2.0954;-1.7186,-.2417,-.1129;-.6206,-.9391,-.6686;-2.7501,-1.1462,.1784;-2.2053,.6907,-1.0408; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1759 GEPOL Volume 1156.4979 GEPOL Surface-area 845.5794 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02611300 814.84118507 -1672.86729807 -2812.36365811 1139.49636004 -0.07233804 -1710.65712815 852.63101515 2.00632759 51.000194654301 51.000194654301 102.000389308603 -54.229964516917 -4.635925688020 -58.865890204937 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 -681.5139 -681.3506 -681.2759 -531.4720 -530.7432 -530.6441 -530.4927 -530.4370 -530.2642 -530.1795 -191.8875 -35.3365 -34.1057 -33.9696 -31.9300 -30.7423 -30.6095 -30.3942 -30.3040 -29.9439 -29.8231 -17.2439 -17.1189 -16.8995 -16.5528 -16.1857 -16.1180 -16.0433 -15.9158 -15.7290 -14.9587 -14.8705 -13.6442 -13.1720 -12.9887 -12.8262 -12.7177 -12.5763 -12.4860 -12.3223 -12.1648 -11.8025 -11.7880 -11.2953 -11.0659 -10.5411 -10.4894 -10.4233 -10.1565 -10.0921 -10.0576 2.7969 3.7353 4.1908 4.9481 5.1876 5.7978 6.3688 7.0912 7.2703 7.6410 7.9256 8.3259 8.3723 8.8418 9.3888 9.6602 10.2511 10.6287 12.2729 13.2601 13.6633 14.9882 20.6870 21.3217 22.7601 23.2305 23.2713 23.6402 24.1009 24.8614 25.0463 25.4603 25.8167 26.1071 26.3115 26.9072 27.1319 27.2657 27.5840 28.3417 28.6793 28.9933 29.2590 29.6682 29.7936 30.4402 30.8443 31.2951 31.6682 31.9149 32.0595 32.4519 32.7328 33.0083 33.1087 33.2736 33.6866 33.9270 34.3269 34.8107 35.1155 35.2862 35.8209 36.4304 36.5326 36.8621 37.2536 37.6620 38.1339 38.6290 39.6052 40.1446 41.2328 41.7480 45.3447 46.2315 46.4304 46.8293 46.9603 47.3597 47.6909 47.8801 47.9329 48.0481 48.0687 48.3011 48.3303 48.4422 48.5461 48.6569 48.7274 48.7523 49.0367 49.1403 49.1851 49.3200 49.7300 50.0084 50.7740 51.5118 52.0116 52.6997 53.0347 53.2834 53.7969 54.7386 55.7767 56.6071 62.1254 65.7144 66.3525 66.9422 67.2351 67.4881 68.0420 68.7961 69.9233 70.5181 72.3285 72.9002 72.9785 73.1796 73.7924 74.6847 75.9168 77.1815 79.2916 83.9803 87.4580 88.7317 89.0968 270.4309 687.7254 689.6186 691.7524 693.6766 695.0631 696.1887 698.4520 890.3051 891.2044 899.0314 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 -0.901601 0.505350 0.497557 0.468836 -0.904279 0.476828 -0.775730 0.518384 0.463475 0.486945 -0.927437 0.476771 -0.910858 0.463860 0.460284 -0.890034 0.471404 0.471966 -0.869205 0.481191 0.474309 0.702709 -0.419574 -0.410409 -0.410742 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 8.9016 0.4946 0.5024 0.5312 8.9043 0.5232 8.7757 0.4816 0.5365 0.5131 8.9274 0.5232 8.9109 0.5361 0.5397 8.8900 0.5286 0.5280 8.8692 0.5188 0.5257 4.2973 9.4196 9.4104 9.4107 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 -0.9016 0.5054 0.4976 0.4688 -0.9043 0.4768 -0.7757 0.5184 0.4635 0.4869 -0.9274 0.4768 -0.9109 0.4639 0.4603 -0.8900 0.4714 0.4720 -0.8692 0.4812 0.4743 0.7027 -0.4196 -0.4104 -0.4107 1.6916 0.7636 0.7810 0.7983 1.6489 0.7904 1.8884 0.7570 0.7699 0.7440 1.6451 0.8017 1.6405 0.8120 0.7749 1.6830 0.7970 0.7694 1.7214 0.7548 0.7787 3.6636 0.9799 0.9859 0.9892 1.6916 0.7636 0.7810 0.7983 1.6489 0.7904 1.8884 0.7570 0.7699 0.7440 1.6451 0.8017 1.6405 0.8120 0.7749 1.6830 0.7970 0.7694 1.7214 0.7548 0.7787 3.6636 0.9799 0.9859 0.9892 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.4801 0.5687 0.5680 0.2846 0.2137 0.6892 0.1076 0.6759 0.7708 0.1609 0.1100 0.1837 0.7360 0.8118 0.6163 0.1843 0.6511 0.7697 0.6776 0.7523 0.1190 0.7530 0.7159 0.8775 0.9540 0.9385 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 13 5 6 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010445777 -857.948972935950 16.65799 -16.22056 0.43743 2.87475 -2.91544 -0.04069 2.33726 -3.70654 -1.36928 1.43803 3.65518 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:.9098,1.8364,.7464;1.6997,1.1273,.5574;.7217,2.2634,-.1592;2.5108,.1176,-.7625;-.0718,-1.4576,2.8915;-.5179,-.8032,2.3217;-1.2168,.3916,1.1037;.0788,1.2952,.9499;-.6637,-2.2163,2.889;-1.9029,.8783,1.5755;2.6826,.2208,.1927;2.4354,-.6588,.593;1.96,-2.1121,1.2212;1.2319,-1.9018,1.8504;1.5168,-2.5345,.4788;.4414,2.6736,-1.6502;.827,1.8909,-2.0923;-.5108,2.5512,-1.7483;1.5228,.2031,-2.3873;1.7664,-.1651,-3.2429;.783,-.3352,-2.0791;-1.7182,-.2459,-.1201;-.6409,-.9667,-.6746;-2.7693,-1.1241,.163;-2.1697,.6994,-1.0507; 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 815.5772759121 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 2.074e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9098,1.8364,.7464;1.6997,1.1273,.5574;.7217,2.2634,-.1592;2.5108,.1176,-.7625;-.0718,-1.4576,2.8915;-.5179,-.8032,2.3217;-1.2168,.3916,1.1037;.0788,1.2952,.9499;-.6637,-2.2163,2.889;-1.9029,.8783,1.5755;2.6826,.2208,.1927;2.4354,-.6588,.593;1.96,-2.1121,1.2212;1.2319,-1.9018,1.8504;1.5168,-2.5345,.4788;.4414,2.6736,-1.6502;.827,1.8909,-2.0923;-.5108,2.5512,-1.7483;1.5228,.2031,-2.3873;1.7664,-.1651,-3.2429;.783,-.3352,-2.0791;-1.7182,-.2459,-.1201;-.6409,-.9667,-.6746;-2.7693,-1.1241,.163;-2.1697,.6994,-1.0507; 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 1758 GEPOL Volume 1154.9895 GEPOL Surface-area 842.7613 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02653235 815.57727591 -1673.60380826 -2813.79370359 1140.18989533 -0.07227403 -1710.69878835 852.67225600 2.00627941 51.000181130429 51.000181130429 102.000362260857 -54.234877579489 -4.636625018731 -58.871502598220 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 -681.5153 -681.3410 -681.2824 -531.4587 -530.7440 -530.6389 -530.4959 -530.4292 -530.2468 -530.1819 -191.8419 -35.3691 -34.1139 -33.9886 -31.9303 -30.7453 -30.6143 -30.4022 -30.3133 -29.9508 -29.8241 -17.2561 -17.1170 -16.9055 -16.5618 -16.1975 -16.1229 -16.0639 -15.9221 -15.7448 -14.9836 -14.8944 -13.6358 -13.1737 -12.9928 -12.8276 -12.7311 -12.5828 -12.4931 -12.3221 -12.1661 -11.8093 -11.7839 -11.2933 -11.0606 -10.5426 -10.4901 -10.4221 -10.1551 -10.0867 -10.0568 2.8009 3.7501 4.2057 4.9662 5.1996 5.8111 6.3821 7.0959 7.2843 7.6672 7.9351 8.3093 8.4010 8.8893 9.4029 9.6739 10.2684 10.6783 12.3424 13.2806 13.7554 15.0901 20.6882 21.3182 22.7509 23.2232 23.2895 23.6492 24.1241 24.8755 25.0540 25.4670 25.8228 26.1048 26.3193 26.9177 27.1256 27.2767 27.5621 28.3280 28.6974 28.9999 29.2703 29.6885 29.7608 30.4527 30.8088 31.3109 31.6459 31.9297 32.0591 32.4488 32.7006 33.0095 33.0752 33.2717 33.7058 33.9459 34.3115 34.7947 35.1518 35.2739 35.9069 36.4602 36.5891 36.9408 37.2818 37.6606 38.1633 38.7413 39.6642 40.1384 41.2500 41.7945 45.3942 46.4131 46.5457 46.8537 46.9830 47.3775 47.7142 47.8811 47.9371 48.0502 48.0743 48.3121 48.3350 48.4496 48.5449 48.6662 48.7366 48.7509 49.0782 49.1684 49.2921 49.3175 49.7415 50.0352 50.7695 51.5201 51.9867 52.6840 53.0245 53.3136 53.7971 54.7245 55.8315 56.6800 62.2671 65.7888 66.4475 66.9644 67.2746 67.5727 68.0474 68.8329 69.9230 70.5801 72.3960 72.9300 73.0021 73.2690 73.9182 74.7211 75.9142 77.2342 79.3704 84.1356 87.5808 88.9128 89.1767 270.6067 687.7675 689.6786 691.7387 693.6867 695.1346 696.1929 698.4746 890.4344 891.2573 899.1483 -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 -0.902165 0.505429 0.497508 0.468995 -0.905184 0.477452 -0.774957 0.518303 0.463301 0.487196 -0.927294 0.476781 -0.911139 0.463904 0.460112 -0.889886 0.471408 0.471737 -0.869451 0.481187 0.474281 0.697241 -0.416485 -0.407564 -0.410709 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 8.9022 0.4946 0.5025 0.5310 8.9052 0.5225 8.7750 0.4817 0.5367 0.5128 8.9273 0.5232 8.9111 0.5361 0.5399 8.8899 0.5286 0.5283 8.8695 0.5188 0.5257 4.3028 9.4165 9.4076 9.4107 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 -0.9022 0.5054 0.4975 0.4690 -0.9052 0.4775 -0.7750 0.5183 0.4633 0.4872 -0.9273 0.4768 -0.9111 0.4639 0.4601 -0.8899 0.4714 0.4717 -0.8695 0.4812 0.4743 0.6972 -0.4165 -0.4076 -0.4107 1.6904 0.7635 0.7811 0.7981 1.6479 0.7901 1.8896 0.7572 0.7700 0.7437 1.6454 0.8018 1.6404 0.8120 0.7752 1.6833 0.7970 0.7701 1.7209 0.7548 0.7788 3.6706 0.9835 0.9892 0.9886 1.6904 0.7635 0.7811 0.7981 1.6479 0.7901 1.8896 0.7572 0.7700 0.7437 1.6454 0.8018 1.6404 0.8120 0.7752 1.6833 0.7970 0.7701 1.7209 0.7548 0.7788 3.6706 0.9835 0.9892 0.9886 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.4794 0.5684 0.5678 0.2852 0.2142 0.6889 0.1078 0.6744 0.7710 0.1614 0.1111 0.1841 0.7358 0.8121 0.6161 0.1846 0.6506 0.7695 0.6781 0.7518 0.1184 0.7530 0.7156 0.8818 0.9579 0.9371 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 13 5 6 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010462659 -857.949138311806 16.66500 -16.22929 0.43571 2.89060 -2.92580 -0.03520 2.42860 -3.77020 -1.34160 1.41101 3.58651 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:.9095,1.8367,.7452;1.6974,1.1264,.5578;.7214,2.261,-.1618;2.5102,.1157,-.7628;-.0777,-1.46,2.8926;-.5186,-.8006,2.3256;-1.2175,.3956,1.1069;.0774,1.2988,.9512;-.6714,-2.2172,2.8814;-1.9021,.8805,1.5824;2.6806,.2186,.1926;2.4344,-.661,.5933;1.963,-2.1132,1.2285;1.2316,-1.9033,1.8544;1.5261,-2.5465,.4882;.44,2.6674,-1.6523;.8299,1.8869,-2.0945;-.5114,2.5418,-1.7507;1.53,.2059,-2.3955;1.7777,-.1548,-3.2533;.7894,-.3355,-2.0948;-1.7213,-.2406,-.1158;-.6433,-.9463,-.686;-2.7573,-1.1351,.1703;-2.192,.7063,-1.0359; 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 815.2049130542 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 2.076e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9095,1.8367,.7452;1.6974,1.1264,.5578;.7214,2.261,-.1618;2.5102,.1157,-.7628;-.0777,-1.46,2.8926;-.5186,-.8006,2.3256;-1.2175,.3956,1.1069;.0774,1.2988,.9512;-.6714,-2.2172,2.8814;-1.9021,.8805,1.5824;2.6806,.2186,.1926;2.4344,-.661,.5933;1.963,-2.1132,1.2285;1.2316,-1.9033,1.8544;1.5261,-2.5465,.4882;.44,2.6674,-1.6523;.8299,1.8869,-2.0945;-.5114,2.5418,-1.7507;1.53,.2059,-2.3955;1.7777,-.1548,-3.2533;.7894,-.3355,-2.0948;-1.7213,-.2406,-.1158;-.6433,-.9463,-.686;-2.7573,-1.1351,.1703;-2.192,.7063,-1.0359; 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 1155.5568 GEPOL Surface-area 844.5033 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02645665 815.20491305 -1673.23136971 -2813.07493708 1139.84356738 -0.07243785 -1710.70467804 852.67822139 2.00627228 51.000210593127 51.000210593127 102.000421186254 -54.235631191698 -4.636633129410 -58.872264321107 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 -681.5161 -681.3379 -681.2818 -531.4584 -530.7488 -530.6374 -530.4932 -530.4296 -530.2484 -530.1866 -191.8383 -35.3697 -34.1104 -33.9867 -31.9347 -30.7476 -30.6120 -30.4023 -30.3150 -29.9529 -29.8247 -17.2601 -17.1250 -16.9077 -16.5648 -16.2034 -16.1275 -16.0646 -15.9220 -15.7476 -14.9847 -14.8949 -13.6359 -13.1704 -12.9895 -12.8262 -12.7303 -12.5828 -12.4906 -12.3205 -12.1640 -11.8066 -11.7831 -11.2905 -11.0597 -10.5441 -10.4904 -10.4222 -10.1548 -10.0894 -10.0570 2.8030 3.7444 4.2026 4.9610 5.1995 5.8119 6.3727 7.0953 7.2843 7.6652 7.9439 8.3281 8.4010 8.8764 9.4054 9.6717 10.2680 10.6655 12.3625 13.2744 13.7439 15.0953 20.6896 21.3248 22.7637 23.2327 23.2935 23.6450 24.1253 24.8678 25.0548 25.4668 25.8201 26.1087 26.3214 26.9123 27.1264 27.2682 27.5765 28.3293 28.6903 29.0124 29.2580 29.6789 29.7788 30.4316 30.8275 31.3151 31.6597 31.9201 32.0559 32.4471 32.7055 33.0222 33.0701 33.2794 33.6761 33.9227 34.3076 34.7816 35.1289 35.2964 35.8007 36.4586 36.5825 36.9483 37.2843 37.6691 38.1546 38.7240 39.6573 40.1232 41.2398 41.7731 45.3943 46.4049 46.5976 46.8677 46.9768 47.3834 47.7212 47.8813 47.9454 48.0557 48.0709 48.3132 48.3347 48.4465 48.5428 48.6652 48.7404 48.7463 49.0746 49.1457 49.3002 49.3147 49.7329 50.0494 50.7778 51.5267 51.9972 52.6822 53.0008 53.3101 53.8038 54.7258 55.8450 56.7032 62.3026 65.7635 66.4367 66.9874 67.2453 67.5651 68.0365 68.8335 69.9141 70.6028 72.4279 72.9236 73.0328 73.2918 73.9242 74.6894 75.9013 77.2554 79.3735 84.1527 87.5584 88.9561 89.1437 270.6245 687.7437 689.6610 691.7430 693.6929 695.1154 696.1830 698.4727 890.4525 891.2460 899.1337 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 -0.902049 0.505445 0.497619 0.468882 -0.905099 0.477340 -0.774664 0.518416 0.463343 0.487298 -0.927391 0.476806 -0.911087 0.463880 0.460389 -0.890107 0.471526 0.471883 -0.869156 0.481303 0.474256 0.695925 -0.415918 -0.407541 -0.411300 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 8.9020 0.4946 0.5024 0.5311 8.9051 0.5227 8.7747 0.4816 0.5367 0.5127 8.9274 0.5232 8.9111 0.5361 0.5396 8.8901 0.5285 0.5281 8.8692 0.5187 0.5257 4.3041 9.4159 9.4075 9.4113 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9020 0.5054 0.4976 0.4689 -0.9051 0.4773 -0.7747 0.5184 0.4633 0.4873 -0.9274 0.4768 -0.9111 0.4639 0.4604 -0.8901 0.4715 0.4719 -0.8692 0.4813 0.4743 0.6959 -0.4159 -0.4075 -0.4113 1.6905 0.7636 0.7810 0.7982 1.6479 0.7902 1.8898 0.7571 0.7700 0.7436 1.6451 0.8017 1.6403 0.8120 0.7747 1.6831 0.7970 0.7700 1.7214 0.7547 0.7786 3.6725 0.9840 0.9890 0.9877 1.6905 0.7636 0.7810 0.7982 1.6479 0.7902 1.8898 0.7571 0.7700 0.7436 1.6451 0.8017 1.6403 0.8120 0.7747 1.6831 0.7970 0.7700 1.7214 0.7547 0.7786 3.6725 0.9840 0.9890 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.4802 0.5679 0.5677 0.2845 0.2145 0.6893 0.1073 0.6747 0.7709 0.1611 0.1109 0.1841 0.7357 0.8128 0.6163 0.1843 0.6508 0.7696 0.6774 0.7517 0.1191 0.7529 0.7163 0.8838 0.9578 0.9365 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 13 5 6 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010446362 -857.949172593159 16.70730 -16.24973 0.45757 2.84210 -2.88821 -0.04611 2.38975 -3.74732 -1.35757 1.43335 3.64329 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:.9087,1.8335,.7427;1.6977,1.1254,.5574;.719,2.256,-.1653;2.5112,.1112,-.7615;-.0799,-1.4577,2.8958;-.5185,-.8001,2.3258;-1.2162,.392,1.1064;.0781,1.2949,.9505;-.6717,-2.2162,2.8842;-1.8962,.8799,1.5856;2.6804,.2144,.1939;2.4346,-.6642,.5967;1.9661,-2.1155,1.2385;1.235,-1.9033,1.8644;1.5299,-2.5534,.5006;.4358,2.6618,-1.6528;.8293,1.8843,-2.0971;-.5149,2.5338,-1.7494;1.5367,.2107,-2.4021;1.7849,-.1438,-3.2622;.794,-.3306,-2.1064;-1.7255,-.236,-.1172;-.6511,-.9284,-.7074;-2.7512,-1.141,.1695;-2.2101,.72,-1.0236; 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 814.8240457189 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 2.075e-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 0.008 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9087,1.8335,.7427;1.6977,1.1254,.5574;.719,2.256,-.1653;2.5112,.1112,-.7615;-.0799,-1.4577,2.8958;-.5185,-.8001,2.3258;-1.2162,.392,1.1064;.0781,1.2949,.9505;-.6717,-2.2162,2.8842;-1.8962,.8799,1.5856;2.6804,.2144,.1939;2.4346,-.6642,.5967;1.9661,-2.1155,1.2385;1.235,-1.9033,1.8644;1.5299,-2.5534,.5006;.4358,2.6618,-1.6528;.8293,1.8843,-2.0971;-.5149,2.5338,-1.7494;1.5367,.2107,-2.4021;1.7849,-.1438,-3.2622;.794,-.3306,-2.1064;-1.7255,-.236,-.1172;-.6511,-.9284,-.7074;-2.7512,-1.141,.1695;-2.2101,.72,-1.0236; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1761 GEPOL Volume 1155.8984 GEPOL Surface-area 845.3455 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02644497 814.82404572 -1672.85049069 -2812.31642315 1139.46593246 -0.07259226 -1710.70947114 852.68302617 2.00626659 51.000236638780 51.000236638780 102.000473277561 -54.236412957948 -4.636704636875 -58.873117594823 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 -681.5194 -681.3290 -681.2838 -531.4556 -530.7492 -530.6365 -530.4916 -530.4318 -530.2453 -530.1858 -191.8374 -35.3705 -34.1096 -33.9840 -31.9380 -30.7495 -30.6108 -30.4025 -30.3174 -29.9557 -29.8238 -17.2678 -17.1292 -16.9123 -16.5706 -16.2136 -16.1320 -16.0687 -15.9232 -15.7498 -14.9863 -14.8970 -13.6324 -13.1647 -12.9862 -12.8246 -12.7322 -12.5822 -12.4893 -12.3186 -12.1617 -11.8084 -11.7828 -11.2899 -11.0580 -10.5448 -10.4913 -10.4210 -10.1552 -10.0880 -10.0564 2.8066 3.7421 4.2032 4.9597 5.2026 5.8150 6.3704 7.0911 7.2804 7.6715 7.9539 8.3332 8.4066 8.8707 9.4126 9.6739 10.2685 10.6607 12.3839 13.2562 13.7433 15.0932 20.6980 21.3273 22.7670 23.2385 23.3025 23.6411 24.1321 24.8695 25.0521 25.4665 25.8136 26.1164 26.3224 26.9108 27.1232 27.2661 27.5794 28.3273 28.6880 29.0218 29.2511 29.6771 29.7931 30.4171 30.8425 31.3264 31.6713 31.9180 32.0558 32.4439 32.7048 33.0324 33.0709 33.2982 33.6522 33.9075 34.3038 34.7514 35.1123 35.3101 35.7275 36.4627 36.5996 36.9698 37.2822 37.6664 38.1499 38.7342 39.6689 40.1013 41.2229 41.7727 45.3981 46.3941 46.6266 46.8826 46.9766 47.3891 47.7340 47.8795 47.9564 48.0582 48.0746 48.3137 48.3354 48.4456 48.5395 48.6670 48.7427 48.7471 49.0723 49.1275 49.2893 49.3118 49.7275 50.0646 50.7851 51.5227 51.9790 52.6746 52.9765 53.3054 53.8138 54.7155 55.8577 56.7259 62.3333 65.7662 66.4394 67.0044 67.2116 67.5810 68.0120 68.8353 69.8983 70.6153 72.4624 72.9221 73.0663 73.3243 73.9546 74.6925 75.8877 77.2986 79.3892 84.1833 87.5350 88.9870 89.1044 270.6402 687.7424 689.6643 691.7446 693.7109 695.1158 696.1756 698.4713 890.4658 891.2243 899.1185 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 -0.902162 0.505500 0.497784 0.468753 -0.905429 0.477418 -0.774185 0.518491 0.463285 0.487536 -0.927359 0.476777 -0.911048 0.463851 0.460541 -0.890297 0.471654 0.472012 -0.869106 0.481356 0.474148 0.695317 -0.414871 -0.406911 -0.413057 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 8.9022 0.4945 0.5022 0.5312 8.9054 0.5226 8.7742 0.4815 0.5367 0.5125 8.9274 0.5232 8.9110 0.5361 0.5395 8.8903 0.5283 0.5280 8.8691 0.5186 0.5259 4.3047 9.4149 9.4069 9.4131 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 -0.9022 0.5055 0.4978 0.4688 -0.9054 0.4774 -0.7742 0.5185 0.4633 0.4875 -0.9274 0.4768 -0.9110 0.4639 0.4605 -0.8903 0.4717 0.4720 -0.8691 0.4814 0.4741 0.6953 -0.4149 -0.4069 -0.4131 1.6903 0.7638 0.7808 0.7982 1.6474 0.7902 1.8905 0.7570 0.7701 0.7433 1.6448 0.8018 1.6403 0.8119 0.7744 1.6830 0.7971 0.7700 1.7215 0.7546 0.7787 3.6733 0.9852 0.9898 0.9852 1.6903 0.7638 0.7808 0.7982 1.6474 0.7902 1.8905 0.7570 0.7701 0.7433 1.6448 0.8018 1.6403 0.8119 0.7744 1.6830 0.7971 0.7700 1.7215 0.7546 0.7787 3.6733 0.9852 0.9898 0.9852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4810 0.5669 0.5677 0.2837 0.2153 0.6900 0.1066 0.6745 0.7710 0.1611 0.1112 0.1840 0.7354 0.8136 0.6164 0.1842 0.6509 0.7697 0.6766 0.7513 0.1200 0.7528 0.7165 0.8860 0.9586 0.9338 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 13 5 6 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010433560 -857.949195544839 16.76488 -16.28635 0.47853 2.78080 -2.84020 -0.05940 2.41236 -3.76719 -1.35482 1.43808 3.65530 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:.9099,1.8283,.74;1.6969,1.1184,.557;.7211,2.2515,-.1685;2.5148,.1049,-.7605;-.0787,-1.4509,2.9034;-.5163,-.7982,2.326;-1.2126,.3833,1.1027;.0786,1.2907,.947;-.6678,-2.212,2.8953;-1.8876,.8766,1.5837;2.6828,.2087,.1947;2.4376,-.6691,.5991;1.9659,-2.1159,1.2495;1.2355,-1.9016,1.8758;1.5285,-2.5579,.514;.4294,2.6596,-1.6503;.8262,1.8853,-2.0976;-.5212,2.5275,-1.7433;1.5399,.2178,-2.4066;1.7868,-.1303,-3.2698;.7938,-.3219,-2.116;-1.7285,-.235,-.1231;-.6583,-.919,-.7289;-2.7501,-1.1441,.1609;-2.2205,.7308,-1.0176; 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 814.4933612700 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 2.077e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9099,1.8283,.74;1.6969,1.1184,.557;.7211,2.2515,-.1685;2.5148,.1049,-.7605;-.0787,-1.4509,2.9034;-.5163,-.7982,2.326;-1.2126,.3833,1.1027;.0786,1.2907,.947;-.6678,-2.212,2.8953;-1.8876,.8766,1.5837;2.6828,.2087,.1947;2.4376,-.6691,.5991;1.9659,-2.1159,1.2495;1.2355,-1.9016,1.8758;1.5285,-2.5579,.514;.4294,2.6596,-1.6503;.8262,1.8853,-2.0976;-.5212,2.5275,-1.7433;1.5399,.2178,-2.4066;1.7868,-.1303,-3.2698;.7938,-.3219,-2.116;-1.7285,-.235,-.1231;-.6583,-.919,-.7289;-2.7501,-1.1441,.1609;-2.2205,.7308,-1.0176; 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 1156.1039 GEPOL Surface-area 845.4459 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02645329 814.49336127 -1672.51981456 -2811.65207090 1139.13225634 -0.07275783 -1710.70862892 852.68217563 2.00626761 51.000246801554 51.000246801554 102.000493603108 -54.236266015661 -4.636735499859 -58.873001515520 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 -681.5249 -681.3215 -681.2900 -531.4551 -530.7492 -530.6399 -530.4914 -530.4398 -530.2482 -530.1849 -191.8419 -35.3737 -34.1136 -33.9819 -31.9385 -30.7482 -30.6103 -30.3999 -30.3186 -29.9579 -29.8172 -17.2741 -17.1230 -16.9175 -16.5707 -16.2218 -16.1349 -16.0685 -15.9178 -15.7527 -14.9880 -14.8995 -13.6290 -13.1623 -12.9855 -12.8271 -12.7342 -12.5816 -12.4877 -12.3191 -12.1602 -11.8126 -11.7834 -11.2911 -11.0593 -10.5440 -10.4935 -10.4218 -10.1579 -10.0857 -10.0542 2.8083 3.7384 4.2028 4.9591 5.2020 5.8168 6.3665 7.0837 7.2764 7.6755 7.9589 8.3300 8.4084 8.8655 9.4190 9.6746 10.2711 10.6483 12.3877 13.2399 13.7472 15.0857 20.7022 21.3302 22.7648 23.2420 23.3095 23.6417 24.1378 24.8755 25.0549 25.4598 25.8029 26.1120 26.3197 26.9098 27.1106 27.2684 27.5869 28.3213 28.6782 29.0271 29.2463 29.6805 29.8026 30.4176 30.8524 31.3375 31.6771 31.9182 32.0528 32.4396 32.7035 33.0436 33.0766 33.3166 33.6330 33.9019 34.2878 34.7261 35.0970 35.3129 35.6797 36.4702 36.6096 36.9859 37.2836 37.6731 38.1475 38.7715 39.6895 40.0750 41.2000 41.7715 45.3833 46.3967 46.6313 46.8920 46.9776 47.3943 47.7460 47.8781 47.9659 48.0584 48.0823 48.3131 48.3344 48.4445 48.5404 48.6697 48.7437 48.7546 49.0690 49.1299 49.2880 49.3142 49.7265 50.0558 50.7842 51.5147 51.9423 52.6637 52.9553 53.3013 53.8067 54.7012 55.8376 56.7220 62.3360 65.7709 66.4318 67.0014 67.2043 67.5936 67.9920 68.8209 69.8787 70.6033 72.4921 72.9119 73.0797 73.3215 73.9702 74.6933 75.9074 77.3146 79.3851 84.2003 87.5084 88.9988 89.0883 270.6420 687.7500 689.6654 691.7349 693.7309 695.1317 696.1680 698.4822 890.4602 891.2116 899.0981 -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 -0.902316 0.505386 0.497900 0.468604 -0.905899 0.477532 -0.773936 0.518408 0.463273 0.487742 -0.927079 0.476829 -0.911199 0.463805 0.460571 -0.890442 0.471760 0.472119 -0.869247 0.481313 0.474062 0.695512 -0.414052 -0.406001 -0.414645 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 8.9023 0.4946 0.5021 0.5314 8.9059 0.5225 8.7739 0.4816 0.5367 0.5123 8.9271 0.5232 8.9112 0.5362 0.5394 8.8904 0.5282 0.5279 8.8692 0.5187 0.5259 4.3045 9.4141 9.4060 9.4146 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9023 0.5054 0.4979 0.4686 -0.9059 0.4775 -0.7739 0.5184 0.4633 0.4877 -0.9271 0.4768 -0.9112 0.4638 0.4606 -0.8904 0.4718 0.4721 -0.8692 0.4813 0.4741 0.6955 -0.4141 -0.4060 -0.4146 1.6899 0.7640 0.7806 0.7981 1.6469 0.7902 1.8912 0.7570 0.7701 0.7431 1.6450 0.8017 1.6400 0.8120 0.7742 1.6830 0.7971 0.7701 1.7211 0.7547 0.7788 3.6729 0.9863 0.9910 0.9829 1.6899 0.7640 0.7806 0.7981 1.6469 0.7902 1.8912 0.7570 0.7701 0.7431 1.6450 0.8017 1.6400 0.8120 0.7742 1.6830 0.7971 0.7701 1.7211 0.7547 0.7788 3.6729 0.9863 0.9910 0.9829 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.4817 0.5658 0.5678 0.2832 0.2162 0.6909 0.1056 0.6738 0.7709 0.1615 0.1117 0.1840 0.7351 0.8139 0.6165 0.1841 0.6506 0.7698 0.6759 0.7508 0.1207 0.7529 0.7165 0.8875 0.9598 0.9309 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 13 5 6 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010425534 -857.949189031065 16.80857 -16.31881 0.48976 2.74515 -2.81538 -0.07022 2.47350 -3.82162 -1.34812 1.43605 3.65014 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:.9115,1.8248,.7393;1.7013,1.1189,.5547;.7192,2.2495,-.1683;2.517,.0993,-.7604;-.0764,-1.4446,2.9087;-.5161,-.798,2.3251;-1.2099,.3764,1.0991;.0831,1.2824,.9456;-.663,-2.2077,2.9074;-1.8826,.8744,1.5787;2.6849,.2044,.1945;2.437,-.6716,.601;1.963,-2.1162,1.2541;1.2345,-1.8986,1.8816;1.5221,-2.5567,.52;.4265,2.6612,-1.6472;.824,1.8885,-2.0972;-.5242,2.527,-1.7381;1.5392,.2233,-2.4086;1.7839,-.1219,-3.2736;.7921,-.3158,-2.1194;-1.7287,-.2376,-.1282;-.6603,-.9221,-.7357;-2.7529,-1.144,.1531;-2.219,.7322,-1.0193; 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 814.4179470407 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 2.077e-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 0.022 sec Total time needed 0.034 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:.9115,1.8248,.7393;1.7013,1.1189,.5547;.7192,2.2495,-.1683;2.517,.0993,-.7604;-.0764,-1.4446,2.9087;-.5161,-.798,2.3251;-1.2099,.3764,1.0991;.0831,1.2824,.9456;-.663,-2.2077,2.9074;-1.8826,.8744,1.5787;2.6849,.2044,.1945;2.437,-.6716,.601;1.963,-2.1162,1.2541;1.2345,-1.8986,1.8816;1.5221,-2.5567,.52;.4265,2.6612,-1.6472;.824,1.8885,-2.0972;-.5242,2.527,-1.7381;1.5392,.2233,-2.4086;1.7839,-.1219,-3.2736;.7921,-.3158,-2.1194;-1.7287,-.2376,-.1282;-.6603,-.9221,-.7357;-2.7529,-1.144,.1531;-2.219,.7322,-1.0193; 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 1155.9972 GEPOL Surface-area 844.9985 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02647531 814.41794704 -1672.44442235 -2811.48895638 1139.04453403 -0.07280428 -1710.70685803 852.68038272 2.00626975 51.000240849830 51.000240849830 102.000481699661 -54.236083338089 -4.636758422982 -58.872841761071 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 -681.5287 -681.3183 -681.2955 -531.4564 -530.7452 -530.6446 -530.4915 -530.4420 -530.2410 -530.1802 -191.8420 -35.3774 -34.1186 -33.9829 -31.9380 -30.7469 -30.6107 -30.3981 -30.3180 -29.9569 -29.8133 -17.2748 -17.1164 -16.9203 -16.5687 -16.2238 -16.1344 -16.0670 -15.9152 -15.7539 -14.9893 -14.9015 -13.6282 -13.1619 -12.9881 -12.8291 -12.7352 -12.5820 -12.4870 -12.3203 -12.1604 -11.8154 -11.7851 -11.2925 -11.0608 -10.5428 -10.4948 -10.4202 -10.1582 -10.0808 -10.0534 2.8083 3.7386 4.2047 4.9615 5.2032 5.8148 6.3660 7.0789 7.2746 7.6812 7.9603 8.3240 8.4123 8.8659 9.4220 9.6766 10.2695 10.6509 12.3822 13.2466 13.7534 15.0878 20.7127 21.3207 22.7561 23.2397 23.3083 23.6413 24.1429 24.8859 25.0473 25.4598 25.8007 26.1146 26.3196 26.9164 27.1071 27.2731 27.5822 28.3133 28.6799 29.0248 29.2424 29.6845 29.8055 30.4252 30.8498 31.3454 31.6731 31.9241 32.0484 32.4356 32.6994 33.0462 33.0805 33.3214 33.6339 33.9083 34.2850 34.7225 35.0940 35.3066 35.6928 36.4786 36.6239 36.9923 37.2873 37.6721 38.1482 38.7831 39.7004 40.0779 41.1991 41.7708 45.3756 46.4050 46.6276 46.8896 46.9786 47.3955 47.7501 47.8768 47.9671 48.0566 48.0872 48.3134 48.3349 48.4460 48.5419 48.6704 48.7461 48.7607 49.0621 49.1465 49.2949 49.3125 49.7231 50.0494 50.7876 51.5012 51.9194 52.6619 52.9490 53.2903 53.8062 54.6883 55.8378 56.7140 62.3239 65.7776 66.4327 67.0067 67.2185 67.6159 67.9913 68.8194 69.8697 70.5853 72.4858 72.9128 73.0751 73.3170 73.9873 74.7145 75.9147 77.3244 79.3855 84.2001 87.5149 89.0015 89.0996 270.6480 687.7603 689.6754 691.7260 693.7462 695.1477 696.1772 698.4770 890.4558 891.2169 899.1019 -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 -0.902385 0.505387 0.497985 0.468494 -0.906005 0.477604 -0.774057 0.518345 0.463137 0.487735 -0.926961 0.476801 -0.911242 0.463739 0.460476 -0.890477 0.471775 0.472168 -0.869240 0.481214 0.473985 0.695717 -0.413845 -0.405639 -0.414710 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 8.9024 0.4946 0.5020 0.5315 8.9060 0.5224 8.7741 0.4817 0.5369 0.5123 8.9270 0.5232 8.9112 0.5363 0.5395 8.8905 0.5282 0.5278 8.8692 0.5188 0.5260 4.3043 9.4138 9.4056 9.4147 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9024 0.5054 0.4980 0.4685 -0.9060 0.4776 -0.7741 0.5183 0.4631 0.4877 -0.9270 0.4768 -0.9112 0.4637 0.4605 -0.8905 0.4718 0.4722 -0.8692 0.4812 0.4740 0.6957 -0.4138 -0.4056 -0.4147 1.6899 0.7641 0.7804 0.7981 1.6468 0.7901 1.8913 0.7571 0.7703 0.7430 1.6451 0.8018 1.6399 0.8121 0.7743 1.6831 0.7971 0.7702 1.7210 0.7548 0.7789 3.6725 0.9866 0.9915 0.9828 1.6899 0.7641 0.7804 0.7981 1.6468 0.7901 1.8913 0.7571 0.7703 0.7430 1.6451 0.8018 1.6399 0.8121 0.7743 1.6831 0.7971 0.7702 1.7210 0.7548 0.7789 3.6725 0.9866 0.9915 0.9828 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.4822 0.5651 0.5679 0.2829 0.2167 0.6915 0.1050 0.6733 0.7710 0.1620 0.1121 0.1839 0.7351 0.8136 0.6164 0.1842 0.6503 0.7699 0.6756 0.7505 0.1210 0.7530 0.7165 0.8878 0.9604 0.9305 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 13 5 6 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010425562 -857.949189057452 16.81465 -16.32626 0.48840 2.75802 -2.82396 -0.06594 2.51909 -3.86194 -1.34285 1.43043 3.63586 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:.9115,1.8248,.7393;1.7013,1.1189,.5547;.7192,2.2495,-.1683;2.517,.0993,-.7604;-.0764,-1.4446,2.9087;-.5161,-.798,2.3251;-1.2099,.3764,1.0991;.0831,1.2824,.9456;-.663,-2.2077,2.9074;-1.8826,.8744,1.5787;2.6849,.2044,.1945;2.437,-.6716,.601;1.963,-2.1162,1.2541;1.2345,-1.8986,1.8816;1.5221,-2.5567,.52;.4265,2.6612,-1.6472;.824,1.8885,-2.0972;-.5242,2.527,-1.7381;1.5392,.2233,-2.4086;1.7839,-.1219,-3.2736;.7921,-.3158,-2.1194;-1.7287,-.2376,-.1282;-.6603,-.9221,-.7357;-2.7529,-1.144,.1531;-2.219,.7322,-1.0193; 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 814.4179470407 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 2.077e-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 0.017 sec Total time needed 0.030 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:.9115,1.8248,.7393;1.7013,1.1189,.5547;.7192,2.2495,-.1683;2.517,.0993,-.7604;-.0764,-1.4446,2.9087;-.5161,-.798,2.3251;-1.2099,.3764,1.0991;.0831,1.2824,.9456;-.663,-2.2077,2.9074;-1.8826,.8744,1.5787;2.6849,.2044,.1945;2.437,-.6716,.601;1.963,-2.1162,1.2541;1.2345,-1.8986,1.8816;1.5221,-2.5567,.52;.4265,2.6612,-1.6472;.824,1.8885,-2.0972;-.5242,2.527,-1.7381;1.5392,.2233,-2.4086;1.7839,-.1219,-3.2736;.7921,-.3158,-2.1194;-1.7287,-.2376,-.1282;-.6603,-.9221,-.7357;-2.7529,-1.144,.1531;-2.219,.7322,-1.0193; 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 1155.9972 GEPOL Surface-area 844.9985 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02648882 814.41794704 -1672.44443586 -2811.48990914 1139.04547328 -0.07280432 -1710.70777373 852.68128491 2.00626870 51.000240848363 51.000240848363 102.000481696727 -54.236108831379 -4.636759600671 -58.872868432051 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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25.8005 26.1141 26.3194 26.9163 27.1068 27.2728 27.5818 28.3131 28.6794 29.0244 29.2421 29.6843 29.8052 30.4249 30.8496 31.3450 31.6727 31.9237 32.0479 32.4353 32.6990 33.0460 33.0801 33.3213 33.6334 33.9082 34.2847 34.7226 35.0938 35.3066 35.6923 36.4784 36.6238 36.9922 37.2872 37.6719 38.1481 38.7829 39.7002 40.0776 41.1990 41.7707 45.3753 46.4048 46.6276 46.8895 46.9785 47.3952 47.7495 47.8764 47.9671 48.0566 48.0866 48.3129 48.3344 48.4455 48.5414 48.6701 48.7456 48.7602 49.0617 49.1459 49.2947 49.3123 49.7230 50.0489 50.7874 51.5007 51.9191 52.6618 52.9487 53.2900 53.8060 54.6881 55.8373 56.7138 62.3234 65.7771 66.4324 67.0065 67.2182 67.6151 67.9911 68.8188 69.8697 70.5850 72.4856 72.9124 73.0748 73.3164 73.9863 74.7142 75.9149 77.3243 79.3856 84.1997 87.5148 89.0014 89.0994 270.6475 687.7593 689.6728 691.7250 693.7456 695.1454 696.1769 698.4769 890.4559 891.2175 899.1022 -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 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