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:-2.9176,1.9911,1.2739;-3.3603,1.912,-1.6941;-2.2298,-2.3555,1.3234;1.3802,.8533,1.0603;1.1166,.414,1.8912;.4224,-3.2956,2.2811;.4457,-3.9362,2.9999;1.3684,.1271,.3945;-.4781,-3.3754,1.88;-4.1262,1.8138,-1.1147;-4.6559,2.6126,-1.2745;-2.0594,-3.3087,1.2045;-1.9099,-3.4071,.2581;1.4843,-1.1526,-.7936;1.9133,-1.9538,-.4041;3.8459,.3238,-2.8144;-.9494,1.5831,-1.9624;-1.0585,.5865,-1.6845;-.729,2.093,-1.0751;1.0086,1.7544,-3.5569;1.791,1.3236,-3.1331;.8015,1.1979,-4.3165;3.0568,.5372,-2.306;3.3632,1.0576,-1.5229;-.1464,1.6508,-2.6067;.2676,-.7011,3.055;.0919,-.6201,3.9994;.3888,-1.6616,2.8773;3.7016,1.8745,-.0506;2.9577,1.5461,.4936;3.4807,2.7954,-.2306;-.4511,2.6661,.2369;-1.2907,2.5138,.7207;.1954,2.018,.611;2.456,-3.3512,.4267;2.2995,-4.1034,-.1696;1.7441,-3.4116,1.1005;-1.1486,-.8021,-1.1856;-.1973,-1.0442,-1.1018;-1.4579,-.7154,-.2539;-1.9859,-.5529,1.4237;-2.4149,.3273,1.4753;-3.4331,1.9636,.4315;-1.2082,-.5078,2.016;-3.4607,2.4664,1.9112;2.1158,-.7382,-1.4136; 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 1464.3293276326 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 2.400e-02 Time for diagonalization 0.018 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 0.046 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:-2.9176,1.9911,1.2739;-3.3603,1.912,-1.6941;-2.2298,-2.3555,1.3234;1.3802,.8533,1.0603;1.1166,.414,1.8912;.4224,-3.2956,2.2811;.4457,-3.9362,2.9999;1.3684,.1271,.3945;-.4781,-3.3754,1.88;-4.1262,1.8138,-1.1147;-4.6559,2.6126,-1.2745;-2.0594,-3.3087,1.2045;-1.9099,-3.4071,.2581;1.4843,-1.1526,-.7936;1.9133,-1.9538,-.4041;3.8459,.3238,-2.8144;-.9494,1.5831,-1.9624;-1.0585,.5865,-1.6845;-.729,2.093,-1.0751;1.0086,1.7544,-3.5569;1.791,1.3236,-3.1331;.8015,1.1979,-4.3165;3.0568,.5372,-2.306;3.3632,1.0576,-1.5229;-.1464,1.6508,-2.6067;.2676,-.7011,3.055;.0919,-.6201,3.9994;.3888,-1.6616,2.8773;3.7016,1.8745,-.0506;2.9577,1.5461,.4936;3.4807,2.7954,-.2306;-.4511,2.6661,.2369;-1.2907,2.5138,.7207;.1954,2.018,.611;2.456,-3.3512,.4267;2.2995,-4.1034,-.1696;1.7441,-3.4116,1.1005;-1.1486,-.8021,-1.1856;-.1973,-1.0442,-1.1018;-1.4579,-.7154,-.2539;-1.9859,-.5529,1.4237;-2.4149,.3273,1.4753;-3.4331,1.9636,.4315;-1.2082,-.5078,2.016;-3.4607,2.4664,1.9112;2.1158,-.7382,-1.4136; 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 3288 GEPOL Volume 1726.9927 GEPOL Surface-area 1340.6223 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.79463211 1464.32932763 -2609.12395974 -4479.74082732 1870.61686758 -0.15890908 -2282.16845451 1137.37382240 2.00652451 74.999934210147 74.999934210147 149.999868420293 -75.191444999887 -6.718851281483 -81.910296281370 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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12 13 14 13 38 13 45 14 34 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 24 20 22 22 23 22 45 23 28 25 26 25 27 25 43 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020765184 -1144.670171600069 -0.33146 -0.41379 -0.74525 -0.59177 0.64255 0.05078 0.58386 -0.70471 -0.12085 0.75669 1.92336 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:-2.9197,1.9904,1.2735;-3.3694,1.9032,-1.6976;-2.2286,-2.3569,1.317;1.38,.8535,1.0586;1.1175,.4167,1.8911;.4258,-3.2963,2.28;.4512,-3.9385,2.9974;1.3688,.1254,.3952;-.4753,-3.3765,1.8808;-4.1347,1.8214,-1.1165;-4.6447,2.6231,-1.2795;-2.0557,-3.3106,1.2066;-1.9111,-3.4131,.2602;1.4843,-1.1558,-.7932;1.9115,-1.9563,-.4049;3.8446,.322,-2.8123;-.9501,1.5806,-1.9629;-1.0537,.5828,-1.6857;-.7264,2.0887,-1.0757;1.0102,1.7566,-3.5557;1.7908,1.3243,-3.1319;.8028,1.2036,-4.3173;3.0561,.5379,-2.304;3.3641,1.0601,-1.5228;-.1496,1.6535,-2.6091;.2698,-.7006,3.0566;.0913,-.6211,3.9989;.3907,-1.6606,2.878;3.7022,1.8768,-.0511;2.9563,1.5522,.4915;3.4843,2.7972,-.2303;-.453,2.664,.2359;-1.291,2.5108,.7213;.1947,2.0169,.6083;2.4512,-3.354,.4231;2.2851,-4.0987,-.1651;1.7484,-3.4132,1.1036;-1.1477,-.8026,-1.1832;-.1966,-1.0443,-1.0987;-1.4572,-.7145,-.2518;-1.9862,-.5536,1.4259;-2.4153,.3266,1.4747;-3.4356,1.9706,.4317;-1.2083,-.5069,2.0173;-3.4601,2.4637,1.914;2.1158,-.7403,-1.4117; 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 1464.2480769379 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 2.399e-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 0.028 sec Total time needed 0.046 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:-2.9197,1.9904,1.2735;-3.3694,1.9032,-1.6976;-2.2286,-2.3569,1.317;1.38,.8535,1.0586;1.1175,.4167,1.8911;.4258,-3.2963,2.28;.4512,-3.9385,2.9974;1.3688,.1254,.3952;-.4753,-3.3765,1.8808;-4.1347,1.8214,-1.1165;-4.6447,2.6231,-1.2795;-2.0557,-3.3106,1.2066;-1.9111,-3.4131,.2602;1.4843,-1.1558,-.7932;1.9115,-1.9563,-.4049;3.8446,.322,-2.8123;-.9501,1.5806,-1.9629;-1.0537,.5828,-1.6857;-.7264,2.0887,-1.0757;1.0102,1.7566,-3.5557;1.7908,1.3243,-3.1319;.8028,1.2036,-4.3173;3.0561,.5379,-2.304;3.3641,1.0601,-1.5228;-.1496,1.6535,-2.6091;.2698,-.7006,3.0566;.0913,-.6211,3.9989;.3907,-1.6606,2.878;3.7022,1.8768,-.0511;2.9563,1.5522,.4915;3.4843,2.7972,-.2303;-.453,2.664,.2359;-1.291,2.5108,.7213;.1947,2.0169,.6083;2.4512,-3.354,.4231;2.2851,-4.0987,-.1651;1.7484,-3.4132,1.1036;-1.1477,-.8026,-1.1832;-.1966,-1.0443,-1.0987;-1.4572,-.7145,-.2518;-1.9862,-.5536,1.4259;-2.4153,.3266,1.4747;-3.4356,1.9706,.4317;-1.2083,-.5069,2.0173;-3.4601,2.4637,1.914;2.1158,-.7403,-1.4117; 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 3281 GEPOL Volume 1726.4142 GEPOL Surface-area 1340.2973 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79466535 1464.24807694 -2609.04274229 -4479.53086961 1870.48812732 -0.15869995 -2282.22889546 1137.43423011 2.00647109 74.999939180736 74.999939180736 149.999878361471 -75.199405277469 -6.719353693409 -81.918758970878 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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9 10 9 42 11 12 13 14 13 38 13 45 14 34 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 24 20 22 22 23 22 45 23 28 25 26 25 27 25 43 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020759246 -1144.670380742309 -0.31412 -0.41578 -0.72990 -0.58817 0.64209 0.05392 0.58031 -0.70263 -0.12231 0.74204 1.88612 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:-2.9209,1.9909,1.2722;-3.3778,1.8939,-1.7018;-2.2246,-2.3598,1.3159;1.3808,.8541,1.0574;1.1191,.419,1.8909;.4289,-3.2969,2.2815;.4556,-3.9414,2.9966;1.37,.1249,.3955;-.472,-3.3778,1.8816;-4.1436,1.83,-1.1192;-4.6361,2.6401,-1.2846;-2.0522,-3.3139,1.2085;-1.9113,-3.4175,.2616;1.4851,-1.1584,-.7923;1.9105,-1.9594,-.4046;3.844,.32,-2.8102;-.9524,1.5779,-1.9647;-1.0571,.5805,-1.6841;-.7315,2.0881,-1.078;1.012,1.7604,-3.5536;1.7916,1.3268,-3.1301;.8057,1.2119,-4.3186;3.056,.5383,-2.3022;3.3652,1.0608,-1.5217;-.151,1.6505,-2.6088;.2718,-.6997,3.0584;.0902,-.6214,3.9998;.3938,-1.6592,2.8793;3.7038,1.8803,-.0521;2.9573,1.5565,.4897;3.4868,2.8008,-.2302;-.4527,2.6617,.2334;-1.2905,2.5105,.7193;.1942,2.0142,.606;2.4481,-3.3582,.4221;2.2732,-4.098,-.1658;1.747,-3.4131,1.1038;-1.1452,-.8035,-1.1816;-.1942,-1.0452,-1.0963;-1.4555,-.7161,-.2505;-1.9866,-.554,1.4269;-2.4153,.3264,1.4732;-3.4403,1.9721,.4333;-1.2091,-.5066,2.0184;-3.4592,2.4613,1.9165;2.1166,-.7426,-1.4102; 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 1463.8586540782 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 2.402e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.050 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:-2.9209,1.9909,1.2722;-3.3778,1.8939,-1.7018;-2.2246,-2.3598,1.3159;1.3808,.8541,1.0574;1.1191,.419,1.8909;.4289,-3.2969,2.2815;.4556,-3.9414,2.9966;1.37,.1249,.3955;-.472,-3.3778,1.8816;-4.1436,1.83,-1.1192;-4.6361,2.6401,-1.2846;-2.0522,-3.3139,1.2085;-1.9113,-3.4175,.2616;1.4851,-1.1584,-.7923;1.9105,-1.9594,-.4046;3.844,.32,-2.8102;-.9524,1.5779,-1.9647;-1.0571,.5805,-1.6841;-.7315,2.0881,-1.078;1.012,1.7604,-3.5536;1.7916,1.3268,-3.1301;.8057,1.2119,-4.3186;3.056,.5383,-2.3022;3.3652,1.0608,-1.5217;-.151,1.6505,-2.6088;.2718,-.6997,3.0584;.0902,-.6214,3.9998;.3938,-1.6592,2.8793;3.7038,1.8803,-.0521;2.9573,1.5565,.4897;3.4868,2.8008,-.2302;-.4527,2.6617,.2334;-1.2905,2.5105,.7193;.1942,2.0142,.606;2.4481,-3.3582,.4221;2.2732,-4.098,-.1658;1.747,-3.4131,1.1038;-1.1452,-.8035,-1.1816;-.1942,-1.0452,-1.0963;-1.4555,-.7161,-.2505;-1.9866,-.554,1.4269;-2.4153,.3264,1.4732;-3.4403,1.9721,.4333;-1.2091,-.5066,2.0184;-3.4592,2.4613,1.9165;2.1166,-.7426,-1.4102; 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 3282 GEPOL Volume 1726.2735 GEPOL Surface-area 1340.4339 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79459434 1463.85865408 -2608.65324842 -4478.72060345 1870.06735503 -0.15867097 -2282.23703565 1137.44244131 2.00646376 74.999939668006 74.999939668006 149.999879336013 -75.200851427454 -6.719341406684 -81.920192834138 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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36 7 13 8 11 9 10 9 42 11 12 13 14 13 38 13 45 14 34 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 24 20 22 22 23 22 45 23 28 25 26 25 27 25 43 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020748338 -1144.670437699983 -0.31490 -0.41596 -0.73086 -0.59050 0.64054 0.05004 0.57771 -0.69873 -0.12101 0.74250 1.88729 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:-2.9252,1.9896,1.2699;-3.3938,1.8757,-1.7079;-2.2185,-2.366,1.3157;1.3819,.8561,1.0553;1.1219,.4236,1.8904;.4348,-3.2981,2.2845;.4641,-3.9465,2.996;1.3723,.1248,.3961;-.4657,-3.3806,1.884;-4.1622,1.8458,-1.1249;-4.6208,2.6752,-1.2942;-2.0453,-3.3203,1.2117;-1.9099,-3.4252,.2641;1.486,-1.1625,-.7905;1.9093,-1.9643,-.4031;3.8432,.317,-2.8062;-.9559,1.5717,-1.967;-1.0548,.573,-1.6847;-.7349,2.0823,-1.0809;1.0145,1.7673,-3.5507;1.7924,1.331,-3.1276;.811,1.2266,-4.3219;3.0556,.5387,-2.299;3.3662,1.0636,-1.5206;-.1553,1.6498,-2.6099;.2756,-.6979,3.0619;.0883,-.6206,4.0021;.3979,-1.6568,2.883;3.707,1.8866,-.0537;2.9599,1.5639,.4875;3.4914,2.8075,-.2306;-.4552,2.6581,.2297;-1.2913,2.5066,.7175;.1939,2.0123,.6016;2.4421,-3.3673,.4184;2.2483,-4.1007,-.1705;1.7468,-3.4144,1.1065;-1.142,-.8055,-1.1781;-.1907,-1.0466,-1.0923;-1.4529,-.7172,-.2473;-1.9871,-.5555,1.429;-2.4156,.3252,1.4712;-3.4475,1.9792,.4337;-1.2094,-.5061,2.0194;-3.4595,2.4559,1.9205;2.1173,-.7462,-1.4076; 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 1462.9693155432 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 0.027 sec Total time needed 0.045 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:-2.9252,1.9896,1.2699;-3.3938,1.8757,-1.7079;-2.2185,-2.366,1.3157;1.3819,.8561,1.0553;1.1219,.4236,1.8904;.4348,-3.2981,2.2845;.4641,-3.9465,2.996;1.3723,.1248,.3961;-.4657,-3.3806,1.884;-4.1622,1.8458,-1.1249;-4.6208,2.6752,-1.2942;-2.0453,-3.3203,1.2117;-1.9099,-3.4252,.2641;1.486,-1.1625,-.7905;1.9093,-1.9643,-.4031;3.8432,.317,-2.8062;-.9559,1.5717,-1.967;-1.0548,.573,-1.6847;-.7349,2.0823,-1.0809;1.0145,1.7673,-3.5507;1.7924,1.331,-3.1276;.811,1.2266,-4.3219;3.0556,.5387,-2.299;3.3662,1.0636,-1.5206;-.1553,1.6498,-2.6099;.2756,-.6979,3.0619;.0883,-.6206,4.0021;.3979,-1.6568,2.883;3.707,1.8866,-.0537;2.9599,1.5639,.4875;3.4914,2.8075,-.2306;-.4552,2.6581,.2297;-1.2913,2.5066,.7175;.1939,2.0123,.6016;2.4421,-3.3673,.4184;2.2483,-4.1007,-.1705;1.7468,-3.4144,1.1065;-1.142,-.8055,-1.1781;-.1907,-1.0466,-1.0923;-1.4529,-.7172,-.2473;-1.9871,-.5555,1.429;-2.4156,.3252,1.4712;-3.4475,1.9792,.4337;-1.2094,-.5061,2.0194;-3.4595,2.4559,1.9205;2.1173,-.7462,-1.4076; 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 3282 GEPOL Volume 1726.6288 GEPOL Surface-area 1341.3866 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79446020 1462.96931554 -2607.76377574 -4476.91232588 1869.14855014 -0.15873988 -2282.24117475 1137.44671455 2.00645986 74.999942273444 74.999942273444 149.999884546889 -75.201263388330 -6.719104243743 -81.920367632074 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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5 36 7 13 8 11 9 10 9 42 11 12 13 14 13 38 13 45 14 34 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 24 20 22 22 23 22 45 23 28 25 26 25 27 25 43 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020724837 -1144.670510800815 -0.29321 -0.41804 -0.71125 -0.58485 0.63708 0.05222 0.57279 -0.69070 -0.11792 0.72285 1.83733 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:-2.9283,1.9885,1.2675;-3.4016,1.8765,-1.71;-2.2157,-2.3699,1.3179;1.3833,.8579,1.0549;1.1238,.4263,1.8904;.4385,-3.2987,2.2874;.4696,-3.9483,2.9977;1.3743,.1258,.3967;-.4619,-3.3823,1.8869;-4.1713,1.8561,-1.1299;-4.6169,2.6929,-1.2988;-2.041,-3.3238,1.2137;-1.906,-3.4288,.266;1.4872,-1.1639,-.7885;1.9092,-1.9675,-.4026;3.843,.316,-2.8045;-.9583,1.5677,-1.9681;-1.0569,.5687,-1.6837;-.7371,2.0792,-1.0827;1.0156,1.7718,-3.5487;1.7931,1.3342,-3.1264;.8149,1.2355,-4.3238;3.0556,.5387,-2.2974;3.3667,1.0642,-1.5197;-.1575,1.6461,-2.6096;.2774,-.6966,3.0641;.088,-.619,4.0041;.3999,-1.6554,2.8861;3.7092,1.8904,-.0545;2.9626,1.5677,.4873;3.4936,2.8114,-.232;-.4564,2.6563,.2274;-1.2926,2.5054,.7152;.1926,2.0106,.5997;2.4376,-3.3741,.4155;2.235,-4.1046,-.176;1.7438,-3.4182,1.106;-1.1392,-.8072,-1.1769;-.1875,-1.0477,-1.0905;-1.4511,-.7195,-.2463;-1.9867,-.5563,1.4291;-2.4155,.3243,1.4699;-3.4529,1.9797,.4333;-1.2093,-.506,2.0197;-3.4609,2.453,1.9208;2.1185,-.7477,-1.4059; 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 1462.4052451705 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 2.409e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.052 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:-2.9283,1.9885,1.2675;-3.4016,1.8765,-1.71;-2.2157,-2.3699,1.3179;1.3833,.8579,1.0549;1.1238,.4263,1.8904;.4385,-3.2987,2.2874;.4696,-3.9483,2.9977;1.3743,.1258,.3967;-.4619,-3.3823,1.8869;-4.1713,1.8561,-1.1299;-4.6169,2.6929,-1.2988;-2.041,-3.3238,1.2137;-1.906,-3.4288,.266;1.4872,-1.1639,-.7885;1.9092,-1.9675,-.4026;3.843,.316,-2.8045;-.9583,1.5677,-1.9681;-1.0569,.5687,-1.6837;-.7371,2.0792,-1.0827;1.0156,1.7718,-3.5487;1.7931,1.3342,-3.1264;.8149,1.2355,-4.3238;3.0556,.5387,-2.2974;3.3667,1.0642,-1.5197;-.1575,1.6461,-2.6096;.2774,-.6966,3.0641;.088,-.619,4.0041;.3999,-1.6554,2.8861;3.7092,1.8904,-.0545;2.9626,1.5677,.4873;3.4936,2.8114,-.232;-.4564,2.6563,.2274;-1.2926,2.5054,.7152;.1926,2.0106,.5997;2.4376,-3.3741,.4155;2.235,-4.1046,-.176;1.7438,-3.4182,1.106;-1.1392,-.8072,-1.1769;-.1875,-1.0477,-1.0905;-1.4511,-.7195,-.2463;-1.9867,-.5563,1.4291;-2.4155,.3243,1.4699;-3.4529,1.9797,.4333;-1.2093,-.506,2.0197;-3.4609,2.453,1.9208;2.1185,-.7477,-1.4059; 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 3279 GEPOL Volume 1726.9208 GEPOL Surface-area 1341.9376 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.79438695 1462.40524517 -2607.19963212 -4475.78122269 1868.58159057 -0.15879720 -2282.23642060 1137.44203365 2.00646394 74.999942984003 74.999942984003 149.999885968007 -75.200603828960 -6.718904988879 -81.919508817839 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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9 10 9 42 11 12 13 14 13 38 13 45 14 34 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 24 20 22 22 23 22 45 23 28 25 26 25 27 25 43 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020709140 -1144.670547112107 -0.28949 -0.41941 -0.70890 -0.58444 0.63384 0.04939 0.57570 -0.68542 -0.10972 0.71904 1.82765 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:-2.9354,1.9847,1.264;-3.417,1.884,-1.717;-2.2106,-2.3772,1.3225;1.3857,.8614,1.0552;1.1269,.4314,1.8915;.446,-3.2997,2.2937;.4794,-3.9502,3.003;1.3783,.1276,.399;-.4544,-3.385,1.8937;-4.1857,1.879,-1.1369;-4.6155,2.7232,-1.308;-2.0325,-3.33,1.2183;-1.8962,-3.4368,.271;1.4895,-1.165,-.7846;1.9089,-1.9725,-.4021;3.8429,.3152,-2.802;-.9629,1.5591,-1.9701;-1.0531,.5576,-1.6852;-.7463,2.0727,-1.085;1.0171,1.7791,-3.546;1.794,1.3397,-3.1244;.8205,1.2476,-4.3251;3.0558,.5384,-2.2949;3.3674,1.0658,-1.5188;-.1611,1.6462,-2.6078;.2793,-.6938,3.0682;.0884,-.6159,4.0082;.4041,-1.6525,2.8918;3.7131,1.8964,-.0555;2.9669,1.5745,.4872;3.4982,2.8175,-.2349;-.4606,2.6526,.2239;-1.2955,2.5006,.7132;.1913,2.0096,.5968;2.4261,-3.3869,.4071;2.2169,-4.1161,-.1863;1.7347,-3.43,1.1017;-1.1341,-.8115,-1.1751;-.1816,-1.0508,-1.0875;-1.4474,-.7223,-.2449;-1.9851,-.5583,1.428;-2.4158,.3214,1.4671;-3.4597,1.9863,.4301;-1.2083,-.5054,2.0189;-3.4652,2.4478,1.9205;2.1212,-.7494,-1.4023; 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 1461.4108529523 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 2.416e-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 0.017 sec Total time needed 0.035 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:-2.9354,1.9847,1.264;-3.417,1.884,-1.717;-2.2106,-2.3772,1.3225;1.3857,.8614,1.0552;1.1269,.4314,1.8915;.446,-3.2997,2.2937;.4794,-3.9502,3.003;1.3783,.1276,.399;-.4544,-3.385,1.8937;-4.1857,1.879,-1.1369;-4.6155,2.7232,-1.308;-2.0325,-3.33,1.2183;-1.8962,-3.4368,.271;1.4895,-1.165,-.7846;1.9089,-1.9725,-.4021;3.8429,.3152,-2.802;-.9629,1.5591,-1.9701;-1.0531,.5576,-1.6852;-.7463,2.0727,-1.085;1.0171,1.7791,-3.546;1.794,1.3397,-3.1244;.8205,1.2476,-4.3251;3.0558,.5384,-2.2949;3.3674,1.0658,-1.5188;-.1611,1.6462,-2.6078;.2793,-.6938,3.0682;.0884,-.6159,4.0082;.4041,-1.6525,2.8918;3.7131,1.8964,-.0555;2.9669,1.5745,.4872;3.4982,2.8175,-.2349;-.4606,2.6526,.2239;-1.2955,2.5006,.7132;.1913,2.0096,.5968;2.4261,-3.3869,.4071;2.2169,-4.1161,-.1863;1.7347,-3.43,1.1017;-1.1341,-.8115,-1.1751;-.1816,-1.0508,-1.0875;-1.4474,-.7223,-.2449;-1.9851,-.5583,1.428;-2.4158,.3214,1.4671;-3.4597,1.9863,.4301;-1.2083,-.5054,2.0189;-3.4652,2.4478,1.9205;2.1212,-.7494,-1.4023; 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 3281 GEPOL Volume 1727.3245 GEPOL Surface-area 1342.9157 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79424535 1461.41085295 -2606.20509831 -4473.81255900 1867.60746069 -0.15867384 -2282.23041593 1137.43617058 2.00646900 74.999948740554 74.999948740554 149.999897481109 -75.199659818002 -6.718608289293 -81.918268107295 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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11 9 10 9 42 11 12 13 14 13 38 13 45 14 34 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 24 20 22 22 23 22 45 23 28 25 26 25 27 25 43 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020678860 -1144.670588606262 -0.27206 -0.42311 -0.69516 -0.58060 0.62648 0.04588 0.57633 -0.67673 -0.10039 0.70387 1.78910 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:-2.9574,1.9735,1.2513;-3.4663,1.8899,-1.7367;-2.1947,-2.3988,1.3337;1.392,.8729,1.0562;1.136,.4486,1.8956;.4698,-3.3022,2.3115;.5115,-3.9563,3.0173;1.3905,.1327,.4074;-.4313,-3.3928,1.9143;-4.2365,1.9515,-1.1567;-4.5984,2.8312,-1.3357;-2.006,-3.349,1.233;-1.8671,-3.4628,.287;1.4976,-1.1684,-.7711;1.9064,-1.9897,-.4019;3.8424,.3119,-2.7946;-.9767,1.534,-1.9749;-1.0527,.5272,-1.6845;-.7626,2.0517,-1.0925;1.022,1.8018,-3.5351;1.796,1.3545,-3.1174;.8393,1.2907,-4.3317;3.0564,.5374,-2.2867;3.3705,1.0705,-1.5159;-.1745,1.6346,-2.6052;.2857,-.6852,3.0799;.088,-.6065,4.0191;.417,-1.6434,2.9085;3.7243,1.9146,-.0585;2.9788,1.596,.4865;3.5118,2.8357,-.2435;-.4741,2.6419,.214;-1.3063,2.4868,.7062;.1846,2.0063,.5884;2.3925,-3.4263,.3802;2.1541,-4.1482,-.2162;1.7144,-3.4611,1.0923;-1.1169,-.8246,-1.1707;-.1618,-1.0578,-1.0795;-1.435,-.7346,-.2414;-1.9797,-.5644,1.4237;-2.4165,.3125,1.456;-3.4853,2.004,.4215;-1.2056,-.5034,2.0168;-3.4767,2.4307,1.9205;2.1303,-.7555,-1.3903; 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 1458.3134498702 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 2.437e-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 0.027 sec Total time needed 0.045 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:-2.9574,1.9735,1.2513;-3.4663,1.8899,-1.7367;-2.1947,-2.3988,1.3337;1.392,.8729,1.0562;1.136,.4486,1.8956;.4698,-3.3022,2.3115;.5115,-3.9563,3.0173;1.3905,.1327,.4074;-.4313,-3.3928,1.9143;-4.2365,1.9515,-1.1567;-4.5984,2.8312,-1.3357;-2.006,-3.349,1.233;-1.8671,-3.4628,.287;1.4976,-1.1684,-.7711;1.9064,-1.9897,-.4019;3.8424,.3119,-2.7946;-.9767,1.534,-1.9749;-1.0527,.5272,-1.6845;-.7626,2.0517,-1.0925;1.022,1.8018,-3.5351;1.796,1.3545,-3.1174;.8393,1.2907,-4.3317;3.0564,.5374,-2.2867;3.3705,1.0705,-1.5159;-.1745,1.6346,-2.6052;.2857,-.6852,3.0799;.088,-.6065,4.0191;.417,-1.6434,2.9085;3.7243,1.9146,-.0585;2.9788,1.596,.4865;3.5118,2.8357,-.2435;-.4741,2.6419,.214;-1.3063,2.4868,.7062;.1846,2.0063,.5884;2.3925,-3.4263,.3802;2.1541,-4.1482,-.2162;1.7144,-3.4611,1.0923;-1.1169,-.8246,-1.1707;-.1618,-1.0578,-1.0795;-1.435,-.7346,-.2414;-1.9797,-.5644,1.4237;-2.4165,.3125,1.456;-3.4853,2.004,.4215;-1.2056,-.5034,2.0168;-3.4767,2.4307,1.9205;2.1303,-.7555,-1.3903; 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 3287 GEPOL Volume 1729.0120 GEPOL Surface-area 1346.1879 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79368136 1458.31344987 -2603.10713123 -4467.66951128 1864.56238005 -0.15850117 -2282.19083307 1137.39715171 2.00650303 74.999948050136 74.999948050136 149.999896100272 -75.194179751894 -6.717512602388 -81.911692354282 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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27 5 36 7 13 8 11 9 10 9 42 11 12 13 14 13 38 13 45 14 34 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 24 20 22 22 23 22 45 23 28 25 26 25 27 25 43 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020588179 -1144.670553842059 -0.21167 -0.43531 -0.64698 -0.58379 0.60269 0.01891 0.57369 -0.65222 -0.07853 0.65200 1.65725 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:-2.9445,1.9797,1.2581;-3.4356,1.8951,-1.7252;-2.2046,-2.3852,1.3264;1.3879,.8665,1.0565;1.1301,.4388,1.8941;.4558,-3.3002,2.3006;.4929,-3.9513,3.0093;1.3834,.1298,.4036;-.4455,-3.3876,1.9031;-4.2029,1.9089,-1.1441;-4.6128,2.7622,-1.3159;-2.0219,-3.3371,1.2248;-1.8829,-3.4475,.2784;1.4934,-1.1653,-.7779;1.9069,-1.98,-.4031;3.8428,.3141,-2.7999;-.968,1.5494,-1.9711;-1.0556,.5462,-1.6835;-.7489,2.0638,-1.0876;1.0187,1.7873,-3.5408;1.7943,1.3441,-3.1213;.8281,1.265,-4.3278;3.0563,.5374,-2.2919;3.369,1.067,-1.5179;-.167,1.6381,-2.6074;.281,-.6902,3.0722;.0881,-.6118,4.0118;.4089,-1.6487,2.898;3.717,1.9026,-.0564;2.971,1.5826,.4873;3.503,2.8234,-.2389;-.4669,2.6489,.221;-1.3011,2.4952,.7107;.1872,2.0086,.5945;2.4122,-3.4025,.3947;2.1931,-4.1297,-.198;1.7277,-3.4425,1.0973;-1.1264,-.8172,-1.1746;-.1726,-1.0525,-1.0854;-1.4419,-.7288,-.2447;-1.9822,-.5608,1.4246;-2.4161,.3174,1.4611;-3.4703,1.9933,.4257;-1.2071,-.5045,2.0173;-3.47,2.441,1.9195;2.1254,-.7518,-1.3969; 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 1460.3858926212 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 2.422e-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 0.026 sec Total time needed 0.043 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:-2.9445,1.9797,1.2581;-3.4356,1.8951,-1.7252;-2.2046,-2.3852,1.3264;1.3879,.8665,1.0565;1.1301,.4388,1.8941;.4558,-3.3002,2.3006;.4929,-3.9513,3.0093;1.3834,.1298,.4036;-.4455,-3.3876,1.9031;-4.2029,1.9089,-1.1441;-4.6128,2.7622,-1.3159;-2.0219,-3.3371,1.2248;-1.8829,-3.4475,.2784;1.4934,-1.1653,-.7779;1.9069,-1.98,-.4031;3.8428,.3141,-2.7999;-.968,1.5494,-1.9711;-1.0556,.5462,-1.6835;-.7489,2.0638,-1.0876;1.0187,1.7873,-3.5408;1.7943,1.3441,-3.1213;.8281,1.265,-4.3278;3.0563,.5374,-2.2919;3.369,1.067,-1.5179;-.167,1.6381,-2.6074;.281,-.6902,3.0722;.0881,-.6118,4.0118;.4089,-1.6487,2.898;3.717,1.9026,-.0564;2.971,1.5826,.4873;3.503,2.8234,-.2389;-.4669,2.6489,.221;-1.3011,2.4952,.7107;.1872,2.0086,.5945;2.4122,-3.4025,.3947;2.1931,-4.1297,-.198;1.7277,-3.4425,1.0973;-1.1264,-.8172,-1.1746;-.1726,-1.0525,-1.0854;-1.4419,-.7288,-.2447;-1.9822,-.5608,1.4246;-2.4161,.3174,1.4611;-3.4703,1.9933,.4257;-1.2071,-.5045,2.0173;-3.47,2.441,1.9195;2.1254,-.7518,-1.3969; 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 3289 GEPOL Volume 1727.6453 GEPOL Surface-area 1343.8258 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.79408716 1460.38589262 -2605.17997978 -4471.79247250 1866.61249272 -0.15849320 -2282.23535441 1137.44126726 2.00646435 74.999948546736 74.999948546736 149.999897093471 -75.199917188102 -6.718415962228 -81.918333150330 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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27 5 36 7 13 8 11 9 10 9 42 11 12 13 14 13 38 13 45 14 34 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 24 20 22 22 23 22 45 23 28 25 26 25 27 25 43 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020646032 -1144.670622266380 -0.25379 -0.42913 -0.68292 -0.58436 0.61678 0.03242 0.57511 -0.66870 -0.09359 0.69006 1.75400 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:-2.947,1.978,1.2556;-3.4419,1.8946,-1.7268;-2.2024,-2.3873,1.3265;1.3885,.8679,1.0574;1.1308,.441,1.8954;.459,-3.2999,2.3023;.4975,-3.951,3.0109;1.3849,.1304,.4054;-.4427,-3.388,1.9058;-4.2095,1.9185,-1.1453;-4.6079,2.7784,-1.3161;-2.0186,-3.3392,1.2271;-1.8785,-3.451,.2811;1.495,-1.1655,-.775;1.9063,-1.9823,-.4029;3.843,.3135,-2.7997;-.9697,1.5463,-1.9718;-1.0531,.5421,-1.6841;-.7555,2.0622,-1.0882;1.0193,1.7885,-3.5389;1.7942,1.3437,-3.1201;.8301,1.2698,-4.3286;3.0568,.5365,-2.2911;3.3699,1.0665,-1.5177;-.1679,1.6391,-2.6062;.2808,-.689,3.0729;.0871,-.6105,4.0122;.4104,-1.6472,2.8991;3.7176,1.904,-.0568;2.9716,1.5848,.4872;3.5036,2.8244,-.2403;-.4688,2.6473,.22;-1.3029,2.4941,.71;.1853,2.0075,.594;2.4093,-3.4074,.3909;2.1843,-4.1324,-.2019;1.7273,-3.4445,1.0959;-1.1238,-.8192,-1.1746;-.1697,-1.0532,-1.084;-1.4405,-.7304,-.2451;-1.9815,-.5619,1.4229;-2.4165,.3158,1.4583;-3.474,1.9947,.4242;-1.207,-.5043,2.0163;-3.4705,2.4386,1.919;2.1266,-.7528,-1.395; 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 1460.1379382822 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 2.424e-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 0.042 sec Total time needed 0.060 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:-2.947,1.978,1.2556;-3.4419,1.8946,-1.7268;-2.2024,-2.3873,1.3265;1.3885,.8679,1.0574;1.1308,.441,1.8954;.459,-3.2999,2.3023;.4975,-3.951,3.0109;1.3849,.1304,.4054;-.4427,-3.388,1.9058;-4.2095,1.9185,-1.1453;-4.6079,2.7784,-1.3161;-2.0186,-3.3392,1.2271;-1.8785,-3.451,.2811;1.495,-1.1655,-.775;1.9063,-1.9823,-.4029;3.843,.3135,-2.7997;-.9697,1.5463,-1.9718;-1.0531,.5421,-1.6841;-.7555,2.0622,-1.0882;1.0193,1.7885,-3.5389;1.7942,1.3437,-3.1201;.8301,1.2698,-4.3286;3.0568,.5365,-2.2911;3.3699,1.0665,-1.5177;-.1679,1.6391,-2.6062;.2808,-.689,3.0729;.0871,-.6105,4.0122;.4104,-1.6472,2.8991;3.7176,1.904,-.0568;2.9716,1.5848,.4872;3.5036,2.8244,-.2403;-.4688,2.6473,.22;-1.3029,2.4941,.71;.1853,2.0075,.594;2.4093,-3.4074,.3909;2.1843,-4.1324,-.2019;1.7273,-3.4445,1.0959;-1.1238,-.8192,-1.1746;-.1697,-1.0532,-1.084;-1.4405,-.7304,-.2451;-1.9815,-.5619,1.4229;-2.4165,.3158,1.4583;-3.474,1.9947,.4242;-1.207,-.5043,2.0163;-3.4705,2.4386,1.919;2.1266,-.7528,-1.395; 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 3287 GEPOL Volume 1727.6697 GEPOL Surface-area 1343.9531 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.79406505 1460.13793828 -2604.93200333 -4471.28698708 1866.35498375 -0.15847248 -2282.22522694 1137.43116189 2.00647327 74.999952384259 74.999952384259 149.999904768519 -75.199140078620 -6.718351518467 -81.917491597087 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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11 9 10 9 42 11 12 13 14 13 38 13 45 14 34 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 24 20 22 22 23 22 45 23 28 25 26 25 27 25 43 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 39 39 40 40 41 40 43 -0.020639200 -1144.670636208040 -0.24880 -0.43094 -0.67974 -0.57832 0.61409 0.03578 0.57547 -0.66782 -0.09235 0.68692 1.74601 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:-2.947,1.978,1.2556;-3.4419,1.8946,-1.7268;-2.2024,-2.3873,1.3265;1.3885,.8679,1.0574;1.1308,.441,1.8954;.459,-3.2999,2.3023;.4975,-3.951,3.0109;1.3849,.1304,.4054;-.4427,-3.388,1.9058;-4.2095,1.9185,-1.1453;-4.6079,2.7784,-1.3161;-2.0186,-3.3392,1.2271;-1.8785,-3.451,.2811;1.495,-1.1655,-.775;1.9063,-1.9823,-.4029;3.843,.3135,-2.7997;-.9697,1.5463,-1.9718;-1.0531,.5421,-1.6841;-.7555,2.0622,-1.0882;1.0193,1.7885,-3.5389;1.7942,1.3437,-3.1201;.8301,1.2698,-4.3286;3.0568,.5365,-2.2911;3.3699,1.0665,-1.5177;-.1679,1.6391,-2.6062;.2808,-.689,3.0729;.0871,-.6105,4.0122;.4104,-1.6472,2.8991;3.7176,1.904,-.0568;2.9716,1.5848,.4872;3.5036,2.8244,-.2403;-.4688,2.6473,.22;-1.3029,2.4941,.71;.1853,2.0075,.594;2.4093,-3.4074,.3909;2.1843,-4.1324,-.2019;1.7273,-3.4445,1.0959;-1.1238,-.8192,-1.1746;-.1697,-1.0532,-1.084;-1.4405,-.7304,-.2451;-1.9815,-.5619,1.4229;-2.4165,.3158,1.4583;-3.474,1.9947,.4242;-1.207,-.5043,2.0163;-3.4705,2.4386,1.919;2.1266,-.7528,-1.395; 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 1460.1379382822 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 2.424e-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 0.031 sec Total time needed 0.049 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:-2.947,1.978,1.2556;-3.4419,1.8946,-1.7268;-2.2024,-2.3873,1.3265;1.3885,.8679,1.0574;1.1308,.441,1.8954;.459,-3.2999,2.3023;.4975,-3.951,3.0109;1.3849,.1304,.4054;-.4427,-3.388,1.9058;-4.2095,1.9185,-1.1453;-4.6079,2.7784,-1.3161;-2.0186,-3.3392,1.2271;-1.8785,-3.451,.2811;1.495,-1.1655,-.775;1.9063,-1.9823,-.4029;3.843,.3135,-2.7997;-.9697,1.5463,-1.9718;-1.0531,.5421,-1.6841;-.7555,2.0622,-1.0882;1.0193,1.7885,-3.5389;1.7942,1.3437,-3.1201;.8301,1.2698,-4.3286;3.0568,.5365,-2.2911;3.3699,1.0665,-1.5177;-.1679,1.6391,-2.6062;.2808,-.689,3.0729;.0871,-.6105,4.0122;.4104,-1.6472,2.8991;3.7176,1.904,-.0568;2.9716,1.5848,.4872;3.5036,2.8244,-.2403;-.4688,2.6473,.22;-1.3029,2.4941,.71;.1853,2.0075,.594;2.4093,-3.4074,.3909;2.1843,-4.1324,-.2019;1.7273,-3.4445,1.0959;-1.1238,-.8192,-1.1746;-.1697,-1.0532,-1.084;-1.4405,-.7304,-.2451;-1.9815,-.5619,1.4229;-2.4165,.3158,1.4583;-3.474,1.9947,.4242;-1.207,-.5043,2.0163;-3.4705,2.4386,1.919;2.1266,-.7528,-1.395; 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 3287 GEPOL Volume 1727.6697 GEPOL Surface-area 1343.9531 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1144.79410662 1460.13793828 -2604.93204490 -4471.28936043 1866.35731553 -0.15847341 -2282.22785865 1137.43375203 2.00647102 74.999952383405 74.999952383405 149.999904766809 -75.199215549988 -6.718354441338 -81.917569991326 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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