Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7033,-3.3775,-.7825;-2.2434,2.4501,1.9099;.3686,1.6526,-1.5329;.5517,-.6121,2.9304;1.0877,.2188,2.8179;.4557,3.7904,2.6345;-.3237,3.4776,2.1214;1.0498,-1.1688,3.536;.1426,3.8155,3.5473;-1.685,2.8836,1.2555;-1.3744,2.1561,.667;1.1598,1.89,-2.0599;1.333,1.0838,-2.5799;-.8417,.9384,-.4591;-.3043,.1827,-.1341;-1.5972,.5178,-.9339;.6017,-1.2772,.3096;1.5162,-1.2406,-.0524;.6671,-1.152,1.2817;2.9858,1.5489,-.1178;2.3285,1.7566,-.8289;3.7318,2.1376,-.2667;-3.0602,-2.3166,.3304;-3.9021,-2.7027,.5892;-2.7576,-1.7919,1.1015;-2.225,-.5873,2.3151;-2.1709,.1308,1.6822;-1.3061,-.6881,2.6138;-2.8238,-.4157,-1.726;-3.0292,-1.054,-1.0172;-2.2238,-.9098,-2.3127;3.0312,-1.1161,-.9151;2.6186,-1.028,-1.7939;3.1991,-.1963,-.6379;1.5426,-.6357,-3.2481;1.8687,-.7413,-4.1473;.691,-1.1267,-3.2108;-.8307,-1.9375,-3.038;-.7834,-2.5455,-2.2559;-1.0581,-2.4969,-3.7876;2.0109,1.5536,2.5203;2.3401,1.5336,1.6027;-1.5913,-3.2124,-.4214;1.4574,2.3642,2.5758;-.156,-2.7046,-.3216; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1459.3116995742 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 3.096e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.032 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7033,-3.3775,-.7825;-2.2434,2.4501,1.9099;.3686,1.6526,-1.5329;.5517,-.6121,2.9304;1.0877,.2188,2.8179;.4557,3.7904,2.6345;-.3237,3.4776,2.1214;1.0498,-1.1688,3.536;.1426,3.8155,3.5473;-1.685,2.8836,1.2555;-1.3744,2.1561,.667;1.1598,1.89,-2.0599;1.333,1.0838,-2.5799;-.8417,.9384,-.4591;-.3043,.1827,-.1341;-1.5972,.5178,-.9339;.6017,-1.2772,.3096;1.5162,-1.2406,-.0524;.6671,-1.152,1.2817;2.9858,1.5489,-.1178;2.3285,1.7566,-.8289;3.7318,2.1376,-.2667;-3.0602,-2.3166,.3304;-3.9021,-2.7027,.5892;-2.7576,-1.7919,1.1015;-2.225,-.5873,2.3151;-2.1709,.1308,1.6822;-1.3061,-.6881,2.6138;-2.8238,-.4157,-1.726;-3.0292,-1.054,-1.0172;-2.2238,-.9098,-2.3127;3.0312,-1.1161,-.9151;2.6186,-1.028,-1.7939;3.1991,-.1963,-.6379;1.5426,-.6357,-3.2481;1.8687,-.7413,-4.1473;.691,-1.1267,-3.2108;-.8307,-1.9375,-3.038;-.7834,-2.5455,-2.2559;-1.0581,-2.4969,-3.7876;2.0109,1.5536,2.5203;2.3401,1.5336,1.6027;-1.5913,-3.2124,-.4214;1.4574,2.3642,2.5758;-.156,-2.7046,-.3216; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3210 GEPOL Volume 1718.3892 GEPOL Surface-area 1326.2734 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34208438 1459.31169957 -2603.65378396 -4488.73366271 1885.07987876 -0.10538942 -2281.44817210 1137.10608772 2.00636352 74.999707047243 74.999707047243 149.999414094487 -75.166061086186 -6.713440372632 -81.879501458818 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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0.451380 -0.934811 0.461232 0.461372 -0.938916 0.457300 0.468074 -0.899967 0.465506 0.466890 -0.893732 0.469866 0.466814 -0.908500 0.451472 0.464086 -0.936681 0.451744 0.451745 -0.939281 0.453313 0.451870 -0.898210 0.468004 0.473050 -0.898180 0.467729 0.469726 -0.956489 0.454485 0.453469 0.453441 0.459168 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 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 H 8.9438 0.5390 0.5434 8.9076 0.5275 8.9177 0.5383 0.5332 0.5437 8.9194 0.5282 8.9453 0.5486 8.9348 0.5388 0.5386 8.9389 0.5427 0.5319 8.9000 0.5345 0.5331 8.8937 0.5301 0.5332 8.9085 0.5485 0.5359 8.9367 0.5483 0.5483 8.9393 0.5467 0.5481 8.8982 0.5320 0.5269 8.8982 0.5323 0.5303 8.9565 0.5455 0.5465 0.5466 0.5408 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 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26 25 27 28 29 28 30 30 37 31 32 31 33 32 34 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020676011 -1144.217882924143 -0.63347 -0.23705 -0.87052 -1.61528 -0.22381 -1.83909 -0.07273 -0.06243 -0.13516 2.03920 5.18323 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7041,-3.3783,-.7835;-2.2427,2.4624,1.9105;.3713,1.6466,-1.5361;.5548,-.6132,2.9298;1.0908,.2183,2.8182;.4515,3.7857,2.6366;-.3353,3.4781,2.1299;1.0497,-1.1702,3.5383;.1476,3.8181,3.5493;-1.6879,2.8857,1.2482;-1.386,2.151,.6685;1.1618,1.89,-2.0627;1.3374,1.084,-2.583;-.842,.9394,-.4552;-.3051,.1819,-.131;-1.5974,.5184,-.9311;.605,-1.2788,.3102;1.5189,-1.2418,-.0541;.6721,-1.155,1.2823;2.9876,1.548,-.1188;2.3277,1.7559,-.8277;3.7315,2.1392,-.2695;-3.0623,-2.3137,.3296;-3.9042,-2.6993,.5908;-2.7545,-1.7934,1.102;-2.2207,-.5981,2.3149;-2.1888,.1406,1.6984;-1.297,-.6836,2.6089;-2.8259,-.4129,-1.7279;-3.0319,-1.0518,-1.0195;-2.2241,-.9076,-2.3132;3.0352,-1.1197,-.9162;2.6171,-1.0277,-1.7925;3.1969,-.199,-.636;1.5445,-.6383,-3.2513;1.8726,-.7458,-4.1491;.6902,-1.1255,-3.2167;-.8327,-1.937,-3.0388;-.772,-2.5451,-2.257;-1.0596,-2.4973,-3.788;2.0119,1.5541,2.5198;2.3381,1.5376,1.6007;-1.5921,-3.2107,-.4223;1.4563,2.3628,2.5766;-.1553,-2.7064,-.3217; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1458.7467968626 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 3.097e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7041,-3.3783,-.7835;-2.2427,2.4624,1.9105;.3713,1.6466,-1.5361;.5548,-.6132,2.9298;1.0908,.2183,2.8182;.4515,3.7857,2.6366;-.3353,3.4781,2.1299;1.0497,-1.1702,3.5383;.1476,3.8181,3.5493;-1.6879,2.8857,1.2482;-1.386,2.151,.6685;1.1618,1.89,-2.0627;1.3374,1.084,-2.583;-.842,.9394,-.4552;-.3051,.1819,-.131;-1.5974,.5184,-.9311;.605,-1.2788,.3102;1.5189,-1.2418,-.0541;.6721,-1.155,1.2823;2.9876,1.548,-.1188;2.3277,1.7559,-.8277;3.7315,2.1392,-.2695;-3.0623,-2.3137,.3296;-3.9042,-2.6993,.5908;-2.7545,-1.7934,1.102;-2.2207,-.5981,2.3149;-2.1888,.1406,1.6984;-1.297,-.6836,2.6089;-2.8259,-.4129,-1.7279;-3.0319,-1.0518,-1.0195;-2.2241,-.9076,-2.3132;3.0352,-1.1197,-.9162;2.6171,-1.0277,-1.7925;3.1969,-.199,-.636;1.5445,-.6383,-3.2513;1.8726,-.7458,-4.1491;.6902,-1.1255,-3.2167;-.8327,-1.937,-3.0388;-.772,-2.5451,-2.257;-1.0596,-2.4973,-3.788;2.0119,1.5541,2.5198;2.3381,1.5376,1.6007;-1.5921,-3.2107,-.4223;1.4563,2.3628,2.5766;-.1553,-2.7064,-.3217; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3216 GEPOL Volume 1718.7613 GEPOL Surface-area 1326.7091 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34213150 1458.74679686 -2603.08892837 -4487.63620781 1884.54727944 -0.10577077 -2281.43617471 1137.09404320 2.00637422 74.999710216179 74.999710216179 149.999420432358 -75.164216045485 -6.713201676122 -81.877417721607 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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48.8698 48.8876 48.9247 48.9500 49.0179 49.0569 49.0894 49.1012 49.1634 49.3628 49.3802 49.4509 49.5469 50.0094 50.3217 50.4251 51.0541 51.5161 51.8191 52.4058 52.8544 53.1306 53.2620 53.3388 53.5806 53.7703 53.8688 54.4207 54.8038 54.9805 55.1336 55.2889 55.4437 56.0797 56.6494 67.2235 68.0956 68.3339 68.7479 69.0691 69.3790 69.5170 69.5691 69.7515 69.8216 70.2948 70.6658 71.5674 71.7406 72.5517 73.7358 73.8952 74.0390 74.4012 74.5548 74.6660 75.0102 75.1391 75.1814 75.4446 75.7039 75.8551 75.9278 76.1221 76.5756 687.1291 687.8637 689.4866 690.8495 691.4524 691.7248 693.6514 693.8970 694.7007 695.0672 696.0206 696.1532 696.4694 696.8883 697.8303 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 H -0.943684 0.461147 0.456258 -0.907462 0.472679 -0.917653 0.461485 0.467094 0.456350 -0.919264 0.471938 -0.944813 0.451372 -0.934805 0.460966 0.461101 -0.938767 0.457076 0.468145 -0.899703 0.465461 0.466972 -0.894289 0.469648 0.467129 -0.909188 0.452016 0.464450 -0.936758 0.451616 0.451671 -0.939272 0.453159 0.451797 -0.898132 0.468001 0.472884 -0.898087 0.467759 0.469764 -0.956447 0.454375 0.453278 0.453571 0.459161 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 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 H 8.9437 0.5389 0.5437 8.9075 0.5273 8.9177 0.5385 0.5329 0.5436 8.9193 0.5281 8.9448 0.5486 8.9348 0.5390 0.5389 8.9388 0.5429 0.5319 8.8997 0.5345 0.5330 8.8943 0.5304 0.5329 8.9092 0.5480 0.5355 8.9368 0.5484 0.5483 8.9393 0.5468 0.5482 8.8981 0.5320 0.5271 8.8981 0.5322 0.5302 8.9564 0.5456 0.5467 0.5464 0.5408 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 1.0000 -0.9437 0.4611 0.4563 -0.9075 0.4727 -0.9177 0.4615 0.4671 0.4564 -0.9193 0.4719 -0.9448 0.4514 -0.9348 0.4610 0.4611 -0.9388 0.4571 0.4681 -0.8997 0.4655 0.4670 -0.8943 0.4696 0.4671 -0.9092 0.4520 0.4645 -0.9368 0.4516 0.4517 -0.9393 0.4532 0.4518 -0.8981 0.4680 0.4729 -0.8981 0.4678 0.4698 -0.9564 0.4544 0.4533 0.4536 0.4592 1.6062 0.7743 0.8151 1.6755 0.8042 1.6227 0.8137 0.7667 0.7756 1.6263 0.8012 1.6025 0.8186 1.6593 0.8151 0.8165 1.6486 0.8210 0.8051 1.6833 0.8111 0.7666 1.6882 0.7646 0.8051 1.6348 0.7957 0.8046 1.6092 0.8194 0.8172 1.6065 0.8160 0.8189 1.6843 0.7658 0.7996 1.6901 0.8082 0.7642 1.5842 0.8164 0.8141 0.8231 0.8121 1.6062 0.7743 0.8151 1.6755 0.8042 1.6227 0.8137 0.7667 0.7756 1.6263 0.8012 1.6025 0.8186 1.6593 0.8151 0.8165 1.6486 0.8210 0.8051 1.6833 0.8111 0.7666 1.6882 0.7646 0.8051 1.6348 0.7957 0.8046 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22 29 22 42 24 25 25 26 25 27 28 29 28 30 30 37 31 32 31 33 32 34 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020654085 -1144.218033089858 -0.65039 -0.23101 -0.88139 -1.57412 -0.21877 -1.79289 -0.03626 -0.05535 -0.09161 1.99993 5.08341 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7023,-3.3779,-.7847;-2.2468,2.4729,1.9116;.3734,1.6429,-1.5375;.557,-.6131,2.929;1.0939,.2183,2.818;.4458,3.7826,2.6399;-.3401,3.4746,2.1312;1.0473,-1.1702,3.5413;.1435,3.8164,3.5517;-1.6943,2.8903,1.2442;-1.3931,2.1512,.6715;1.1628,1.8889,-2.065;1.3376,1.0829,-2.5859;-.8427,.9398,-.4516;-.3064,.1811,-.1278;-1.5973,.5186,-.9286;.6083,-1.2801,.311;1.5216,-1.2457,-.0548;.6769,-1.1574,1.283;2.9879,1.547,-.1194;2.33,1.7539,-.8306;3.7316,2.1385,-.2705;-3.0619,-2.3093,.3292;-3.9036,-2.6939,.5927;-2.7506,-1.7894,1.1012;-2.2156,-.6091,2.3186;-2.2062,.1461,1.7179;-1.2859,-.6845,2.6008;-2.8271,-.41,-1.7306;-3.034,-1.048,-1.0214;-2.224,-.9065,-2.3136;3.038,-1.1214,-.9171;2.6195,-1.028,-1.7933;3.1986,-.1996,-.6384;1.5477,-.641,-3.2546;1.8776,-.752,-4.1511;.6942,-1.1297,-3.2195;-.832,-1.9362,-3.0402;-.7803,-2.5435,-2.2572;-1.0608,-2.4946,-3.7902;2.0119,1.5553,2.5197;2.338,1.541,1.6001;-1.5907,-3.2093,-.4239;1.4546,2.3628,2.5759;-.1533,-2.7075,-.3205; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1458.2443912835 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 3.094e-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 0.016 sec Total time needed 0.033 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7023,-3.3779,-.7847;-2.2468,2.4729,1.9116;.3734,1.6429,-1.5375;.557,-.6131,2.929;1.0939,.2183,2.818;.4458,3.7826,2.6399;-.3401,3.4746,2.1312;1.0473,-1.1702,3.5413;.1435,3.8164,3.5517;-1.6943,2.8903,1.2442;-1.3931,2.1512,.6715;1.1628,1.8889,-2.065;1.3376,1.0829,-2.5859;-.8427,.9398,-.4516;-.3064,.1811,-.1278;-1.5973,.5186,-.9286;.6083,-1.2801,.311;1.5216,-1.2457,-.0548;.6769,-1.1574,1.283;2.9879,1.547,-.1194;2.33,1.7539,-.8306;3.7316,2.1385,-.2705;-3.0619,-2.3093,.3292;-3.9036,-2.6939,.5927;-2.7506,-1.7894,1.1012;-2.2156,-.6091,2.3186;-2.2062,.1461,1.7179;-1.2859,-.6845,2.6008;-2.8271,-.41,-1.7306;-3.034,-1.048,-1.0214;-2.224,-.9065,-2.3136;3.038,-1.1214,-.9171;2.6195,-1.028,-1.7933;3.1986,-.1996,-.6384;1.5477,-.641,-3.2546;1.8776,-.752,-4.1511;.6942,-1.1297,-3.2195;-.832,-1.9362,-3.0402;-.7803,-2.5435,-2.2572;-1.0608,-2.4946,-3.7902;2.0119,1.5553,2.5197;2.338,1.541,1.6001;-1.5907,-3.2093,-.4239;1.4546,2.3628,2.5759;-.1533,-2.7075,-.3205; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3213 GEPOL Volume 1719.1808 GEPOL Surface-area 1327.4019 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34209054 1458.24439128 -2602.58648182 -4486.65610548 1884.06962366 -0.10613895 -2281.42561452 1137.08352398 2.00638349 74.999710933062 74.999710933062 149.999421866124 -75.162808759052 -6.713014974890 -81.875823733942 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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0.451333 -0.934685 0.460633 0.460740 -0.938768 0.457029 0.468262 -0.899567 0.465440 0.466966 -0.894966 0.469364 0.467278 -0.909564 0.452470 0.464871 -0.936621 0.451509 0.451462 -0.939044 0.452993 0.451649 -0.898085 0.467993 0.472779 -0.898179 0.467719 0.469750 -0.956328 0.454353 0.453166 0.453697 0.459076 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 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 H 8.9434 0.5385 0.5441 8.9075 0.5271 8.9178 0.5386 0.5326 0.5435 8.9192 0.5281 8.9443 0.5487 8.9347 0.5394 0.5393 8.9388 0.5430 0.5317 8.8996 0.5346 0.5330 8.8950 0.5306 0.5327 8.9096 0.5475 0.5351 8.9366 0.5485 0.5485 8.9390 0.5470 0.5484 8.8981 0.5320 0.5272 8.8982 0.5323 0.5303 8.9563 0.5456 0.5468 0.5463 0.5409 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 1.0000 -0.9434 0.4615 0.4559 -0.9075 0.4729 -0.9178 0.4614 0.4674 0.4565 -0.9192 0.4719 -0.9443 0.4513 -0.9347 0.4606 0.4607 -0.9388 0.4570 0.4683 -0.8996 0.4654 0.4670 -0.8950 0.4694 0.4673 -0.9096 0.4525 0.4649 -0.9366 0.4515 0.4515 -0.9390 0.4530 0.4516 -0.8981 0.4680 0.4728 -0.8982 0.4677 0.4697 -0.9563 0.4544 0.4532 0.4537 0.4591 1.6065 0.7739 0.8154 1.6758 0.8039 1.6224 0.8139 0.7665 0.7754 1.6265 0.8013 1.6030 0.8186 1.6590 0.8153 0.8168 1.6485 0.8211 0.8048 1.6835 0.8110 0.7665 1.6872 0.7648 0.8051 1.6346 0.7948 0.8044 1.6092 0.8194 0.8174 1.6068 0.8161 0.8190 1.6842 0.7658 0.7997 1.6899 0.8083 0.7642 1.5844 0.8163 0.8141 0.8229 0.8122 1.6065 0.7739 0.8154 1.6758 0.8039 1.6224 0.8139 0.7665 0.7754 1.6265 0.8013 1.6030 0.8186 1.6590 0.8153 0.8168 1.6485 0.8211 0.8048 1.6835 0.8110 0.7665 1.6872 0.7648 0.8051 1.6346 0.7948 0.8044 1.6092 0.8194 0.8174 1.6068 0.8161 0.8190 1.6842 0.7658 0.7997 1.6899 0.8083 0.7642 1.5844 0.8163 0.8141 0.8229 0.8122 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1852 0.7054 0.6699 0.7676 0.6770 0.1397 0.6143 0.7643 0.1505 0.1084 0.1848 0.6545 0.7768 0.1611 0.1585 0.6574 0.1400 0.6980 0.1802 0.1185 0.6540 0.6428 0.1520 0.1729 0.6426 0.6477 0.1439 0.1751 0.6264 0.7650 0.1277 0.1242 0.7630 0.6551 0.1246 0.1086 0.1470 0.7549 0.6944 0.6933 0.6984 0.1188 0.6971 0.6912 0.1183 0.7640 0.6474 0.1488 0.6192 0.7628 0.6907 0.6617 0 38 0 42 0 44 1 9 2 11 2 13 3 4 3 7 3 18 3 27 4 40 5 6 5 8 5 43 6 9 9 10 10 13 11 12 11 20 12 34 13 14 13 15 14 16 15 28 16 17 16 18 16 44 17 31 19 20 19 21 19 33 19 41 22 23 22 24 22 29 22 42 24 25 25 26 25 27 28 29 28 30 30 37 31 32 31 33 32 34 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020633467 -1144.218089875490 -0.66737 -0.22370 -0.89106 -1.55679 -0.21256 -1.76935 -0.02055 -0.04637 -0.06691 1.98219 5.03832 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7032,-3.3776,-.7862;-2.2541,2.4813,1.9128;.3751,1.6404,-1.5386;.5576,-.6124,2.9271;1.0952,.2188,2.8166;.4398,3.7786,2.642;-.3461,3.473,2.1321;1.0433,-1.1687,3.5441;.1388,3.8142,3.5541;-1.7017,2.894,1.2424;-1.3994,2.1516,.6747;1.1637,1.8866,-2.0671;1.3375,1.0804,-2.588;-.8421,.9394,-.4489;-.3067,.18,-.1257;-1.596,.5187,-.9273;.6116,-1.2828,.3108;1.5245,-1.2476,-.0555;.6807,-1.1601,1.2827;2.9884,1.5455,-.1206;2.3304,1.7526,-.8315;3.7316,2.1376,-.2726;-3.0605,-2.3027,.3296;-3.9016,-2.6865,.596;-2.7452,-1.7832,1.1011;-2.2112,-.6164,2.3235;-2.2155,.1478,1.7348;-1.2781,-.6876,2.5971;-2.8281,-.4065,-1.7322;-3.0352,-1.0442,-1.0228;-2.225,-.9039,-2.3145;3.0409,-1.1233,-.9188;2.6225,-1.029,-1.795;3.2006,-.2011,-.6406;1.5505,-.6447,-3.2574;1.8826,-.7591,-4.1528;.6957,-1.1311,-3.2234;-.8333,-1.9347,-3.0405;-.7753,-2.5426,-2.2583;-1.0635,-2.4926,-3.7904;2.0119,1.5556,2.5193;2.3378,1.5431,1.5995;-1.5908,-3.2066,-.4245;1.4524,2.3618,2.5757;-.1521,-2.7085,-.3225; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1457.9376911425 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 3.091e-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 0.014 sec Total time needed 0.032 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7032,-3.3776,-.7862;-2.2541,2.4813,1.9128;.3751,1.6404,-1.5386;.5576,-.6124,2.9271;1.0952,.2188,2.8166;.4398,3.7786,2.642;-.3461,3.473,2.1321;1.0433,-1.1687,3.5441;.1388,3.8142,3.5541;-1.7017,2.894,1.2424;-1.3994,2.1516,.6747;1.1637,1.8866,-2.0671;1.3375,1.0804,-2.588;-.8421,.9394,-.4489;-.3067,.18,-.1257;-1.596,.5187,-.9273;.6116,-1.2828,.3108;1.5245,-1.2476,-.0555;.6807,-1.1601,1.2827;2.9884,1.5455,-.1206;2.3304,1.7526,-.8315;3.7316,2.1376,-.2726;-3.0605,-2.3027,.3296;-3.9016,-2.6865,.596;-2.7452,-1.7832,1.1011;-2.2112,-.6164,2.3235;-2.2155,.1478,1.7348;-1.2781,-.6876,2.5971;-2.8281,-.4065,-1.7322;-3.0352,-1.0442,-1.0228;-2.225,-.9039,-2.3145;3.0409,-1.1233,-.9188;2.6225,-1.029,-1.795;3.2006,-.2011,-.6406;1.5505,-.6447,-3.2574;1.8826,-.7591,-4.1528;.6957,-1.1311,-3.2234;-.8333,-1.9347,-3.0405;-.7753,-2.5426,-2.2583;-1.0635,-2.4926,-3.7904;2.0119,1.5556,2.5193;2.3378,1.5431,1.5995;-1.5908,-3.2066,-.4245;1.4524,2.3618,2.5757;-.1521,-2.7085,-.3225; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3212 GEPOL Volume 1719.2006 GEPOL Surface-area 1327.7570 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34205809 1457.93769114 -2602.27974923 -4486.05408764 1883.77433841 -0.10625584 -2281.41739450 1137.07533641 2.00639071 74.999708519811 74.999708519811 149.999417039622 -75.162117159698 -6.712926185863 -81.875043345561 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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24 22 29 22 42 24 25 25 26 25 27 28 29 28 30 30 37 31 32 31 33 32 34 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020619698 -1144.218126175389 -0.66952 -0.21855 -0.88807 -1.53825 -0.20608 -1.74433 -0.00675 -0.03876 -0.04552 1.95792 4.97663 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7036,-3.3767,-.7875;-2.2628,2.4822,1.9134;.3754,1.6388,-1.5401;.5563,-.6119,2.9254;1.0934,.2197,2.8146;.4343,3.7752,2.6432;-.352,3.4721,2.1333;1.0405,-1.1671,3.5442;.1341,3.8107,3.5562;-1.7089,2.8948,1.2439;-1.4043,2.153,.6764;1.1638,1.8841,-2.0688;1.338,1.0778,-2.5892;-.8408,.9393,-.4479;-.3054,.1801,-.1253;-1.5946,.5191,-.9262;.6147,-1.2849,.3096;1.5277,-1.2491,-.0563;.6832,-1.1615,1.2815;2.9887,1.5444,-.1217;2.3308,1.7511,-.8327;3.7317,2.1364,-.2743;-3.0565,-2.2959,.3313;-3.8977,-2.6792,.5977;-2.741,-1.7763,1.1031;-2.2091,-.6166,2.3277;-2.2111,.1461,1.7422;-1.2773,-.6902,2.6035;-2.8283,-.4037,-1.733;-3.0342,-1.0408,-1.0227;-2.2253,-.901,-2.3152;3.0438,-1.1247,-.9206;2.6253,-1.0311,-1.7968;3.2029,-.2024,-.6427;1.5532,-.6479,-3.2594;1.8852,-.7638,-4.1547;.6987,-1.1344,-3.2243;-.8334,-1.9331,-3.041;-.7782,-2.5411,-2.2589;-1.0652,-2.4903,-3.791;2.0108,1.5553,2.5185;2.3373,1.5428,1.5991;-1.5904,-3.2051,-.4247;1.4507,2.3611,2.575;-.1514,-2.7085,-.324; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1457.9078683165 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 3.087e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7036,-3.3767,-.7875;-2.2628,2.4822,1.9134;.3754,1.6388,-1.5401;.5563,-.6119,2.9254;1.0934,.2197,2.8146;.4343,3.7752,2.6432;-.352,3.4721,2.1333;1.0405,-1.1671,3.5442;.1341,3.8107,3.5562;-1.7089,2.8948,1.2439;-1.4043,2.153,.6764;1.1638,1.8841,-2.0688;1.338,1.0778,-2.5892;-.8408,.9393,-.4479;-.3054,.1801,-.1253;-1.5946,.5191,-.9262;.6147,-1.2849,.3096;1.5277,-1.2491,-.0563;.6832,-1.1615,1.2815;2.9887,1.5444,-.1217;2.3308,1.7511,-.8327;3.7317,2.1364,-.2743;-3.0565,-2.2959,.3313;-3.8977,-2.6792,.5977;-2.741,-1.7763,1.1031;-2.2091,-.6166,2.3277;-2.2111,.1461,1.7422;-1.2773,-.6902,2.6035;-2.8283,-.4037,-1.733;-3.0342,-1.0408,-1.0227;-2.2253,-.901,-2.3152;3.0438,-1.1247,-.9206;2.6253,-1.0311,-1.7968;3.2029,-.2024,-.6427;1.5532,-.6479,-3.2594;1.8852,-.7638,-4.1547;.6987,-1.1344,-3.2243;-.8334,-1.9331,-3.041;-.7782,-2.5411,-2.2589;-1.0652,-2.4903,-3.791;2.0108,1.5553,2.5185;2.3373,1.5428,1.5991;-1.5904,-3.2051,-.4247;1.4507,2.3611,2.575;-.1514,-2.7085,-.324; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3214 GEPOL Volume 1719.0547 GEPOL Surface-area 1327.6987 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34204785 1457.90786832 -2602.24991617 -4486.00004392 1883.75012775 -0.10618257 -2281.42928588 1137.08723803 2.00638017 74.999709436551 74.999709436551 149.999418873102 -75.163501210068 -6.712989425044 -81.876490635112 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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22 24 22 29 22 42 24 25 25 26 25 27 28 29 28 30 30 37 31 32 31 33 32 34 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020615447 -1144.218150104145 -0.67086 -0.21609 -0.88695 -1.53674 -0.19992 -1.73666 0.00109 -0.03416 -0.03307 1.95032 4.95732 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7053,-3.3734,-.7925;-2.2965,2.4868,1.9151;.3778,1.6309,-1.545;.5549,-.6099,2.9178;1.092,.2222,2.8083;.4124,3.7625,2.6477;-.3756,3.4668,2.1377;1.0298,-1.1612,3.5468;.1147,3.7972,3.563;-1.7377,2.8971,1.2478;-1.4242,2.1554,.6848;1.1648,1.8737,-2.0757;1.3406,1.0673,-2.5946;-.836,.9394,-.4425;-.3011,.1805,-.1226;-1.5889,.5219,-.923;.627,-1.2934,.3047;1.54,-1.2566,-.0604;.694,-1.168,1.2763;2.9902,1.5397,-.1261;2.3334,1.7439,-.8385;3.7327,2.1318,-.2805;-3.0438,-2.27,.3344;-3.8847,-2.6509,.6043;-2.7215,-1.7542,1.1074;-2.1962,-.6288,2.3419;-2.2179,.1588,1.7934;-1.2636,-.6929,2.6156;-2.8282,-.3916,-1.7361;-3.0309,-1.0257,-1.0221;-2.226,-.8902,-2.3175;3.0563,-1.1306,-.9275;2.636,-1.0401,-1.8029;3.2121,-.208,-.6501;1.5639,-.6614,-3.2665;1.8973,-.7836,-4.1607;.7076,-1.1436,-3.23;-.8347,-1.9272,-3.0436;-.7863,-2.5357,-2.2617;-1.0719,-2.4822,-3.7934;2.0067,1.5558,2.5154;2.3336,1.5437,1.5963;-1.59,-3.1975,-.4274;1.4407,2.3579,2.5723;-.1484,-2.7094,-.3292; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1457.6753532018 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 3.069e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7053,-3.3734,-.7925;-2.2965,2.4868,1.9151;.3778,1.6309,-1.545;.5549,-.6099,2.9178;1.092,.2222,2.8083;.4124,3.7625,2.6477;-.3756,3.4668,2.1377;1.0298,-1.1612,3.5468;.1147,3.7972,3.563;-1.7377,2.8971,1.2478;-1.4242,2.1554,.6848;1.1648,1.8737,-2.0757;1.3406,1.0673,-2.5946;-.836,.9394,-.4425;-.3011,.1805,-.1226;-1.5889,.5219,-.923;.627,-1.2934,.3047;1.54,-1.2566,-.0604;.694,-1.168,1.2763;2.9902,1.5397,-.1261;2.3334,1.7439,-.8385;3.7327,2.1318,-.2805;-3.0438,-2.27,.3344;-3.8847,-2.6509,.6043;-2.7215,-1.7542,1.1074;-2.1962,-.6288,2.3419;-2.2179,.1588,1.7934;-1.2636,-.6929,2.6156;-2.8282,-.3916,-1.7361;-3.0309,-1.0257,-1.0221;-2.226,-.8902,-2.3175;3.0563,-1.1306,-.9275;2.636,-1.0401,-1.8029;3.2121,-.208,-.6501;1.5639,-.6614,-3.2665;1.8973,-.7836,-4.1607;.7076,-1.1436,-3.23;-.8347,-1.9272,-3.0436;-.7863,-2.5357,-2.2617;-1.0719,-2.4822,-3.7934;2.0067,1.5558,2.5154;2.3336,1.5437,1.5963;-1.59,-3.1975,-.4274;1.4407,2.3579,2.5723;-.1484,-2.7094,-.3292; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3213 GEPOL Volume 1718.6540 GEPOL Surface-area 1327.2813 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34197632 1457.67535320 -2602.01732952 -4485.58097730 1883.56364778 -0.10628848 -2281.43666291 1137.09468659 2.00637351 74.999708883541 74.999708883541 149.999417767081 -75.164860199655 -6.713045799558 -81.877905999212 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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1.6084 0.8196 0.8179 1.6067 0.8162 0.8191 1.6839 0.7658 0.8000 1.6892 0.8085 0.7645 1.5856 0.8163 0.8143 0.8221 0.8124 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1853 0.7057 0.6697 0.7668 0.6773 0.1399 0.6117 0.7638 0.1493 0.1134 0.1864 0.6550 0.7764 0.1609 0.1582 0.6599 0.1378 0.6990 0.1794 0.1176 0.6580 0.6441 0.1492 0.1727 0.6436 0.6487 0.1443 0.1745 0.6275 0.7652 0.1273 0.1237 0.7638 0.6497 0.1261 0.1086 0.1517 0.7561 0.6891 0.6920 0.6993 0.1184 0.6972 0.6919 0.1184 0.7640 0.6483 0.1482 0.6193 0.7631 0.6911 0.6612 0 38 0 42 0 44 1 9 2 11 2 13 3 4 3 7 3 18 3 27 4 40 5 6 5 8 5 43 6 9 9 10 10 13 11 12 11 20 12 34 13 14 13 15 14 16 15 28 16 17 16 18 16 44 17 31 19 20 19 21 19 33 19 41 22 23 22 24 22 29 22 42 24 25 25 26 25 27 28 29 28 30 30 37 31 32 31 33 32 34 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020592898 -1144.218189087998 -0.69400 -0.20571 -0.89971 -1.49677 -0.17717 -1.67395 0.05276 -0.01109 0.04168 1.90087 4.83163 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7065,-3.3735,-.7924;-2.2989,2.4865,1.9132;.3784,1.6309,-1.5445;.5563,-.6111,2.9179;1.0925,.2217,2.8087;.4121,3.7633,2.6481;-.3756,3.4656,2.1383;1.0323,-1.1613,3.5471;.1135,3.7954,3.5625;-1.7375,2.8959,1.2476;-1.4248,2.1534,.6859;1.1654,1.8732,-2.0759;1.3408,1.0666,-2.5947;-.8354,.9407,-.4428;-.3004,.1816,-.123;-1.5883,.5235,-.9241;.6268,-1.2932,.304;1.54,-1.2569,-.0608;.6935,-1.1683,1.2756;2.9906,1.5394,-.1262;2.3336,1.7433,-.8384;3.7331,2.1317,-.2801;-3.0438,-2.2696,.335;-3.885,-2.6506,.6041;-2.7226,-1.7537,1.1083;-2.1968,-.6273,2.3445;-2.2206,.1592,1.7929;-1.262,-.6923,2.6128;-2.8272,-.3913,-1.7347;-3.0293,-1.0256,-1.0205;-2.2257,-.8896,-2.3171;3.0566,-1.1308,-.9275;2.6365,-1.0407,-1.8031;3.2128,-.2083,-.65;1.5636,-.662,-3.2656;1.8963,-.7829,-4.1601;.7062,-1.1426,-3.2297;-.8352,-1.9272,-3.0439;-.783,-2.5358,-2.2621;-1.0721,-2.483,-3.7932;2.0053,1.5565,2.5148;2.3328,1.5436,1.5959;-1.5907,-3.1958,-.4266;1.4394,2.3584,2.5711;-.148,-2.7097,-.3305; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1457.6809459781 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 3.070e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7065,-3.3735,-.7924;-2.2989,2.4865,1.9132;.3784,1.6309,-1.5445;.5563,-.6111,2.9179;1.0925,.2217,2.8087;.4121,3.7633,2.6481;-.3756,3.4656,2.1383;1.0323,-1.1613,3.5471;.1135,3.7954,3.5625;-1.7375,2.8959,1.2476;-1.4248,2.1534,.6859;1.1654,1.8732,-2.0759;1.3408,1.0666,-2.5947;-.8354,.9407,-.4428;-.3004,.1816,-.123;-1.5883,.5235,-.9241;.6268,-1.2932,.304;1.54,-1.2569,-.0608;.6935,-1.1683,1.2756;2.9906,1.5394,-.1262;2.3336,1.7433,-.8384;3.7331,2.1317,-.2801;-3.0438,-2.2696,.335;-3.885,-2.6506,.6041;-2.7226,-1.7537,1.1083;-2.1968,-.6273,2.3445;-2.2206,.1592,1.7929;-1.262,-.6923,2.6128;-2.8272,-.3913,-1.7347;-3.0293,-1.0256,-1.0205;-2.2257,-.8896,-2.3171;3.0566,-1.1308,-.9275;2.6365,-1.0407,-1.8031;3.2128,-.2083,-.65;1.5636,-.662,-3.2656;1.8963,-.7829,-4.1601;.7062,-1.1426,-3.2297;-.8352,-1.9272,-3.0439;-.783,-2.5358,-2.2621;-1.0721,-2.483,-3.7932;2.0053,1.5565,2.5148;2.3328,1.5436,1.5959;-1.5907,-3.1958,-.4266;1.4394,2.3584,2.5711;-.148,-2.7097,-.3305; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3213 GEPOL Volume 1718.6059 GEPOL Surface-area 1327.2692 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34195555 1457.68094598 -2602.02290153 -4485.58419409 1883.56129256 -0.10636911 -2281.43322781 1137.09127226 2.00637652 74.999705550239 74.999705550239 149.999411100478 -75.164581949872 -6.713031476167 -81.877613426038 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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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 1.0000 -0.9434 0.4627 0.4557 -0.9076 0.4738 -0.9177 0.4614 0.4678 0.4569 -0.9179 0.4712 -0.9438 0.4511 -0.9340 0.4595 0.4598 -0.9388 0.4567 0.4682 -0.8993 0.4652 0.4668 -0.8969 0.4684 0.4682 -0.9107 0.4533 0.4664 -0.9371 0.4516 0.4509 -0.9389 0.4529 0.4514 -0.8979 0.4680 0.4724 -0.8983 0.4675 0.4695 -0.9557 0.4544 0.4530 0.4544 0.4591 1.6065 0.7725 0.8158 1.6770 0.8031 1.6222 0.8139 0.7661 0.7752 1.6279 0.8018 1.6030 0.8188 1.6580 0.8164 0.8179 1.6477 0.8214 0.8045 1.6835 0.8112 0.7667 1.6852 0.7656 0.8048 1.6349 0.7930 0.8040 1.6084 0.8196 0.8179 1.6067 0.8162 0.8191 1.6840 0.7658 0.8000 1.6893 0.8085 0.7645 1.5855 0.8163 0.8143 0.8221 0.8123 1.6065 0.7725 0.8158 1.6770 0.8031 1.6222 0.8139 0.7661 0.7752 1.6279 0.8018 1.6030 0.8188 1.6580 0.8164 0.8179 1.6477 0.8214 0.8045 1.6835 0.8112 0.7667 1.6852 0.7656 0.8048 1.6349 0.7930 0.8040 1.6084 0.8196 0.8179 1.6067 0.8162 0.8191 1.6840 0.7658 0.8000 1.6893 0.8085 0.7645 1.5855 0.8163 0.8143 0.8221 0.8123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1853 0.7056 0.6697 0.7668 0.6772 0.1400 0.6117 0.7637 0.1492 0.1135 0.1864 0.6550 0.7764 0.1609 0.1581 0.6599 0.1379 0.6990 0.1794 0.1177 0.6580 0.6439 0.1492 0.1728 0.6436 0.6488 0.1443 0.1745 0.6275 0.7652 0.1272 0.1237 0.7638 0.6498 0.1262 0.1087 0.1517 0.7561 0.6889 0.6919 0.6993 0.1184 0.6971 0.6919 0.1184 0.7640 0.6483 0.1483 0.6194 0.7631 0.6911 0.6611 0 38 0 42 0 44 1 9 2 11 2 13 3 4 3 7 3 18 3 27 4 40 5 6 5 8 5 43 6 9 9 10 10 13 11 12 11 20 12 34 13 14 13 15 14 16 15 28 16 17 16 18 16 44 17 31 19 20 19 21 19 33 19 41 22 23 22 24 22 29 22 42 24 25 25 26 25 27 28 29 28 30 30 37 31 32 31 33 32 34 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020594646 -1144.218151050559 -0.69384 -0.20681 -0.90065 -1.49953 -0.17858 -1.67811 0.04324 -0.01194 0.03130 1.90478 4.84157 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7093,-3.3726,-.7936;-2.3099,2.4881,1.9103;.3802,1.6284,-1.5453;.5592,-.6139,2.9159;1.0948,.2195,2.8073;.4059,3.7597,2.6491;-.385,3.4636,2.1421;1.0332,-1.1607,3.5498;.1085,3.7912,3.5628;-1.7455,2.8952,1.2462;-1.43,2.1505,.69;1.167,1.8706,-2.078;1.3424,1.0638,-2.5965;-.8329,.9438,-.442;-.2981,.1839,-.1226;-1.5864,.5274,-.9237;.6298,-1.2949,.3013;1.5431,-1.2583,-.0634;.6964,-1.1706,1.2728;2.992,1.5377,-.1276;2.3346,1.7408,-.8397;3.7344,2.1303,-.2811;-3.0423,-2.2635,.3352;-3.8836,-2.643,.6069;-2.7168,-1.7498,1.1083;-2.1943,-.6306,2.3496;-2.2262,.1643,1.8062;-1.2568,-.6896,2.6152;-2.8245,-.3874,-1.7328;-3.026,-1.0211,-1.0175;-2.2236,-.8863,-2.3156;3.0607,-1.1328,-.9299;2.6395,-1.0431,-1.8051;3.2158,-.2104,-.6512;1.5648,-.6643,-3.266;1.898,-.7882,-4.1597;.7074,-1.1451,-3.2292;-.835,-1.926,-3.0455;-.783,-2.535,-2.2638;-1.0742,-2.4815,-3.7943;2.0019,1.5574,2.5122;2.3293,1.5452,1.5933;-1.5923,-3.1921,-.4256;1.4332,2.3571,2.5689;-.1475,-2.7104,-.3326; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1457.6420803659 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 3.066e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7093,-3.3726,-.7936;-2.3099,2.4881,1.9103;.3802,1.6284,-1.5453;.5592,-.6139,2.9159;1.0948,.2195,2.8073;.4059,3.7597,2.6491;-.385,3.4636,2.1421;1.0332,-1.1607,3.5498;.1085,3.7912,3.5628;-1.7455,2.8952,1.2462;-1.43,2.1505,.69;1.167,1.8706,-2.078;1.3424,1.0638,-2.5965;-.8329,.9438,-.442;-.2981,.1839,-.1226;-1.5864,.5274,-.9237;.6298,-1.2949,.3013;1.5431,-1.2583,-.0634;.6964,-1.1706,1.2728;2.992,1.5377,-.1276;2.3346,1.7408,-.8397;3.7344,2.1303,-.2811;-3.0423,-2.2635,.3352;-3.8836,-2.643,.6069;-2.7168,-1.7498,1.1083;-2.1943,-.6306,2.3496;-2.2262,.1643,1.8062;-1.2568,-.6896,2.6152;-2.8245,-.3874,-1.7328;-3.026,-1.0211,-1.0175;-2.2236,-.8863,-2.3156;3.0607,-1.1328,-.9299;2.6395,-1.0431,-1.8051;3.2158,-.2104,-.6512;1.5648,-.6643,-3.266;1.898,-.7882,-4.1597;.7074,-1.1451,-3.2292;-.835,-1.926,-3.0455;-.783,-2.535,-2.2638;-1.0742,-2.4815,-3.7943;2.0019,1.5574,2.5122;2.3293,1.5452,1.5933;-1.5923,-3.1921,-.4256;1.4332,2.3571,2.5689;-.1475,-2.7104,-.3326; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3214 GEPOL Volume 1718.4889 GEPOL Surface-area 1327.0351 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34204857 1457.64208037 -2601.98412894 -4485.51842430 1883.53429536 -0.10660383 -2281.42340094 1137.08135237 2.00638538 74.999697959499 74.999697959499 149.999395918998 -75.163209276410 -6.712994851932 -81.876204128342 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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1.6083 0.8195 0.8179 1.6066 0.8162 0.8192 1.6840 0.7658 0.8000 1.6894 0.8085 0.7645 1.5853 0.8163 0.8144 0.8220 0.8123 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1853 0.7054 0.6697 0.7668 0.6767 0.1405 0.6115 0.7637 0.1489 0.1143 0.1865 0.6552 0.7765 0.1611 0.1580 0.6599 0.1378 0.6989 0.1795 0.1178 0.6587 0.6435 0.1486 0.1731 0.6438 0.6491 0.1443 0.1744 0.6275 0.7652 0.1272 0.1237 0.7637 0.6492 0.1267 0.1090 0.1523 0.7564 0.6881 0.6913 0.6994 0.1182 0.6971 0.6920 0.1185 0.7641 0.6480 0.1485 0.6193 0.7631 0.6910 0.6608 0 38 0 42 0 44 1 9 2 11 2 13 3 4 3 7 3 18 3 27 4 40 5 6 5 8 5 43 6 9 9 10 10 13 11 12 11 20 12 34 13 14 13 15 14 16 15 28 16 17 16 18 16 44 17 31 19 20 19 21 19 33 19 41 22 23 22 24 22 29 22 42 24 25 25 26 25 27 28 29 28 30 30 37 31 32 31 33 32 34 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020591496 -1144.218225056028 -0.70243 -0.20998 -0.91242 -1.48822 -0.17743 -1.66566 0.06564 -0.00720 0.05844 1.90009 4.82964 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7099,-3.372,-.7938;-2.315,2.4901,1.9096;.381,1.6276,-1.5455;.5595,-.6147,2.9148;1.0943,.2193,2.8061;.4023,3.7582,2.6498;-.3875,3.462,2.1416;1.033,-1.1603,3.5502;.1042,3.7881,3.5636;-1.7491,2.8959,1.2459;-1.4331,2.1504,.6909;1.1676,1.8693,-2.0787;1.3426,1.0621,-2.5968;-.8316,.9445,-.441;-.2972,.1846,-.1219;-1.5848,.528,-.9233;.6314,-1.2954,.3004;1.5445,-1.2594,-.0645;.6984,-1.1719,1.2719;2.9925,1.537,-.1281;2.3358,1.7398,-.8409;3.7349,2.1297,-.2812;-3.0408,-2.26,.3367;-3.8823,-2.6399,.6072;-2.7165,-1.7467,1.1107;-2.1928,-.6298,2.3536;-2.2251,.1633,1.8097;-1.2546,-.6914,2.6152;-2.8233,-.3857,-1.732;-3.0251,-1.0195,-1.0169;-2.223,-.8847,-2.3152;3.0624,-1.1337,-.9307;2.6408,-1.0441,-1.8057;3.2172,-.2111,-.6524;1.5657,-.6664,-3.2661;1.8994,-.7902,-4.1597;.7064,-1.1441,-3.2309;-.8353,-1.9256,-3.0457;-.7831,-2.5347,-2.2641;-1.0749,-2.481,-3.7945;2.0006,1.5574,2.5112;2.3285,1.5456,1.5925;-1.593,-3.19,-.4267;1.4316,2.3571,2.568;-.1477,-2.7103,-.3327; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1457.6557711266 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 3.066e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7099,-3.372,-.7938;-2.315,2.4901,1.9096;.381,1.6276,-1.5455;.5595,-.6147,2.9148;1.0943,.2193,2.8061;.4023,3.7582,2.6498;-.3875,3.462,2.1416;1.033,-1.1603,3.5502;.1042,3.7881,3.5636;-1.7491,2.8959,1.2459;-1.4331,2.1504,.6909;1.1676,1.8693,-2.0787;1.3426,1.0621,-2.5968;-.8316,.9445,-.441;-.2972,.1846,-.1219;-1.5848,.528,-.9233;.6314,-1.2954,.3004;1.5445,-1.2594,-.0645;.6984,-1.1719,1.2719;2.9925,1.537,-.1281;2.3358,1.7398,-.8409;3.7349,2.1297,-.2812;-3.0408,-2.26,.3367;-3.8823,-2.6399,.6072;-2.7165,-1.7467,1.1107;-2.1928,-.6298,2.3536;-2.2251,.1633,1.8097;-1.2546,-.6914,2.6152;-2.8233,-.3857,-1.732;-3.0251,-1.0195,-1.0169;-2.223,-.8847,-2.3152;3.0624,-1.1337,-.9307;2.6408,-1.0441,-1.8057;3.2172,-.2111,-.6524;1.5657,-.6664,-3.2661;1.8994,-.7902,-4.1597;.7064,-1.1441,-3.2309;-.8353,-1.9256,-3.0457;-.7831,-2.5347,-2.2641;-1.0749,-2.481,-3.7945;2.0006,1.5574,2.5112;2.3285,1.5456,1.5925;-1.593,-3.19,-.4267;1.4316,2.3571,2.568;-.1477,-2.7103,-.3327; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3215 GEPOL Volume 1718.4419 GEPOL Surface-area 1327.1052 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34205419 1457.65577113 -2601.99782532 -4485.54829334 1883.55046803 -0.10662984 -2281.42834453 1137.08629034 2.00638101 74.999695682512 74.999695682512 149.999391365025 -75.163691095338 -6.713027023067 -81.876718118405 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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1.6084 0.8194 0.8179 1.6065 0.8161 0.8192 1.6840 0.7658 0.8000 1.6894 0.8085 0.7644 1.5853 0.8163 0.8144 0.8219 0.8123 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1852 0.7054 0.6697 0.7669 0.6766 0.1406 0.6114 0.7636 0.1488 0.1147 0.1866 0.6553 0.7764 0.1611 0.1581 0.6600 0.1376 0.6989 0.1796 0.1178 0.6590 0.6434 0.1484 0.1732 0.6439 0.6492 0.1443 0.1743 0.6275 0.7653 0.1271 0.1237 0.7637 0.6491 0.1267 0.1090 0.1524 0.7564 0.6877 0.6911 0.6995 0.1182 0.6970 0.6921 0.1185 0.7641 0.6480 0.1485 0.6194 0.7631 0.6910 0.6608 0 38 0 42 0 44 1 9 2 11 2 13 3 4 3 7 3 18 3 27 4 40 5 6 5 8 5 43 6 9 9 10 10 13 11 12 11 20 12 34 13 14 13 15 14 16 15 28 16 17 16 18 16 44 17 31 19 20 19 21 19 33 19 41 22 23 22 24 22 29 22 42 24 25 25 26 25 27 28 29 28 30 30 37 31 32 31 33 32 34 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020590933 -1144.218234328155 -0.70631 -0.21016 -0.91648 -1.48962 -0.17668 -1.66630 0.05927 -0.00635 0.05293 1.90244 4.83562 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7099,-3.372,-.7938;-2.315,2.4901,1.9096;.381,1.6276,-1.5455;.5595,-.6147,2.9148;1.0943,.2193,2.8061;.4023,3.7582,2.6498;-.3875,3.462,2.1416;1.033,-1.1603,3.5502;.1042,3.7881,3.5636;-1.7491,2.8959,1.2459;-1.4331,2.1504,.6909;1.1676,1.8693,-2.0787;1.3426,1.0621,-2.5968;-.8316,.9445,-.441;-.2972,.1846,-.1219;-1.5848,.528,-.9233;.6314,-1.2954,.3004;1.5445,-1.2594,-.0645;.6984,-1.1719,1.2719;2.9925,1.537,-.1281;2.3358,1.7398,-.8409;3.7349,2.1297,-.2812;-3.0408,-2.26,.3367;-3.8823,-2.6399,.6072;-2.7165,-1.7467,1.1107;-2.1928,-.6298,2.3536;-2.2251,.1633,1.8097;-1.2546,-.6914,2.6152;-2.8233,-.3857,-1.732;-3.0251,-1.0195,-1.0169;-2.223,-.8847,-2.3152;3.0624,-1.1337,-.9307;2.6408,-1.0441,-1.8057;3.2172,-.2111,-.6524;1.5657,-.6664,-3.2661;1.8994,-.7902,-4.1597;.7064,-1.1441,-3.2309;-.8353,-1.9256,-3.0457;-.7831,-2.5347,-2.2641;-1.0749,-2.481,-3.7945;2.0006,1.5574,2.5112;2.3285,1.5456,1.5925;-1.593,-3.19,-.4267;1.4316,2.3571,2.568;-.1477,-2.7103,-.3327; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1457.6557711266 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 3.066e-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 0.015 sec Total time needed 0.032 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:-.7099,-3.372,-.7938;-2.315,2.4901,1.9096;.381,1.6276,-1.5455;.5595,-.6147,2.9148;1.0943,.2193,2.8061;.4023,3.7582,2.6498;-.3875,3.462,2.1416;1.033,-1.1603,3.5502;.1042,3.7881,3.5636;-1.7491,2.8959,1.2459;-1.4331,2.1504,.6909;1.1676,1.8693,-2.0787;1.3426,1.0621,-2.5968;-.8316,.9445,-.441;-.2972,.1846,-.1219;-1.5848,.528,-.9233;.6314,-1.2954,.3004;1.5445,-1.2594,-.0645;.6984,-1.1719,1.2719;2.9925,1.537,-.1281;2.3358,1.7398,-.8409;3.7349,2.1297,-.2812;-3.0408,-2.26,.3367;-3.8823,-2.6399,.6072;-2.7165,-1.7467,1.1107;-2.1928,-.6298,2.3536;-2.2251,.1633,1.8097;-1.2546,-.6914,2.6152;-2.8233,-.3857,-1.732;-3.0251,-1.0195,-1.0169;-2.223,-.8847,-2.3152;3.0624,-1.1337,-.9307;2.6408,-1.0441,-1.8057;3.2172,-.2111,-.6524;1.5657,-.6664,-3.2661;1.8994,-.7902,-4.1597;.7064,-1.1441,-3.2309;-.8353,-1.9256,-3.0457;-.7831,-2.5347,-2.2641;-1.0749,-2.481,-3.7945;2.0006,1.5574,2.5112;2.3285,1.5456,1.5925;-1.593,-3.19,-.4267;1.4316,2.3571,2.568;-.1477,-2.7103,-.3327; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 3215 GEPOL Volume 1718.4419 GEPOL Surface-area 1327.1052 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34204183 1457.65577113 -2601.99781296 -4485.54757278 1883.54975982 -0.10662962 -2281.42755747 1137.08551564 2.00638169 74.999695681563 74.999695681563 149.999391363127 -75.163668622246 -6.713026310969 -81.876694933215 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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