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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.0839,.029,-1.2308;.1897,4.0861,1.2122;-4.2286,-.0112,-1.6775;-.2823,-2.5652,-.7763;.7011,-2.5515,-.6998;-3.7506,1.227,1.8293;-3.8887,.2838,1.5972;-.4924,-3.167,-1.4974;-3.745,1.2414,2.7919;.656,3.2493,1.3056;-.0475,2.5667,1.2604;-3.664,-.7857,-1.5902;-2.7506,-.4271,-1.5826;2.3418,-2.2351,-.4584;2.9469,-2.9838,-.4336;2.2596,.3332,1.2195;-.1731,-.6092,2.5085;-.6035,.1761,1.9836;-.6779,-1.468,2.1895;2.9679,-.5326,-2.3851;3.4811,.1381,-1.8658;3.5564,-.8318,-3.086;2.2345,-.5306,1.6482;2.3276,-1.176,.9098;.7971,-.6444,2.1874;4.1627,1.3212,-.8737;4.1852,.9295,.0054;3.4134,1.9565,-.8463;-3.8395,-1.3894,1.0224;-3.8159,-1.2271,.0454;-4.6447,-1.8918,1.1849;-1.4521,-2.5941,1.6695;-2.3416,-2.2211,1.4775;-1.0494,-2.727,.7823;1.978,2.9406,-.9831;2.179,3.8262,-1.3022;1.4938,3.0667,-.1267;-1.1718,1.2375,1.1284;-1.148,.8279,.2212;-2.1298,1.3203,1.3757;.7515,1.2066,-2.7809;1.1028,1.8948,-2.1819;-.7442,-.879,-1.0794;1.4653,.5446,-2.7967;-.4371,.4626,-1.8445;2.6251,-1.6706,-1.2228; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1468.9828444721 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.406e-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 0.021 sec Total time needed 0.038 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.0839,.029,-1.2308;.1897,4.0861,1.2122;-4.2286,-.0112,-1.6775;-.2823,-2.5652,-.7763;.7011,-2.5515,-.6998;-3.7506,1.227,1.8293;-3.8887,.2838,1.5972;-.4924,-3.167,-1.4974;-3.745,1.2414,2.7919;.656,3.2493,1.3056;-.0475,2.5667,1.2604;-3.664,-.7857,-1.5902;-2.7506,-.4271,-1.5826;2.3418,-2.2351,-.4584;2.9469,-2.9838,-.4336;2.2596,.3332,1.2195;-.1731,-.6092,2.5085;-.6035,.1761,1.9836;-.6779,-1.468,2.1895;2.9679,-.5326,-2.3851;3.4811,.1381,-1.8658;3.5564,-.8318,-3.086;2.2345,-.5306,1.6482;2.3276,-1.176,.9098;.7971,-.6444,2.1874;4.1627,1.3212,-.8737;4.1852,.9295,.0054;3.4134,1.9565,-.8463;-3.8395,-1.3894,1.0224;-3.8159,-1.2271,.0454;-4.6447,-1.8918,1.1849;-1.4521,-2.5941,1.6695;-2.3416,-2.2211,1.4775;-1.0494,-2.727,.7823;1.978,2.9406,-.9831;2.179,3.8262,-1.3022;1.4938,3.0667,-.1267;-1.1718,1.2375,1.1284;-1.148,.8279,.2212;-2.1298,1.3203,1.3757;.7515,1.2066,-2.7809;1.1028,1.8948,-2.1819;-.7442,-.879,-1.0794;1.4653,.5446,-2.7967;-.4371,.4626,-1.8445;2.6251,-1.6706,-1.2228; 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 3274 GEPOL Volume 1713.6098 GEPOL Surface-area 1332.5076 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.80084937 1468.98284447 -2613.78369384 -4487.76720303 1873.98350918 -0.17143027 -2282.25572155 1137.45487218 2.00645826 74.999696630532 74.999696630532 149.999393261063 -75.203778398135 -6.722449123242 -81.926227521377 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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13 14 13 23 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 43 19 45 20 25 22 23 22 24 25 26 25 27 27 34 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 41 37 38 37 39 40 41 40 43 40 44 -0.020761935 -1144.676801101815 0.53911 0.18294 0.72206 -0.13232 -0.58530 -0.71762 -1.54929 0.82729 -0.72200 1.24805 3.17228 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.0848,.0295,-1.2322;.1933,4.0863,1.2176;-4.2296,-.0111,-1.6757;-.2827,-2.564,-.7779;.7002,-2.5502,-.6955;-3.7518,1.2265,1.8291;-3.8886,.2829,1.5981;-.4885,-3.168,-1.4983;-3.7422,1.2414,2.7917;.6559,3.2468,1.3052;-.0505,2.5678,1.2548;-3.6648,-.7857,-1.5904;-2.7514,-.4273,-1.5851;2.3416,-2.2336,-.4582;2.9465,-2.9825,-.4316;2.2642,.3335,1.2243;-.1735,-.6085,2.5084;-.6042,.1759,1.9823;-.6784,-1.4677,2.1907;2.9677,-.5321,-2.3854;3.4813,.1409,-1.8694;3.5559,-.8351,-3.085;2.2351,-.5315,1.65;2.3262,-1.175,.9098;.7969,-.6441,2.1878;4.1635,1.3213,-.8737;4.1855,.9266,.0038;3.4136,1.9559,-.8446;-3.8387,-1.3903,1.0222;-3.8172,-1.2266,.0454;-4.644,-1.892,1.1858;-1.451,-2.5944,1.6687;-2.3417,-2.2225,1.48;-1.0512,-2.7258,.7801;1.9789,2.9405,-.9831;2.1789,3.8261,-1.3029;1.4938,3.0669,-.1273;-1.1725,1.2371,1.1274;-1.1496,.827,.2203;-2.1303,1.3197,1.3759;.7516,1.2073,-2.7818;1.1028,1.8947,-2.1819;-.745,-.8786,-1.0818;1.4644,.5442,-2.7966;-.4375,.4641,-1.8447;2.6261,-1.6698,-1.2225; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1468.9477053168 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.406e-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 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.0848,.0295,-1.2322;.1933,4.0863,1.2176;-4.2296,-.0111,-1.6757;-.2827,-2.564,-.7779;.7002,-2.5502,-.6955;-3.7518,1.2265,1.8291;-3.8886,.2829,1.5981;-.4885,-3.168,-1.4983;-3.7422,1.2414,2.7917;.6559,3.2468,1.3052;-.0505,2.5678,1.2548;-3.6648,-.7857,-1.5904;-2.7514,-.4273,-1.5851;2.3416,-2.2336,-.4582;2.9465,-2.9825,-.4316;2.2642,.3335,1.2243;-.1735,-.6085,2.5084;-.6042,.1759,1.9823;-.6784,-1.4677,2.1907;2.9677,-.5321,-2.3854;3.4813,.1409,-1.8694;3.5559,-.8351,-3.085;2.2351,-.5315,1.65;2.3262,-1.175,.9098;.7969,-.6441,2.1878;4.1635,1.3213,-.8737;4.1855,.9266,.0038;3.4136,1.9559,-.8446;-3.8387,-1.3903,1.0222;-3.8172,-1.2266,.0454;-4.644,-1.892,1.1858;-1.451,-2.5944,1.6687;-2.3417,-2.2225,1.48;-1.0512,-2.7258,.7801;1.9789,2.9405,-.9831;2.1789,3.8261,-1.3029;1.4938,3.0669,-.1273;-1.1725,1.2371,1.1274;-1.1496,.827,.2203;-2.1303,1.3197,1.3759;.7516,1.2073,-2.7818;1.1028,1.8947,-2.1819;-.745,-.8786,-1.0818;1.4644,.5442,-2.7966;-.4375,.4641,-1.8447;2.6261,-1.6698,-1.2225; 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 3276 GEPOL Volume 1713.6907 GEPOL Surface-area 1332.4066 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.80083197 1468.94770532 -2613.74853729 -4487.70282602 1873.95428873 -0.17145313 -2282.25624768 1137.45541571 2.00645776 74.999694807872 74.999694807872 149.999389615744 -75.203821240856 -6.722445314254 -81.926266555111 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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13 14 13 23 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 43 19 45 20 25 22 23 22 24 25 26 25 27 27 34 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 41 37 38 37 39 40 41 40 43 40 44 -0.020758908 -1144.676790307728 0.54116 0.18291 0.72408 -0.13138 -0.58549 -0.71688 -1.53639 0.82768 -0.70871 1.24115 3.15476 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 45 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 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 2 239.99100000000004 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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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1468.9211196142 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.405e-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 0.027 sec Total time needed 0.044 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.0851,.0294,-1.2325;.1906,4.0855,1.2144;-4.2306,-.0113,-1.6759;-.2826,-2.5642,-.7771;.7005,-2.5487,-.6983;-3.751,1.2267,1.8295;-3.8891,.2835,1.5973;-.4897,-3.1672,-1.4981;-3.7425,1.2406,2.7921;.6559,3.248,1.3049;-.0484,2.5664,1.2596;-3.6654,-.7855,-1.5904;-2.7522,-.4264,-1.5844;2.3415,-2.2329,-.4576;2.9462,-2.982,-.4313;2.2633,.3334,1.2241;-.1737,-.6086,2.5083;-.6042,.1758,1.9822;-.6777,-1.4679,2.1896;2.9672,-.5322,-2.3857;3.4817,.1385,-1.8676;3.5554,-.8348,-3.0854;2.2354,-.5311,1.6509;2.3268,-1.1754,.9114;.7972,-.6436,2.1889;4.1636,1.3207,-.8741;4.1858,.9276,.0041;3.4144,1.9561,-.846;-3.8389,-1.3897,1.0224;-3.8161,-1.2274,.0454;-4.6441,-1.892,1.1855;-1.4514,-2.5945,1.6692;-2.3414,-2.2223,1.4781;-1.0496,-2.727,.7817;1.9789,2.9401,-.9832;2.179,3.826,-1.3023;1.4948,3.0659,-.1267;-1.1721,1.2371,1.127;-1.1486,.8275,.2198;-2.1302,1.3196,1.3748;.7512,1.2075,-2.7818;1.1027,1.8953,-2.1825;-.7455,-.8787,-1.0815;1.4647,.5451,-2.7975;-.4378,.4634,-1.8454;2.6255,-1.6694,-1.2223; 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 3276 GEPOL Volume 1713.6603 GEPOL Surface-area 1332.5832 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.80086432 1468.92111961 -2613.72198393 -4487.64712653 1873.92514259 -0.17143323 -2282.25676355 1137.45589923 2.00645736 74.999696358345 74.999696358345 149.999392716690 -75.203807846668 -6.722435460548 -81.926243307215 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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13 14 13 23 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 43 19 45 20 25 22 23 22 24 25 26 25 27 27 34 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 41 37 38 37 39 40 41 40 43 40 44 -0.020758256 -1144.676828535491 0.54348 0.18308 0.72655 -0.13558 -0.58524 -0.72081 -1.54089 0.82728 -0.71361 1.24767 3.17133 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.0857,.0296,-1.2338;.1924,4.0853,1.2167;-4.2314,-.0107,-1.6756;-.2825,-2.5634,-.7776;.7006,-2.5483,-.6981;-3.7511,1.2261,1.8294;-3.8883,.2826,1.5983;-.489,-3.1669,-1.4984;-3.7426,1.2411,2.792;.6561,3.2466,1.3057;-.0493,2.5664,1.2568;-3.6667,-.7853,-1.5902;-2.7533,-.4269,-1.5845;2.3413,-2.232,-.4563;2.9461,-2.981,-.4302;2.2641,.334,1.2269;-.1737,-.6085,2.508;-.604,.176,1.9817;-.6776,-1.4678,2.1893;2.9671,-.5326,-2.3857;3.4813,.1385,-1.8681;3.5552,-.8354,-3.0854;2.236,-.531,1.6527;2.3281,-1.1745,.9124;.7971,-.6437,2.1885;4.1641,1.3204,-.8747;4.1864,.9265,.0032;3.4148,1.9557,-.8461;-3.8388,-1.3904,1.0226;-3.8161,-1.2276,.0457;-4.6442,-1.8923,1.1856;-1.451,-2.5948,1.6691;-2.3411,-2.2226,1.4783;-1.0494,-2.7266,.7813;1.9794,2.9398,-.9827;2.1795,3.8255,-1.3024;1.4945,3.0661,-.1267;-1.1726,1.2365,1.126;-1.1495,.827,.2188;-2.1305,1.3194,1.3742;.7513,1.208,-2.7822;1.1029,1.8955,-2.1827;-.7457,-.8783,-1.0827;1.4643,.5451,-2.7978;-.4386,.4639,-1.8465;2.6248,-1.6685,-1.2214; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1468.8914178123 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.406e-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 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.0857,.0296,-1.2338;.1924,4.0853,1.2167;-4.2314,-.0107,-1.6756;-.2825,-2.5634,-.7776;.7006,-2.5483,-.6981;-3.7511,1.2261,1.8294;-3.8883,.2826,1.5983;-.489,-3.1669,-1.4984;-3.7426,1.2411,2.792;.6561,3.2466,1.3057;-.0493,2.5664,1.2568;-3.6667,-.7853,-1.5902;-2.7533,-.4269,-1.5845;2.3413,-2.232,-.4563;2.9461,-2.981,-.4302;2.2641,.334,1.2269;-.1737,-.6085,2.508;-.604,.176,1.9817;-.6776,-1.4678,2.1893;2.9671,-.5326,-2.3857;3.4813,.1385,-1.8681;3.5552,-.8354,-3.0854;2.236,-.531,1.6527;2.3281,-1.1745,.9124;.7971,-.6437,2.1885;4.1641,1.3204,-.8747;4.1864,.9265,.0032;3.4148,1.9557,-.8461;-3.8388,-1.3904,1.0226;-3.8161,-1.2276,.0457;-4.6442,-1.8923,1.1856;-1.451,-2.5948,1.6691;-2.3411,-2.2226,1.4783;-1.0494,-2.7266,.7813;1.9794,2.9398,-.9827;2.1795,3.8255,-1.3024;1.4945,3.0661,-.1267;-1.1726,1.2365,1.126;-1.1495,.827,.2188;-2.1305,1.3194,1.3742;.7513,1.208,-2.7822;1.1029,1.8955,-2.1827;-.7457,-.8783,-1.0827;1.4643,.5451,-2.7978;-.4386,.4639,-1.8465;2.6248,-1.6685,-1.2214; 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 3275 GEPOL Volume 1713.7207 GEPOL Surface-area 1332.5991 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.80082145 1468.89141781 -2613.69223927 -4487.58716707 1873.89492780 -0.17147343 -2282.25587415 1137.45505269 2.00645807 74.999696056083 74.999696056083 149.999392112166 -75.203853099396 -6.722427203204 -81.926280302601 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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13 14 13 23 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 43 19 45 20 25 22 23 22 24 25 26 25 27 27 34 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 41 37 38 37 39 40 41 40 43 40 44 -0.020756910 -1144.676792754736 0.54488 0.18276 0.72764 -0.13140 -0.58495 -0.71635 -1.54175 0.82701 -0.71475 1.24639 3.16806 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.0873,.0303,-1.2367;.1931,4.0841,1.2187;-4.2345,-.011,-1.6738;-.2827,-2.5618,-.7794;.7001,-2.5462,-.6962;-3.7512,1.2255,1.8301;-3.889,.2823,1.5977;-.486,-3.1667,-1.4999;-3.7396,1.2388,2.7927;.6566,3.245,1.3054;-.0491,2.565,1.2578;-3.6689,-.7851,-1.59;-2.7559,-.4258,-1.5857;2.3406,-2.2291,-.454;2.945,-2.9783,-.4268;2.2685,.3352,1.2329;-.1742,-.6076,2.5073;-.6045,.1762,1.9797;-.6769,-1.4675,2.1888;2.9665,-.533,-2.386;3.4813,.1393,-1.8704;3.5543,-.8386,-3.0848;2.2371,-.5308,1.6566;2.3278,-1.173,.9152;.7973,-.6424,2.19;4.1654,1.3194,-.8755;4.1866,.9236,.0016;3.4161,1.9547,-.8465;-3.8382,-1.3912,1.0229;-3.8173,-1.2276,.0461;-4.6434,-1.8931,1.187;-1.4498,-2.5953,1.6683;-2.3404,-2.2235,1.4794;-1.0499,-2.7263,.7796;1.9805,2.939,-.9827;2.1797,3.825,-1.3019;1.496,3.0644,-.1264;-1.1733,1.236,1.1236;-1.1504,.8265,.2163;-2.1311,1.3186,1.3721;.7513,1.2091,-2.7836;1.1028,1.8958,-2.1831;-.7474,-.8777,-1.0861;1.4637,.5457,-2.7989;-.4397,.465,-1.8487;2.625,-1.6662,-1.2192; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1468.8248645084 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.405e-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 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.0873,.0303,-1.2367;.1931,4.0841,1.2187;-4.2345,-.011,-1.6738;-.2827,-2.5618,-.7794;.7001,-2.5462,-.6962;-3.7512,1.2255,1.8301;-3.889,.2823,1.5977;-.486,-3.1667,-1.4999;-3.7396,1.2388,2.7927;.6566,3.245,1.3054;-.0491,2.565,1.2578;-3.6689,-.7851,-1.59;-2.7559,-.4258,-1.5857;2.3406,-2.2291,-.454;2.945,-2.9783,-.4268;2.2685,.3352,1.2329;-.1742,-.6076,2.5073;-.6045,.1762,1.9797;-.6769,-1.4675,2.1888;2.9665,-.533,-2.386;3.4813,.1393,-1.8704;3.5543,-.8386,-3.0848;2.2371,-.5308,1.6566;2.3278,-1.173,.9152;.7973,-.6424,2.19;4.1654,1.3194,-.8755;4.1866,.9236,.0016;3.4161,1.9547,-.8465;-3.8382,-1.3912,1.0229;-3.8173,-1.2276,.0461;-4.6434,-1.8931,1.187;-1.4498,-2.5953,1.6683;-2.3404,-2.2235,1.4794;-1.0499,-2.7263,.7796;1.9805,2.939,-.9827;2.1797,3.825,-1.3019;1.496,3.0644,-.1264;-1.1733,1.236,1.1236;-1.1504,.8265,.2163;-2.1311,1.3186,1.3721;.7513,1.2091,-2.7836;1.1028,1.8958,-2.1831;-.7474,-.8777,-1.0861;1.4637,.5457,-2.7989;-.4397,.465,-1.8487;2.625,-1.6662,-1.2192; 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 3276 GEPOL Volume 1713.7764 GEPOL Surface-area 1332.7116 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.80083380 1468.82486451 -2613.62569831 -4487.45681612 1873.83111781 -0.17148468 -2282.25572957 1137.45489577 2.00645822 74.999696582449 74.999696582449 149.999393164898 -75.203718733223 -6.722398130799 -81.926116864023 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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13 14 13 23 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 43 19 45 20 25 22 23 22 24 25 26 25 27 27 34 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 41 37 38 37 39 40 41 40 43 40 44 -0.020753080 -1144.676819904376 0.54688 0.18286 0.72974 -0.13485 -0.58473 -0.71959 -1.53196 0.82762 -0.70434 1.24355 3.16086 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 45 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 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 2 239.99100000000004 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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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1468.8327257397 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.405e-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 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.088,.0304,-1.2375;.194,4.0834,1.219;-4.2353,-.0106,-1.6733;-.2827,-2.5617,-.7793;.7002,-2.5447,-.6977;-3.7511,1.2249,1.8296;-3.8882,.2811,1.599;-.4864,-3.166,-1.5002;-3.7401,1.24,2.7921;.6569,3.2442,1.306;-.049,2.5646,1.2566;-3.6698,-.7849,-1.5897;-2.7567,-.426,-1.5863;2.3404,-2.2278,-.4531;2.9446,-2.9773,-.4258;2.2686,.3358,1.2336;-.1741,-.6071,2.5072;-.6046,.1762,1.979;-.6773,-1.4671,2.1897;2.9659,-.533,-2.3862;3.4818,.1377,-1.8696;3.5537,-.8389,-3.0849;2.2378,-.5299,1.6579;2.3283,-1.1725,.9167;.7974,-.6422,2.1896;4.1654,1.3188,-.8759;4.1877,.9236,.0014;3.4161,1.9539,-.8463;-3.8383,-1.3916,1.0231;-3.8171,-1.2284,.0462;-4.6435,-1.8935,1.187;-1.4495,-2.5952,1.6683;-2.34,-2.224,1.4779;-1.0484,-2.727,.7803;1.9807,2.9386,-.9824;2.1802,3.8246,-1.3016;1.4961,3.0643,-.1262;-1.1732,1.2359,1.123;-1.1509,.8263,.2157;-2.1308,1.3184,1.3723;.751,1.2094,-2.7838;1.1028,1.8963,-2.1836;-.7479,-.8776,-1.0866;1.4637,.5462,-2.7995;-.4402,.4651,-1.8491;2.6244,-1.6659,-1.2191; 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 3272 GEPOL Volume 1713.8101 GEPOL Surface-area 1332.7333 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.80082634 1468.83272574 -2613.63355208 -4487.47375131 1873.84019922 -0.17148966 -2282.25609410 1137.45526776 2.00645789 74.999697052173 74.999697052173 149.999394104346 -75.203801833814 -6.722402208085 -81.926204041898 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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13 14 13 23 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 43 19 45 20 25 22 23 22 24 25 26 25 27 27 34 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 41 37 38 37 39 40 41 40 43 40 44 -0.020752698 -1144.676814319909 0.54904 0.18294 0.73198 -0.13602 -0.58433 -0.72035 -1.53374 0.82699 -0.70674 1.24667 3.16878 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 45 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 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 2 239.99100000000004 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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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1468.8158008535 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.404e-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 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.0892,.0308,-1.2393;.1953,4.0822,1.2201;-4.2372,-.0105,-1.6726;-.2828,-2.5606,-.7802;.7001,-2.5433,-.6978;-3.7508,1.2242,1.8299;-3.8881,.2806,1.5989;-.4857,-3.1653,-1.5009;-3.7395,1.2389,2.7924;.6576,3.2426,1.3066;-.0487,2.5636,1.2557;-3.6717,-.7847,-1.5893;-2.7586,-.4259,-1.5862;2.3399,-2.2258,-.4511;2.944,-2.9754,-.4239;2.2701,.3374,1.2377;-.1745,-.6069,2.5066;-.6047,.1763,1.978;-.676,-1.4672,2.1877;2.9654,-.5334,-2.3863;3.4814,.1374,-1.8702;3.553,-.84,-3.0848;2.2386,-.5288,1.6606;2.3295,-1.1704,.9184;.7979,-.6409,2.1914;4.1661,1.3175,-.8762;4.1876,.9218,.0009;3.4173,1.9532,-.8466;-3.8385,-1.3922,1.0235;-3.8167,-1.2295,.0466;-4.6437,-1.8942,1.1872;-1.449,-2.5957,1.6678;-2.3395,-2.2241,1.4779;-1.0482,-2.7269,.7797;1.9816,2.9378,-.9819;2.1809,3.8237,-1.3014;1.4964,3.0637,-.1261;-1.1734,1.2354,1.1216;-1.1509,.8262,.2141;-2.131,1.3179,1.3709;.7509,1.2101,-2.7845;1.1029,1.8965,-2.1839;-.7488,-.8769,-1.0881;1.4631,.5465,-2.8002;-.4414,.4656,-1.851;2.6232,-1.6646,-1.2179; 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 3274 GEPOL Volume 1713.8352 GEPOL Surface-area 1332.7840 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.80082476 1468.81580085 -2613.61662561 -4487.43729042 1873.82066481 -0.17151478 -2282.25638499 1137.45556023 2.00645763 74.999697900560 74.999697900560 149.999395801120 -75.203803780227 -6.722389590177 -81.926193370404 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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13 14 13 23 13 45 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 43 19 45 20 25 22 23 22 24 25 26 25 27 27 34 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 41 37 38 37 39 40 41 40 43 40 44 -0.020751696 -1144.676822141619 0.55194 0.18284 0.73478 -0.13421 -0.58385 -0.71806 -1.53518 0.82696 -0.70822 1.24783 3.17173 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.0892,.0308,-1.2393;.1953,4.0822,1.2201;-4.2372,-.0105,-1.6726;-.2828,-2.5606,-.7802;.7001,-2.5433,-.6978;-3.7508,1.2242,1.8299;-3.8881,.2806,1.5989;-.4857,-3.1653,-1.5009;-3.7395,1.2389,2.7924;.6576,3.2426,1.3066;-.0487,2.5636,1.2557;-3.6717,-.7847,-1.5893;-2.7586,-.4259,-1.5862;2.3399,-2.2258,-.4511;2.944,-2.9754,-.4239;2.2701,.3374,1.2377;-.1745,-.6069,2.5066;-.6047,.1763,1.978;-.676,-1.4672,2.1877;2.9654,-.5334,-2.3863;3.4814,.1374,-1.8702;3.553,-.84,-3.0848;2.2386,-.5288,1.6606;2.3295,-1.1704,.9184;.7979,-.6409,2.1914;4.1661,1.3175,-.8762;4.1876,.9218,.0009;3.4173,1.9532,-.8466;-3.8385,-1.3922,1.0235;-3.8167,-1.2295,.0466;-4.6437,-1.8942,1.1872;-1.449,-2.5957,1.6678;-2.3395,-2.2241,1.4779;-1.0482,-2.7269,.7797;1.9816,2.9378,-.9819;2.1809,3.8237,-1.3014;1.4964,3.0637,-.1261;-1.1734,1.2354,1.1216;-1.1509,.8262,.2141;-2.131,1.3179,1.3709;.7509,1.2101,-2.7845;1.1029,1.8965,-2.1839;-.7488,-.8769,-1.0881;1.4631,.5465,-2.8002;-.4414,.4656,-1.851;2.6232,-1.6646,-1.2179; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1468.8158008535 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.404e-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 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" 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:-1.0892,.0308,-1.2393;.1953,4.0822,1.2201;-4.2372,-.0105,-1.6726;-.2828,-2.5606,-.7802;.7001,-2.5433,-.6978;-3.7508,1.2242,1.8299;-3.8881,.2806,1.5989;-.4857,-3.1653,-1.5009;-3.7395,1.2389,2.7924;.6576,3.2426,1.3066;-.0487,2.5636,1.2557;-3.6717,-.7847,-1.5893;-2.7586,-.4259,-1.5862;2.3399,-2.2258,-.4511;2.944,-2.9754,-.4239;2.2701,.3374,1.2377;-.1745,-.6069,2.5066;-.6047,.1763,1.978;-.676,-1.4672,2.1877;2.9654,-.5334,-2.3863;3.4814,.1374,-1.8702;3.553,-.84,-3.0848;2.2386,-.5288,1.6606;2.3295,-1.1704,.9184;.7979,-.6409,2.1914;4.1661,1.3175,-.8762;4.1876,.9218,.0009;3.4173,1.9532,-.8466;-3.8385,-1.3922,1.0235;-3.8167,-1.2295,.0466;-4.6437,-1.8942,1.1872;-1.449,-2.5957,1.6678;-2.3395,-2.2241,1.4779;-1.0482,-2.7269,.7797;1.9816,2.9378,-.9819;2.1809,3.8237,-1.3014;1.4964,3.0637,-.1261;-1.1734,1.2354,1.1216;-1.1509,.8262,.2141;-2.131,1.3179,1.3709;.7509,1.2101,-2.7845;1.1029,1.8965,-2.1839;-.7488,-.8769,-1.0881;1.4631,.5465,-2.8002;-.4414,.4656,-1.851;2.6232,-1.6646,-1.2179; 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 3274 GEPOL Volume 1713.8352 GEPOL Surface-area 1332.7840 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.80082159 1468.81580085 -2613.61662244 -4487.43738304 1873.82076060 -0.17150974 -2282.25641545 1137.45559386 2.00645760 74.999697910068 74.999697910068 149.999395820136 -75.203820893085 -6.722389878165 -81.926210771250 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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