Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.232,-.195,-1.9125;1.2772,.8333,-2.8765;1.0754,-1.4239,-2.576;2.4893,-.2236,-1.2515;.1408,.072,-1.0002;-4.0131,-1.2515,1.7648;3.5186,1.4771,-.4145;-2.0533,1.4727,2.1948;-1.293,1.8068,1.6612;1.1289,-3.7153,-.2506;1.3503,-3.4193,-1.1401;-2.1175,2.0599,2.955;.3357,-3.1819,-.0164;-4.6947,-1.089,1.1042;-4.5477,-.1525,.8373;3.6639,2.3846,-.124;2.9657,2.8852,-.5933;-4.07,1.4483,.3133;-3.3937,1.5569,1.0114;-3.5555,1.227,-.4826;-1.2622,-1.113,2.8616;-1.5896,-.2109,2.6728;-.2985,-1.0042,2.9114;-2.465,.564,-1.8721;-2.4789,.9276,-2.7634;-1.52,.4712,-1.6337;.0085,2.2728,.6513;.0994,1.4637,.1013;.7837,2.2679,1.2576;-.9377,-2.0702,.2914;-1.801,-2.14,-.1822;-1.1345,-1.7788,1.209;-3.2808,-2.0447,-1.0707;-3.8567,-1.7833,-.3215;-3.0731,-1.198,-1.5039;1.5235,-.5574,2.3005;2.1096,-1.2879,1.9815;1.0927,-.2518,1.4946;3.0486,-2.4935,1.226;2.3673,-2.9692,.6946;3.5164,-1.9554,.5797;2.2539,2.2238,2.265;2.8465,2.2899,1.4879;2.1901,1.271,2.439;1.4841,3.5855,-1.4045;1.4034,2.91,-2.0873;-.1651,-.7248,-.5059;.8764,3.278,-.7068; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2082.5635276840 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.981e-02 Time for diagonalization 0.027 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 0.051 sec -1 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.232,-.195,-1.9125;1.2772,.8333,-2.8765;1.0754,-1.4239,-2.576;2.4893,-.2236,-1.2515;.1408,.072,-1.0002;-4.0131,-1.2515,1.7648;3.5186,1.4771,-.4145;-2.0533,1.4727,2.1948;-1.293,1.8068,1.6612;1.1289,-3.7153,-.2506;1.3503,-3.4193,-1.1401;-2.1175,2.0599,2.955;.3357,-3.1819,-.0164;-4.6947,-1.089,1.1042;-4.5477,-.1525,.8373;3.6639,2.3846,-.124;2.9657,2.8852,-.5933;-4.07,1.4483,.3133;-3.3937,1.5569,1.0114;-3.5555,1.227,-.4826;-1.2622,-1.113,2.8616;-1.5896,-.2109,2.6728;-.2985,-1.0042,2.9114;-2.465,.564,-1.8721;-2.4789,.9276,-2.7634;-1.52,.4712,-1.6337;.0085,2.2728,.6513;.0994,1.4637,.1013;.7837,2.2679,1.2576;-.9377,-2.0702,.2914;-1.801,-2.14,-.1822;-1.1345,-1.7788,1.209;-3.2808,-2.0447,-1.0707;-3.8567,-1.7833,-.3215;-3.0731,-1.198,-1.5039;1.5235,-.5574,2.3005;2.1096,-1.2879,1.9815;1.0927,-.2518,1.4946;3.0486,-2.4935,1.226;2.3673,-2.9692,.6946;3.5164,-1.9554,.5797;2.2539,2.2238,2.265;2.8465,2.2899,1.4879;2.1901,1.271,2.439;1.4841,3.5855,-1.4045;1.4034,2.91,-2.0873;-.1651,-.7248,-.5059;.8764,3.278,-.7068; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 3398 GEPOL Volume 2058.6153 GEPOL Surface-area 1506.5647 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.90108544 2082.56352768 -3550.46461312 -6203.83736884 2653.37275572 -0.15059923 -2926.61294548 1458.71186004 2.00629955 91.000009421018 91.000009421018 182.000018842036 -94.275571470237 -8.212756480726 -102.488327950963 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.6508 0.1553 0.1785 0.6760 0.7049 0.6468 0.7497 0.1066 0.1701 0.6527 0.7701 0.6791 0.7139 0.7467 0.6957 0 1 0 2 0 3 0 4 4 25 4 27 4 46 5 13 6 15 7 8 7 11 7 18 7 21 8 26 9 10 9 12 9 39 12 29 13 14 13 33 14 17 15 16 15 42 16 44 17 18 17 19 19 23 20 21 20 22 20 31 22 35 23 24 23 25 23 34 26 27 26 28 26 47 28 41 29 30 29 31 29 46 30 32 32 33 32 34 35 36 35 37 35 43 36 38 38 39 38 40 41 42 41 43 44 45 44 47 -0.023752773 -1467.754055375038 -14.84484 14.10677 -0.73807 3.33299 -2.29107 1.04192 20.78600 -20.38020 0.40579 1.33978 3.40546 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.2333,-.191,-1.9133;1.2826,.8411,-2.8716;1.0777,-1.4167,-2.583;2.4888,-.2247,-1.2494;.1414,.0722,-1.0023;-4.016,-1.2502,1.7682;3.5166,1.4759,-.4155;-2.0529,1.472,2.1953;-1.2918,1.8063,1.6621;1.1289,-3.7174,-.2496;1.3459,-3.4227,-1.1401;-2.1188,2.0625,2.9527;.3372,-3.1838,-.014;-4.6956,-1.0907,1.1054;-4.5456,-.1566,.8325;3.6653,2.383,-.1256;2.9677,2.8848,-.594;-4.0714,1.4484,.3138;-3.3934,1.5578,1.0098;-3.557,1.2277,-.4825;-1.2633,-1.1154,2.861;-1.5876,-.2128,2.6702;-.2991,-1.0082,2.9095;-2.465,.5612,-1.8712;-2.4783,.9211,-2.7633;-1.52,.4717,-1.6333;.0061,2.2758,.6538;.0999,1.468,.1028;.7812,2.2698,1.2602;-.9371,-2.0695,.292;-1.7999,-2.1384,-.1822;-1.1358,-1.777,1.2085;-3.2791,-2.046,-1.0672;-3.8572,-1.7828,-.3203;-3.0716,-1.2004,-1.5027;1.5216,-.5557,2.3038;2.1063,-1.2848,1.982;1.0888,-.2498,1.4995;3.0472,-2.4923,1.2256;2.3655,-2.9692,.6961;3.5165,-1.958,.5767;2.2586,2.2222,2.2631;2.8479,2.2872,1.4834;2.1915,1.2688,2.4343;1.4845,3.5857,-1.4052;1.4014,2.909,-2.0866;-.1641,-.7228,-.5056;.8784,3.2788,-.7064; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2082.4496196473 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.977e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.061 sec -1 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.2333,-.191,-1.9133;1.2826,.8411,-2.8716;1.0777,-1.4167,-2.583;2.4888,-.2247,-1.2494;.1414,.0722,-1.0023;-4.016,-1.2502,1.7682;3.5166,1.4759,-.4155;-2.0529,1.472,2.1953;-1.2918,1.8063,1.6621;1.1289,-3.7174,-.2496;1.3459,-3.4227,-1.1401;-2.1188,2.0625,2.9527;.3372,-3.1838,-.014;-4.6956,-1.0907,1.1054;-4.5456,-.1566,.8325;3.6653,2.383,-.1256;2.9677,2.8848,-.594;-4.0714,1.4484,.3138;-3.3934,1.5578,1.0098;-3.557,1.2277,-.4825;-1.2633,-1.1154,2.861;-1.5876,-.2128,2.6702;-.2991,-1.0082,2.9095;-2.465,.5612,-1.8712;-2.4783,.9211,-2.7633;-1.52,.4717,-1.6333;.0061,2.2758,.6538;.0999,1.468,.1028;.7812,2.2698,1.2602;-.9371,-2.0695,.292;-1.7999,-2.1384,-.1822;-1.1358,-1.777,1.2085;-3.2791,-2.046,-1.0672;-3.8572,-1.7828,-.3203;-3.0716,-1.2004,-1.5027;1.5216,-.5557,2.3038;2.1063,-1.2848,1.982;1.0888,-.2498,1.4995;3.0472,-2.4923,1.2256;2.3655,-2.9692,.6961;3.5165,-1.958,.5767;2.2586,2.2222,2.2631;2.8479,2.2872,1.4834;2.1915,1.2688,2.4343;1.4845,3.5857,-1.4052;1.4014,2.909,-2.0866;-.1641,-.7228,-.5056;.8784,3.2788,-.7064; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 3396 GEPOL Volume 2058.5317 GEPOL Surface-area 1506.6498 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1467.90117712 2082.44961965 -3550.35079677 -6203.57686663 2653.22606986 -0.15086192 -2926.62760083 1458.72642371 2.00628956 91.000022868444 91.000022868444 182.000045736887 -94.276997730828 -8.212829154131 -102.489826884959 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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H H O H H H 0.679560 -0.418095 -0.416813 -0.423775 -0.805435 0.452458 0.451941 -0.895848 0.475588 -0.918131 0.456054 0.470025 0.469124 -0.917601 0.453004 -0.921051 0.449252 -0.943836 0.455121 0.450940 -0.934186 0.456858 0.447551 -0.896693 0.469065 0.477840 -0.936928 0.479971 0.454439 -0.940346 0.461285 0.458039 -0.939550 0.448733 0.449207 -0.911936 0.461957 0.447874 -0.915623 0.459814 0.455218 -0.936424 0.448738 0.446114 -0.911790 0.456675 0.488095 0.453522 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3204 9.4181 9.4168 9.4238 8.8054 0.5475 0.5481 8.8958 0.5244 8.9181 0.5439 0.5300 0.5309 8.9176 0.5470 8.9211 0.5507 8.9438 0.5449 0.5491 8.9342 0.5431 0.5524 8.8967 0.5309 0.5222 8.9369 0.5200 0.5456 8.9403 0.5387 0.5420 8.9395 0.5513 0.5508 8.9119 0.5380 0.5521 8.9156 0.5402 0.5448 8.9364 0.5513 0.5539 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0.7825 1.6041 0.8257 0.8196 1.6312 0.7950 0.7801 0.8159 3.6946 0.9790 0.9794 0.9793 1.8519 0.7838 0.8018 1.6963 0.7975 1.6314 0.7862 0.7639 0.8039 1.6191 0.8249 1.6172 0.8248 1.5988 0.8162 0.8173 1.6098 0.8144 0.8172 1.6826 0.7653 0.7922 1.6521 0.7890 0.8247 1.6468 0.8181 0.8191 1.6055 0.8263 0.8186 1.6548 0.8165 0.8000 1.6303 0.8166 0.7825 1.6041 0.8257 0.8196 1.6312 0.7950 0.7801 0.8159 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8985 0.9203 0.8766 0.9004 0.1275 0.1294 0.6122 0.7746 0.7457 0.6297 0.7623 0.1317 0.1300 0.1614 0.7620 0.6613 0.1635 0.1411 0.6585 0.1513 0.1656 0.6820 0.1469 0.1443 0.6834 0.7054 0.1105 0.6834 0.7141 0.1626 0.1037 0.7637 0.6546 0.1126 0.6491 0.6522 0.1188 0.1674 0.6353 0.6508 0.1552 0.1789 0.6759 0.7047 0.6473 0.7495 0.1070 0.1697 0.6529 0.7702 0.6789 0.7137 0.7462 0.6963 0 1 0 2 0 3 0 4 4 25 4 27 4 46 5 13 6 15 7 8 7 11 7 18 7 21 8 26 9 10 9 12 9 39 12 29 13 14 13 33 14 17 15 16 15 42 16 44 17 18 17 19 19 23 20 21 20 22 20 31 22 35 23 24 23 25 23 34 26 27 26 28 26 47 28 41 29 30 29 31 29 46 30 32 32 33 32 34 35 36 35 37 35 43 36 38 38 39 38 40 41 42 41 43 44 45 44 47 -0.023751508 -1467.754161820752 -14.87247 14.12009 -0.75238 3.29430 -2.25244 1.04186 20.77516 -20.38737 0.38779 1.34236 3.41200 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.2372,-.1839,-1.9145;1.2916,.8524,-2.866;1.0841,-1.4056,-2.5928;2.4899,-.2229,-1.2454;.1429,.0741,-1.0072;-4.0222,-1.2528,1.7713;3.515,1.4722,-.4198;-2.0523,1.471,2.1949;-1.2916,1.8076,1.6614;1.1269,-3.722,-.2478;1.3412,-3.4294,-1.1393;-2.1198,2.0645,2.9497;.3366,-3.1875,-.0133;-4.6962,-1.0918,1.1035;-4.5454,-.1565,.8365;3.6665,2.3784,-.1284;2.9711,2.8823,-.5973;-4.0742,1.4493,.3125;-3.3961,1.5569,1.0086;-3.5578,1.2282,-.4824;-1.2655,-1.1196,2.8584;-1.5869,-.2157,2.6687;-.3014,-1.0125,2.9107;-2.4655,.5568,-1.8705;-2.478,.9116,-2.7641;-1.5202,.4679,-1.6348;.0029,2.2811,.6581;.098,1.474,.1073;.7791,2.2739,1.2626;-.9355,-2.0665,.291;-1.7994,-2.1358,-.1815;-1.1355,-1.7771,1.2081;-3.2762,-2.0486,-1.0643;-3.853,-1.7879,-.3154;-3.0709,-1.2018,-1.4985;1.5166,-.5525,2.3088;2.1012,-1.2794,1.9844;1.0821,-.2467,1.5056;3.0436,-2.4909,1.2252;2.363,-2.9692,.6957;3.5146,-1.9594,.5751;2.2655,2.2184,2.2591;2.8522,2.2827,1.4772;2.1972,1.2642,2.4282;1.4857,3.588,-1.4055;1.4008,2.9092,-2.0848;-.1612,-.7177,-.5056;.8797,3.2829,-.7065; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2082.2403324296 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.972e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.051 sec -1 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.2372,-.1839,-1.9145;1.2916,.8524,-2.866;1.0841,-1.4056,-2.5928;2.4899,-.2229,-1.2454;.1429,.0741,-1.0072;-4.0222,-1.2528,1.7713;3.515,1.4722,-.4198;-2.0523,1.471,2.1949;-1.2916,1.8076,1.6614;1.1269,-3.722,-.2478;1.3412,-3.4294,-1.1393;-2.1198,2.0645,2.9497;.3366,-3.1875,-.0133;-4.6962,-1.0918,1.1035;-4.5454,-.1565,.8365;3.6665,2.3784,-.1284;2.9711,2.8823,-.5973;-4.0742,1.4493,.3125;-3.3961,1.5569,1.0086;-3.5578,1.2282,-.4824;-1.2655,-1.1196,2.8584;-1.5869,-.2157,2.6687;-.3014,-1.0125,2.9107;-2.4655,.5568,-1.8705;-2.478,.9116,-2.7641;-1.5202,.4679,-1.6348;.0029,2.2811,.6581;.098,1.474,.1073;.7791,2.2739,1.2626;-.9355,-2.0665,.291;-1.7994,-2.1358,-.1815;-1.1355,-1.7771,1.2081;-3.2762,-2.0486,-1.0643;-3.853,-1.7879,-.3154;-3.0709,-1.2018,-1.4985;1.5166,-.5525,2.3088;2.1012,-1.2794,1.9844;1.0821,-.2467,1.5056;3.0436,-2.4909,1.2252;2.363,-2.9692,.6957;3.5146,-1.9594,.5751;2.2655,2.2184,2.2591;2.8522,2.2827,1.4772;2.1972,1.2642,2.4282;1.4857,3.588,-1.4055;1.4008,2.9092,-2.0848;-.1612,-.7177,-.5056;.8797,3.2829,-.7065; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 3398 GEPOL Volume 2058.4779 GEPOL Surface-area 1506.8800 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1467.90120414 2082.24033243 -3550.14153657 -6203.15227731 2653.01074074 -0.15102099 -2926.63932925 1458.73812511 2.00628151 91.000034483098 91.000034483098 182.000068966196 -94.278312377324 -8.212904259711 -102.491216637036 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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H H O H H H 0.678113 -0.417098 -0.417203 -0.424008 -0.804273 0.452611 0.452223 -0.896083 0.475658 -0.917595 0.456046 0.469726 0.468938 -0.917294 0.452924 -0.921062 0.449244 -0.943498 0.454946 0.450871 -0.933905 0.456731 0.447697 -0.896622 0.468996 0.477713 -0.935906 0.479619 0.454508 -0.940917 0.461080 0.457916 -0.939774 0.448907 0.449264 -0.911140 0.461890 0.448146 -0.915806 0.459688 0.455071 -0.937204 0.448681 0.445906 -0.911782 0.456738 0.487996 0.453318 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3219 9.4171 9.4172 9.4240 8.8043 0.5474 0.5478 8.8961 0.5243 8.9176 0.5440 0.5303 0.5311 8.9173 0.5471 8.9211 0.5508 8.9435 0.5451 0.5491 8.9339 0.5433 0.5523 8.8966 0.5310 0.5223 8.9359 0.5204 0.5455 8.9409 0.5389 0.5421 8.9398 0.5511 0.5507 8.9111 0.5381 0.5519 8.9158 0.5403 0.5449 8.9372 0.5513 0.5541 8.9118 0.5433 0.5120 0.5467 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 0.6781 -0.4171 -0.4172 -0.4240 -0.8043 0.4526 0.4522 -0.8961 0.4757 -0.9176 0.4560 0.4697 0.4689 -0.9173 0.4529 -0.9211 0.4492 -0.9435 0.4549 0.4509 -0.9339 0.4567 0.4477 -0.8966 0.4690 0.4777 -0.9359 0.4796 0.4545 -0.9409 0.4611 0.4579 -0.9398 0.4489 0.4493 -0.9111 0.4619 0.4481 -0.9158 0.4597 0.4551 -0.9372 0.4487 0.4459 -0.9118 0.4567 0.4880 0.4533 3.6963 0.9805 0.9785 0.9790 1.8530 0.7836 0.8019 1.6958 0.7973 1.6319 0.7859 0.7641 0.8041 1.6195 0.8249 1.6175 0.8247 1.5991 0.8163 0.8172 1.6103 0.8145 0.8170 1.6827 0.7653 0.7924 1.6532 0.7893 0.8246 1.6459 0.8183 0.8192 1.6055 0.8261 0.8186 1.6562 0.8166 0.7997 1.6298 0.8167 0.7826 1.6030 0.8258 0.8199 1.6312 0.7953 0.7802 0.8159 3.6963 0.9805 0.9785 0.9790 1.8530 0.7836 0.8019 1.6958 0.7973 1.6319 0.7859 0.7641 0.8041 1.6195 0.8249 1.6175 0.8247 1.5991 0.8163 0.8172 1.6103 0.8145 0.8170 1.6827 0.7653 0.7924 1.6532 0.7893 0.8246 1.6459 0.8183 0.8192 1.6055 0.8261 0.8186 1.6562 0.8166 0.7997 1.6298 0.8167 0.7826 1.6030 0.8258 0.8199 1.6312 0.7953 0.7802 0.8159 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8989 0.9206 0.8753 0.9027 0.1279 0.1282 0.6125 0.7745 0.7447 0.6292 0.7627 0.1315 0.1299 0.1618 0.7627 0.6618 0.1633 0.1409 0.6589 0.1514 0.1653 0.6824 0.1475 0.1439 0.6837 0.7059 0.1101 0.6837 0.7140 0.1630 0.1037 0.7638 0.6547 0.1130 0.6506 0.6528 0.1177 0.1668 0.6349 0.6506 0.1549 0.1795 0.6756 0.7043 0.6483 0.7495 0.1076 0.1688 0.6532 0.7703 0.6785 0.7134 0.7454 0.6974 0 1 0 2 0 3 0 4 4 25 4 27 4 46 5 13 6 15 7 8 7 11 7 18 7 21 8 26 9 10 9 12 9 39 12 29 13 14 13 33 14 17 15 16 15 42 16 44 17 18 17 19 19 23 20 21 20 22 20 31 22 35 23 24 23 25 23 34 26 27 26 28 26 47 28 41 29 30 29 31 29 46 30 32 32 33 32 34 35 36 35 37 35 43 36 38 38 39 38 40 41 42 41 43 44 45 44 47 -0.023743132 -1467.754192893451 -14.92504 14.15612 -0.76892 3.21779 -2.18559 1.03220 20.78759 -20.38979 0.39780 1.34719 3.42428 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.2426,-.1763,-1.9153;1.3023,.8641,-2.8612;1.0939,-1.3947,-2.6015;2.4924,-.2191,-1.2396;.1442,.0776,-1.0135;-4.0226,-1.2501,1.7746;3.5125,1.467,-.4269;-2.0521,1.4693,2.1943;-1.2909,1.8076,1.6618;1.1242,-3.7277,-.2475;1.3371,-3.4363,-1.1399;-2.1211,2.0641,2.9482;.3352,-3.1915,-.0123;-4.6992,-1.0949,1.1079;-4.5498,-.162,.8317;3.6692,2.3723,-.1344;2.9733,2.8795,-.599;-4.0767,1.4478,.3128;-3.3964,1.5576,1.0063;-3.5617,1.2271,-.4831;-1.2693,-1.1239,2.8593;-1.5903,-.2201,2.6683;-.3052,-1.016,2.9118;-2.4672,.5495,-1.8705;-2.4797,.9007,-2.766;-1.5213,.4649,-1.6347;.0018,2.2862,.6642;.0975,1.4822,.11;.7805,2.2768,1.2652;-.9319,-2.0624,.2911;-1.7959,-2.1345,-.1817;-1.1344,-1.7745,1.2085;-3.2742,-2.0518,-1.0568;-3.8546,-1.787,-.3118;-3.0683,-1.2073,-1.4956;1.5122,-.5484,2.3132;2.0939,-1.2767,1.9878;1.0744,-.2436,1.5112;3.0396,-2.4895,1.2243;2.3594,-2.9696,.6961;3.5086,-1.9581,.573;2.2751,2.2151,2.2545;2.8584,2.2763,1.4693;2.2016,1.2612,2.4232;1.4878,3.5929,-1.4055;1.4011,2.9114,-2.0821;-.1576,-.7126,-.508;.8821,3.2913,-.7052; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2081.6838062109 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.971e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.061 sec -1 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.2426,-.1763,-1.9153;1.3023,.8641,-2.8612;1.0939,-1.3947,-2.6015;2.4924,-.2191,-1.2396;.1442,.0776,-1.0135;-4.0226,-1.2501,1.7746;3.5125,1.467,-.4269;-2.0521,1.4693,2.1943;-1.2909,1.8076,1.6618;1.1242,-3.7277,-.2475;1.3371,-3.4363,-1.1399;-2.1211,2.0641,2.9482;.3352,-3.1915,-.0123;-4.6992,-1.0949,1.1079;-4.5498,-.162,.8317;3.6692,2.3723,-.1344;2.9733,2.8795,-.599;-4.0767,1.4478,.3128;-3.3964,1.5576,1.0063;-3.5617,1.2271,-.4831;-1.2693,-1.1239,2.8593;-1.5903,-.2201,2.6683;-.3052,-1.016,2.9118;-2.4672,.5495,-1.8705;-2.4797,.9007,-2.766;-1.5213,.4649,-1.6347;.0018,2.2862,.6642;.0975,1.4822,.11;.7805,2.2768,1.2652;-.9319,-2.0624,.2911;-1.7959,-2.1345,-.1817;-1.1344,-1.7745,1.2085;-3.2742,-2.0518,-1.0568;-3.8546,-1.787,-.3118;-3.0683,-1.2073,-1.4956;1.5122,-.5484,2.3132;2.0939,-1.2767,1.9878;1.0744,-.2436,1.5112;3.0396,-2.4895,1.2243;2.3594,-2.9696,.6961;3.5086,-1.9581,.573;2.2751,2.2151,2.2545;2.8584,2.2763,1.4693;2.2016,1.2612,2.4232;1.4878,3.5929,-1.4055;1.4011,2.9114,-2.0821;-.1576,-.7126,-.508;.8821,3.2913,-.7052; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 3390 GEPOL Volume 2058.5297 GEPOL Surface-area 1507.1833 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1467.90119460 2081.68380621 -3549.58500081 -6202.01021331 2652.42521250 -0.15118093 -2926.63529122 1458.73409662 2.00628428 91.000046025532 91.000046025532 182.000092051065 -94.277560446515 -8.212727381019 -102.490287827534 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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H H O H H H 0.677750 -0.416568 -0.417619 -0.424334 -0.803272 0.452717 0.452593 -0.896395 0.475754 -0.917298 0.455965 0.469488 0.468761 -0.917124 0.452935 -0.921308 0.449104 -0.943105 0.454738 0.450746 -0.933530 0.456747 0.447724 -0.896597 0.468947 0.477476 -0.934804 0.479118 0.454499 -0.941332 0.461062 0.457715 -0.939804 0.448785 0.449472 -0.910393 0.461807 0.448453 -0.915837 0.459454 0.454864 -0.938027 0.448571 0.445848 -0.911579 0.456850 0.487904 0.453081 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 4.3223 9.4166 9.4176 9.4243 8.8033 0.5473 0.5474 8.8964 0.5242 8.9173 0.5440 0.5305 0.5312 8.9171 0.5471 8.9213 0.5509 8.9431 0.5453 0.5493 8.9335 0.5433 0.5523 8.8966 0.5311 0.5225 8.9348 0.5209 0.5455 8.9413 0.5389 0.5423 8.9398 0.5512 0.5505 8.9104 0.5382 0.5515 8.9158 0.5405 0.5451 8.9380 0.5514 0.5542 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0.6533 0.1162 0.1665 0.6345 0.6505 0.1546 0.1800 0.6756 0.7037 0.6492 0.7494 0.1082 0.1679 0.6538 0.7704 0.6780 0.7129 0.7446 0.6988 0 1 0 2 0 3 0 4 4 25 4 27 4 46 5 13 6 15 7 8 7 11 7 18 7 21 8 26 9 10 9 12 9 39 12 29 13 14 13 33 14 17 15 16 15 42 16 44 17 18 17 19 19 23 20 21 20 22 20 31 22 35 23 24 23 25 23 34 26 27 26 28 26 47 28 41 29 30 29 31 29 46 30 32 32 33 32 34 35 36 35 37 35 43 36 38 38 39 38 40 41 42 41 43 44 45 44 47 -0.023731869 -1467.754196337578 -15.00685 14.20660 -0.80025 3.14285 -2.11175 1.03109 20.77206 -20.39236 0.37969 1.35931 3.45508 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1 2 2 2 3 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 4 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.2426,-.1763,-1.9153;1.3023,.8641,-2.8612;1.0939,-1.3947,-2.6015;2.4924,-.2191,-1.2396;.1442,.0776,-1.0135;-4.0226,-1.2501,1.7746;3.5125,1.467,-.4269;-2.0521,1.4693,2.1943;-1.2909,1.8076,1.6618;1.1242,-3.7277,-.2475;1.3371,-3.4363,-1.1399;-2.1211,2.0641,2.9482;.3352,-3.1915,-.0123;-4.6992,-1.0949,1.1079;-4.5498,-.162,.8317;3.6692,2.3723,-.1344;2.9733,2.8795,-.599;-4.0767,1.4478,.3128;-3.3964,1.5576,1.0063;-3.5617,1.2271,-.4831;-1.2693,-1.1239,2.8593;-1.5903,-.2201,2.6683;-.3052,-1.016,2.9118;-2.4672,.5495,-1.8705;-2.4797,.9007,-2.766;-1.5213,.4649,-1.6347;.0018,2.2862,.6642;.0975,1.4822,.11;.7805,2.2768,1.2652;-.9319,-2.0624,.2911;-1.7959,-2.1345,-.1817;-1.1344,-1.7745,1.2085;-3.2742,-2.0518,-1.0568;-3.8546,-1.787,-.3118;-3.0683,-1.2073,-1.4956;1.5122,-.5484,2.3132;2.0939,-1.2767,1.9878;1.0744,-.2436,1.5112;3.0396,-2.4895,1.2243;2.3594,-2.9696,.6961;3.5086,-1.9581,.573;2.2751,2.2151,2.2545;2.8584,2.2763,1.4693;2.2016,1.2612,2.4232;1.4878,3.5929,-1.4055;1.4011,2.9114,-2.0821;-.1576,-.7126,-.508;.8821,3.2913,-.7052; 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 1250 RIJ-ON(X) (HFX calculated with O(N)) on functions 1250 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 182 Dim 343 ENuc 2081.6838062109 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.971e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.040 sec Total time needed 0.068 sec -1 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" 307.7972096 AuxInfo=1/0/N:1,2,3,4,5;14;16;8;10;18;21;24;27;30;33;36;39;42;45/E:(2,3,4);;;;;;;;;;;;;;/CRV:1.4;;;;;;;;;;;;;;/rA:48nB4FFFOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHH/rB:s1;s1;s1;s1;;;;s8;;s10;s8;s10;s6;s14;s7;s16;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;;s42;s42;;s45;s5;s45;/rC:1.2426,-.1763,-1.9153;1.3023,.8641,-2.8612;1.0939,-1.3947,-2.6015;2.4924,-.2191,-1.2396;.1442,.0776,-1.0135;-4.0226,-1.2501,1.7746;3.5125,1.467,-.4269;-2.0521,1.4693,2.1943;-1.2909,1.8076,1.6618;1.1242,-3.7277,-.2475;1.3371,-3.4363,-1.1399;-2.1211,2.0641,2.9482;.3352,-3.1915,-.0123;-4.6992,-1.0949,1.1079;-4.5498,-.162,.8317;3.6692,2.3723,-.1344;2.9733,2.8795,-.599;-4.0767,1.4478,.3128;-3.3964,1.5576,1.0063;-3.5617,1.2271,-.4831;-1.2693,-1.1239,2.8593;-1.5903,-.2201,2.6683;-.3052,-1.016,2.9118;-2.4672,.5495,-1.8705;-2.4797,.9007,-2.766;-1.5213,.4649,-1.6347;.0018,2.2862,.6642;.0975,1.4822,.11;.7805,2.2768,1.2652;-.9319,-2.0624,.2911;-1.7959,-2.1345,-.1817;-1.1344,-1.7745,1.2085;-3.2742,-2.0518,-1.0568;-3.8546,-1.787,-.3118;-3.0683,-1.2073,-1.4956;1.5122,-.5484,2.3132;2.0939,-1.2767,1.9878;1.0744,-.2436,1.5112;3.0396,-2.4895,1.2243;2.3594,-2.9696,.6961;3.5086,-1.9581,.573;2.2751,2.2151,2.2545;2.8584,2.2763,1.4693;2.2016,1.2612,2.4232;1.4878,3.5929,-1.4055;1.4011,2.9114,-2.0821;-.1576,-.7126,-.508;.8821,3.2913,-.7052; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 3390 GEPOL Volume 2058.5297 GEPOL Surface-area 1507.1833 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1467.90117034 2081.68380621 -3549.58497655 -6202.00886156 2652.42388501 -0.15118018 -2926.63377304 1458.73260270 2.00628530 91.000046025506 91.000046025506 182.000092051012 -94.277515951857 -8.212725779976 -102.490241731833 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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