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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O H H H H H O H O H H H O 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 O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.0369,-2.6154,.8678;.7269,-2.7408,.1825;-.7714,-3.0402,.5083;.0079,-.7586,4.1478;-.3087,-.927,.6573;-3.1035,-.8081,.4463;-1.1048,-1.397,-3.9247;-1.2386,-1.6142,-4.8527;-.4729,-3.6264,-2.6461;.3699,-3.4029,-2.2025;-.8709,-2.2515,-3.4727;-1.1224,-3.6696,-1.9212;-.3714,.0565,.6248;-1.0499,.3122,1.2947;-.563,-.0596,4.5421;-.879,-.4113,5.3794;-3.6113,-1.3197,-.1915;-3.4509,-.8616,-1.0523;1.052,2.2435,3.865;.5235,1.5321,4.263;.414,2.7318,3.3067;1.1562,-1.8008,3.3321;1.6427,-1.0623,2.9262;.7015,-2.2084,2.5738;.7576,.4904,-3.3992;.9589,.9643,-4.2127;.1249,-.2195,-3.6609;1.9939,.5624,1.9073;1.1474,.4153,1.4267;1.7621,1.2235,2.5977;-2.1807,-3.5599,-.396;-2.7613,-2.76,-.3247;-2.6781,-4.2873,-.0096;-.8335,3.4168,2.2177;-.5683,3.6126,1.2805;-1.2806,4.207,2.5354;1.7908,-2.8887,-1.2129;2.4903,-3.5451,-1.1376;2.232,-2.0519,-1.5196;-2.1276,.9436,2.4868;-1.6754,.5731,3.2697;-1.793,1.8581,2.4172;2.3694,3.6444,-1.2557;2.7579,2.8383,-.8559;2.0663,3.3522,-2.1206;-1.0344,1.5619,-1.526;-.8103,.9677,-.7734;-.3751,1.3393,-2.2116;3.4028,1.3231,-.2269;4.3331,1.3911,.0123;2.9327,1.087,.6115;-3.1015,-.0337,-2.5051;-2.4769,.6346,-2.162;-2.5287,-.6093,-3.0446;2.9152,-.6714,-2.1226;2.1858,-.2576,-2.6267;3.1212,-.0263,-1.4185;-.2258,3.9061,-.3208;-.586,3.1225,-.7842;.7285,3.8799,-.5367; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2361.4377207839 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.026e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.046 sec Total time needed 0.082 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.0369,-2.6154,.8678;.7269,-2.7408,.1825;-.7714,-3.0402,.5083;.0079,-.7586,4.1478;-.3087,-.927,.6573;-3.1035,-.8081,.4463;-1.1048,-1.397,-3.9247;-1.2386,-1.6142,-4.8527;-.4729,-3.6264,-2.6461;.3699,-3.4029,-2.2025;-.8709,-2.2515,-3.4727;-1.1224,-3.6696,-1.9212;-.3714,.0565,.6248;-1.0499,.3122,1.2947;-.563,-.0596,4.5421;-.879,-.4113,5.3794;-3.6113,-1.3197,-.1915;-3.4509,-.8616,-1.0523;1.052,2.2435,3.865;.5235,1.5321,4.263;.414,2.7318,3.3067;1.1562,-1.8008,3.3321;1.6427,-1.0623,2.9262;.7015,-2.2084,2.5738;.7576,.4904,-3.3992;.9589,.9643,-4.2127;.1249,-.2195,-3.6609;1.9939,.5624,1.9073;1.1474,.4153,1.4267;1.7621,1.2235,2.5977;-2.1807,-3.5599,-.396;-2.7613,-2.76,-.3247;-2.6781,-4.2873,-.0096;-.8335,3.4168,2.2177;-.5683,3.6126,1.2805;-1.2806,4.207,2.5354;1.7908,-2.8887,-1.2129;2.4903,-3.5451,-1.1376;2.232,-2.0519,-1.5196;-2.1276,.9436,2.4868;-1.6754,.5731,3.2697;-1.793,1.8581,2.4172;2.3694,3.6444,-1.2557;2.7579,2.8383,-.8559;2.0663,3.3522,-2.1206;-1.0344,1.5619,-1.526;-.8103,.9677,-.7734;-.3751,1.3393,-2.2116;3.4028,1.3231,-.2269;4.3331,1.3911,.0123;2.9327,1.087,.6115;-3.1015,-.0337,-2.5051;-2.4769,.6346,-2.162;-2.5287,-.6093,-3.0446;2.9152,-.6714,-2.1226;2.1858,-.2576,-2.6267;3.1212,-.0263,-1.4185;-.2258,3.9061,-.3208;-.586,3.1225,-.7842;.7285,3.8799,-.5367; 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 4261 GEPOL Volume 2274.5632 GEPOL Surface-area 1727.8639 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.6s -1525.80543356 2361.43772078 -3887.24315434 -6815.79717704 2928.55402269 -0.12179013 -3041.90577012 1516.10033656 2.00640136 100.000048859764 100.000048859764 200.000097719529 -100.218635838177 -8.957294321230 -109.175930159407 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 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46 45 47 45 52 45 58 48 49 48 50 48 56 51 52 51 53 54 55 54 56 57 58 57 59 -0.028708109 -1525.633765529020 1.00127 0.20115 1.20242 -1.51733 -0.40771 -1.92504 -1.07868 -0.45451 -1.53320 2.73903 6.96206 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O H H H H H O H O H H H O 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 O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.0339,-2.6149,.8677;.7239,-2.7358,.1813;-.7717,-3.042,.5048;.0077,-.7583,4.146;-.3121,-.9264,.659;-3.0976,-.8099,.4447;-1.1041,-1.3995,-3.9275;-1.2355,-1.618,-4.8554;-.4723,-3.6266,-2.6466;.3686,-3.401,-2.2008;-.8681,-2.253,-3.4743;-1.1225,-3.6706,-1.9221;-.3739,.057,.6253;-1.0477,.3138,1.2991;-.5585,-.0573,4.5433;-.8731,-.4093,5.3811;-3.607,-1.3195,-.1937;-3.4468,-.8609,-1.0544;1.0545,2.2437,3.863;.5239,1.5346,4.2621;.4164,2.7322,3.3052;1.1551,-1.7998,3.3308;1.6419,-1.0633,2.9216;.6972,-2.206,2.5736;.7528,.4904,-3.3987;.9547,.9689,-4.2094;.1205,-.2188,-3.6634;1.9902,.5636,1.9056;1.1426,.4174,1.4265;1.7597,1.2242,2.5973;-2.1818,-3.5611,-.3977;-2.7618,-2.7603,-.3272;-2.68,-4.2894,-.014;-.8327,3.4199,2.2185;-.5703,3.6141,1.28;-1.2772,4.2112,2.537;1.7905,-2.8852,-1.2124;2.4888,-3.5429,-1.1365;2.2327,-2.0493,-1.5212;-2.1272,.9457,2.4889;-1.6729,.5763,3.2714;-1.7894,1.8591,2.417;2.3656,3.6367,-1.255;2.7528,2.8311,-.8531;2.0667,3.3435,-2.1216;-1.0345,1.5603,-1.5252;-.8117,.9665,-.7719;-.373,1.3356,-2.2083;3.406,1.3217,-.2225;4.3363,1.3932,.0149;2.9364,1.0805,.6147;-3.0984,-.0344,-2.5073;-2.4724,.6309,-2.1596;-2.5232,-.6088,-3.0459;2.9122,-.6679,-2.1219;2.1829,-.2537,-2.6255;3.1197,-.0221,-1.4189;-.2282,3.9048,-.3198;-.5881,3.1187,-.7793;.726,3.8756,-.5365; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2362.0969550583 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.018e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.097 sec Total time needed 0.133 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.0339,-2.6149,.8677;.7239,-2.7358,.1813;-.7717,-3.042,.5048;.0077,-.7583,4.146;-.3121,-.9264,.659;-3.0976,-.8099,.4447;-1.1041,-1.3995,-3.9275;-1.2355,-1.618,-4.8554;-.4723,-3.6266,-2.6466;.3686,-3.401,-2.2008;-.8681,-2.253,-3.4743;-1.1225,-3.6706,-1.9221;-.3739,.057,.6253;-1.0477,.3138,1.2991;-.5585,-.0573,4.5433;-.8731,-.4093,5.3811;-3.607,-1.3195,-.1937;-3.4468,-.8609,-1.0544;1.0545,2.2437,3.863;.5239,1.5346,4.2621;.4164,2.7322,3.3052;1.1551,-1.7998,3.3308;1.6419,-1.0633,2.9216;.6972,-2.206,2.5736;.7528,.4904,-3.3987;.9547,.9689,-4.2094;.1205,-.2188,-3.6634;1.9902,.5636,1.9056;1.1426,.4174,1.4265;1.7597,1.2242,2.5973;-2.1818,-3.5611,-.3977;-2.7618,-2.7603,-.3272;-2.68,-4.2894,-.014;-.8327,3.4199,2.2185;-.5703,3.6141,1.28;-1.2772,4.2112,2.537;1.7905,-2.8852,-1.2124;2.4888,-3.5429,-1.1365;2.2327,-2.0493,-1.5212;-2.1272,.9457,2.4889;-1.6729,.5763,3.2714;-1.7894,1.8591,2.417;2.3656,3.6367,-1.255;2.7528,2.8311,-.8531;2.0667,3.3435,-2.1216;-1.0345,1.5603,-1.5252;-.8117,.9665,-.7719;-.373,1.3356,-2.2083;3.406,1.3217,-.2225;4.3363,1.3932,.0149;2.9364,1.0805,.6147;-3.0984,-.0344,-2.5073;-2.4724,.6309,-2.1596;-2.5232,-.6088,-3.0459;2.9122,-.6679,-2.1219;2.1829,-.2537,-2.6255;3.1197,-.0221,-1.4189;-.2282,3.9048,-.3198;-.5881,3.1187,-.7793;.726,3.8756,-.5365; 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 4255 GEPOL Volume 2274.1073 GEPOL Surface-area 1727.0726 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.4s -1525.80570128 2362.09695506 -3887.90265634 -6817.08807957 2929.18542323 -0.12195817 -3041.90768808 1516.10198680 2.00640044 100.000053595134 100.000053595134 200.000107190267 -100.218693575505 -8.957561114274 -109.176254689779 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 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39 41 42 43 42 44 42 59 43 48 45 46 45 47 45 52 45 58 48 49 48 50 48 56 51 52 51 53 54 55 54 56 57 58 57 59 -0.028734303 -1525.633887949054 1.01509 0.20288 1.21797 -1.52135 -0.40718 -1.92853 -1.07515 -0.45420 -1.52935 2.74620 6.98028 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O H H H H H O H O H H H O 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 O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.0258,-2.613,.8658;.7146,-2.7328,.1779;-.7774,-3.0419,.4991;.0159,-.7538,4.1477;-.3195,-.9249,.663;-3.0823,-.8135,.4398;-1.1004,-1.4047,-3.9346;-1.2282,-1.6257,-4.8624;-.4708,-3.627,-2.6485;.3673,-3.398,-2.1992;-.8672,-2.2576,-3.478;-1.1216,-3.6722,-1.9245;-.3768,.0587,.6287;-1.0489,.3181,1.3027;-.5489,-.0518,4.5451;-.8602,-.4029,5.3849;-3.5952,-1.3199,-.1987;-3.4345,-.8624,-1.0602;1.0611,2.2449,3.8583;.5284,1.5378,4.2586;.4213,2.7342,3.3035;1.1514,-1.7987,3.3267;1.6365,-1.0626,2.9145;.69,-2.2019,2.5699;.7409,.4934,-3.3961;.9421,.9786,-4.2029;.1136,-.2193,-3.6644;1.9842,.5651,1.9034;1.1362,.4194,1.4243;1.7536,1.226,2.5958;-2.1845,-3.5652,-.4043;-2.7624,-2.7622,-.3328;-2.6833,-4.2951,-.0248;-.8308,3.4266,2.2215;-.5722,3.617,1.2809;-1.2708,4.2206,2.5402;1.7885,-2.8758,-1.212;2.4871,-3.5332,-1.135;2.2292,-2.0386,-1.5214;-2.1235,.9519,2.4941;-1.6677,.5835,3.2763;-1.7838,1.8652,2.4241;2.3554,3.6153,-1.2532;2.7483,2.8128,-.8505;2.0618,3.3194,-2.1213;-1.0359,1.5551,-1.5207;-.811,.9612,-.7677;-.3734,1.3281,-2.2031;3.4138,1.3157,-.2119;4.3429,1.3934,.0266;2.9379,1.0774,.6226;-3.0884,-.0377,-2.5109;-2.4604,.6269,-2.1632;-2.511,-.6086,-3.0517;2.9055,-.6592,-2.121;2.1753,-.2436,-2.622;3.1159,-.0142,-1.4183;-.2338,3.899,-.3158;-.593,3.1117,-.7747;.7202,3.8661,-.5357; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2363.9832814940 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 2.999e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.046 sec Total time needed 0.082 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.0258,-2.613,.8658;.7146,-2.7328,.1779;-.7774,-3.0419,.4991;.0159,-.7538,4.1477;-.3195,-.9249,.663;-3.0823,-.8135,.4398;-1.1004,-1.4047,-3.9346;-1.2282,-1.6257,-4.8624;-.4708,-3.627,-2.6485;.3673,-3.398,-2.1992;-.8672,-2.2576,-3.478;-1.1216,-3.6722,-1.9245;-.3768,.0587,.6287;-1.0489,.3181,1.3027;-.5489,-.0518,4.5451;-.8602,-.4029,5.3849;-3.5952,-1.3199,-.1987;-3.4345,-.8624,-1.0602;1.0611,2.2449,3.8583;.5284,1.5378,4.2586;.4213,2.7342,3.3035;1.1514,-1.7987,3.3267;1.6365,-1.0626,2.9145;.69,-2.2019,2.5699;.7409,.4934,-3.3961;.9421,.9786,-4.2029;.1136,-.2193,-3.6644;1.9842,.5651,1.9034;1.1362,.4194,1.4243;1.7536,1.226,2.5958;-2.1845,-3.5652,-.4043;-2.7624,-2.7622,-.3328;-2.6833,-4.2951,-.0248;-.8308,3.4266,2.2215;-.5722,3.617,1.2809;-1.2708,4.2206,2.5402;1.7885,-2.8758,-1.212;2.4871,-3.5332,-1.135;2.2292,-2.0386,-1.5214;-2.1235,.9519,2.4941;-1.6677,.5835,3.2763;-1.7838,1.8652,2.4241;2.3554,3.6153,-1.2532;2.7483,2.8128,-.8505;2.0618,3.3194,-2.1213;-1.0359,1.5551,-1.5207;-.811,.9612,-.7677;-.3734,1.3281,-2.2031;3.4138,1.3157,-.2119;4.3429,1.3934,.0266;2.9379,1.0774,.6226;-3.0884,-.0377,-2.5109;-2.4604,.6269,-2.1632;-2.511,-.6086,-3.0517;2.9055,-.6592,-2.121;2.1753,-.2436,-2.622;3.1159,-.0142,-1.4183;-.2338,3.899,-.3158;-.593,3.1117,-.7747;.7202,3.8661,-.5357; 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 4254 GEPOL Volume 2272.4187 GEPOL Surface-area 1724.5773 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.3s -1525.80620184 2363.98328149 -3889.78948333 -6820.83897625 2931.04949292 -0.12205144 -3041.91073553 1516.10453369 2.00639908 100.000059444277 100.000059444277 200.000118888553 -100.219247852191 -8.958347264568 -109.177595116759 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 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AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.0181,-2.6112,.8643;.7076,-2.7286,.1765;-.7834,-3.0423,.4959;.0178,-.7493,4.1454;-.3238,-.9232,.6643;-3.0701,-.8164,.4336;-1.0971,-1.4089,-3.9398;-1.2237,-1.6302,-4.8678;-.4693,-3.6278,-2.6506;.3678,-3.3967,-2.2003;-.8603,-2.2612,-3.4833;-1.1211,-3.6721,-1.9272;-.38,.0607,.6319;-1.0509,.3202,1.3074;-.5396,-.0443,4.5488;-.8493,-.3968,5.3885;-3.5849,-1.3211,-.2047;-3.4248,-.8632,-1.0665;1.0674,2.2471,3.8544;.5344,1.541,4.257;.4261,2.7374,3.302;1.1477,-1.7964,3.3235;1.6338,-1.0618,2.9094;.6873,-2.2014,2.567;.7323,.4962,-3.3938;.9318,.9862,-4.198;.1067,-.2174,-3.6644;1.9806,.5646,1.9025;1.1321,.4208,1.4229;1.7517,1.227,2.5948;-2.1858,-3.5695,-.4114;-2.7621,-2.7649,-.3398;-2.6853,-4.2993,-.0329;-.8285,3.432,2.2244;-.5717,3.6203,1.2823;-1.2672,4.2267,2.5429;1.7851,-2.8671,-1.2116;2.4838,-3.5241,-1.1334;2.2255,-2.0294,-1.5209;-2.1201,.9584,2.5004;-1.6625,.5914,3.2823;-1.7806,1.8718,2.429;2.3485,3.5984,-1.2539;2.7422,2.7987,-.8457;2.0528,3.2962,-2.1188;-1.0378,1.5511,-1.5183;-.8153,.9581,-.7633;-.3732,1.3224,-2.1988;3.4175,1.3118,-.2037;4.3469,1.391,.0333;2.9409,1.0706,.6299;-3.0802,-.0402,-2.516;-2.4515,.6227,-2.1648;-2.5016,-.6116,-3.0555;2.9004,-.6516,-2.1201;2.169,-.2356,-2.6191;3.1122,-.0085,-1.4158;-.237,3.8938,-.314;-.5987,3.1064,-.7714;.7171,3.8548,-.5335; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2365.4626128820 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 2.988e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.056 sec Total time needed 0.092 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.0181,-2.6112,.8643;.7076,-2.7286,.1765;-.7834,-3.0423,.4959;.0178,-.7493,4.1454;-.3238,-.9232,.6643;-3.0701,-.8164,.4336;-1.0971,-1.4089,-3.9398;-1.2237,-1.6302,-4.8678;-.4693,-3.6278,-2.6506;.3678,-3.3967,-2.2003;-.8603,-2.2612,-3.4833;-1.1211,-3.6721,-1.9272;-.38,.0607,.6319;-1.0509,.3202,1.3074;-.5396,-.0443,4.5488;-.8493,-.3968,5.3885;-3.5849,-1.3211,-.2047;-3.4248,-.8632,-1.0665;1.0674,2.2471,3.8544;.5344,1.541,4.257;.4261,2.7374,3.302;1.1477,-1.7964,3.3235;1.6338,-1.0618,2.9094;.6873,-2.2014,2.567;.7323,.4962,-3.3938;.9318,.9862,-4.198;.1067,-.2174,-3.6644;1.9806,.5646,1.9025;1.1321,.4208,1.4229;1.7517,1.227,2.5948;-2.1858,-3.5695,-.4114;-2.7621,-2.7649,-.3398;-2.6853,-4.2993,-.0329;-.8285,3.432,2.2244;-.5717,3.6203,1.2823;-1.2672,4.2267,2.5429;1.7851,-2.8671,-1.2116;2.4838,-3.5241,-1.1334;2.2255,-2.0294,-1.5209;-2.1201,.9584,2.5004;-1.6625,.5914,3.2823;-1.7806,1.8718,2.429;2.3485,3.5984,-1.2539;2.7422,2.7987,-.8457;2.0528,3.2962,-2.1188;-1.0378,1.5511,-1.5183;-.8153,.9581,-.7633;-.3732,1.3224,-2.1988;3.4175,1.3118,-.2037;4.3469,1.391,.0333;2.9409,1.0706,.6299;-3.0802,-.0402,-2.516;-2.4515,.6227,-2.1648;-2.5016,-.6116,-3.0555;2.9004,-.6516,-2.1201;2.169,-.2356,-2.6191;3.1122,-.0085,-1.4158;-.237,3.8938,-.314;-.5987,3.1064,-.7714;.7171,3.8548,-.5335; 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 4256 GEPOL Volume 2271.1126 GEPOL Surface-area 1722.5243 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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39 41 42 43 42 44 42 59 43 48 45 46 45 47 45 52 45 58 48 49 48 50 48 56 51 52 51 53 54 55 54 56 57 58 57 59 -0.028852018 -1525.634020173710 1.02860 0.20834 1.23694 -1.51698 -0.40701 -1.92399 -1.06686 -0.45172 -1.51858 2.74551 6.97854 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O H H H H H O H O H H H O 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 O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.0058,-2.6092,.8619;.6978,-2.7196,.1755;-.7924,-3.0446,.4907;.0279,-.7409,4.1477;-.3341,-.9214,.6696;-3.0496,-.8221,.4214;-1.0898,-1.4147,-3.9489;-1.2142,-1.637,-4.877;-.4651,-3.6286,-2.6549;.3699,-3.3917,-2.2031;-.8586,-2.2672,-3.4891;-1.1189,-3.6753,-1.933;-.3858,.0631,.6382;-1.0536,.3266,1.3162;-.526,-.0334,4.5527;-.8312,-.3829,5.3952;-3.5699,-1.3235,-.2149;-3.4088,-.8676,-1.078;1.0776,2.2504,3.8489;.544,1.5467,4.2557;.4355,2.7438,3.2998;1.144,-1.7944,3.3176;1.6291,-1.0599,2.9013;.6768,-2.1977,2.5641;.7193,.5016,-3.3888;.9148,.9993,-4.1893;.1001,-.2163,-3.6645;1.9767,.5624,1.9017;1.1268,.4211,1.4228;1.7518,1.2267,2.5944;-2.187,-3.5766,-.4243;-2.7608,-2.7697,-.3512;-2.6886,-4.3063,-.0484;-.8238,3.4402,2.2304;-.5711,3.6219,1.2851;-1.2589,4.2375,2.547;1.7789,-2.8532,-1.21;2.478,-3.5093,-1.1299;2.2188,-2.0152,-1.5201;-2.1155,.9701,2.5111;-1.6555,.6024,3.291;-1.7748,1.8829,2.4378;2.3344,3.5698,-1.2535;2.7382,2.7763,-.8417;2.0402,3.2603,-2.1161;-1.0429,1.544,-1.514;-.8199,.9526,-.7569;-.3773,1.316,-2.195;3.4219,1.3035,-.1923;4.3504,1.3862,.0473;2.9413,1.0628,.6401;-3.0679,-.0454,-2.5245;-2.4401,.6169,-2.1688;-2.4893,-.6151,-3.0661;2.8921,-.6401,-2.1187;2.1594,-.2217,-2.6137;3.1095,-.0008,-1.4123;-.2433,3.8844,-.311;-.608,3.0971,-.7665;.7104,3.8407,-.5319; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2367.7897405004 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 2.971e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.081 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:.0058,-2.6092,.8619;.6978,-2.7196,.1755;-.7924,-3.0446,.4907;.0279,-.7409,4.1477;-.3341,-.9214,.6696;-3.0496,-.8221,.4214;-1.0898,-1.4147,-3.9489;-1.2142,-1.637,-4.877;-.4651,-3.6286,-2.6549;.3699,-3.3917,-2.2031;-.8586,-2.2672,-3.4891;-1.1189,-3.6753,-1.933;-.3858,.0631,.6382;-1.0536,.3266,1.3162;-.526,-.0334,4.5527;-.8312,-.3829,5.3952;-3.5699,-1.3235,-.2149;-3.4088,-.8676,-1.078;1.0776,2.2504,3.8489;.544,1.5467,4.2557;.4355,2.7438,3.2998;1.144,-1.7944,3.3176;1.6291,-1.0599,2.9013;.6768,-2.1977,2.5641;.7193,.5016,-3.3888;.9148,.9993,-4.1893;.1001,-.2163,-3.6645;1.9767,.5624,1.9017;1.1268,.4211,1.4228;1.7518,1.2267,2.5944;-2.187,-3.5766,-.4243;-2.7608,-2.7697,-.3512;-2.6886,-4.3063,-.0484;-.8238,3.4402,2.2304;-.5711,3.6219,1.2851;-1.2589,4.2375,2.547;1.7789,-2.8532,-1.21;2.478,-3.5093,-1.1299;2.2188,-2.0152,-1.5201;-2.1155,.9701,2.5111;-1.6555,.6024,3.291;-1.7748,1.8829,2.4378;2.3344,3.5698,-1.2535;2.7382,2.7763,-.8417;2.0402,3.2603,-2.1161;-1.0429,1.544,-1.514;-.8199,.9526,-.7569;-.3773,1.316,-2.195;3.4219,1.3035,-.1923;4.3504,1.3862,.0473;2.9413,1.0628,.6401;-3.0679,-.0454,-2.5245;-2.4401,.6169,-2.1688;-2.4893,-.6151,-3.0661;2.8921,-.6401,-2.1187;2.1594,-.2217,-2.6137;3.1095,-.0008,-1.4123;-.2433,3.8844,-.311;-.608,3.0971,-.7665;.7104,3.8407,-.5319; 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 4255 GEPOL Volume 2269.0387 GEPOL Surface-area 1719.4682 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.3s -1525.80721989 2367.78974050 -3893.59696039 -6828.40729744 2934.81033704 -0.12224049 -3041.91032735 1516.10310745 2.00640069 100.000079606821 100.000079606821 200.000159213642 -100.219737274381 -8.959964019034 -109.179701293414 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 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44 42 59 43 48 45 46 45 47 45 52 45 58 48 49 48 50 48 56 51 52 51 53 54 55 54 56 57 58 57 59 -0.028931161 -1525.634075650060 1.03843 0.21526 1.25369 -1.50246 -0.40576 -1.90822 -1.05164 -0.44803 -1.49967 2.73167 6.94336 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O H H H H H O H O H H H O 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 O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-.0056,-2.6064,.8603;.6889,-2.7131,.1759;-.8023,-3.0434,.488;.0321,-.7338,4.1472;-.3449,-.9191,.6758;-3.027,-.832,.4073;-1.0838,-1.4191,-3.9568;-1.2045,-1.6414,-4.8854;-.4599,-3.6295,-2.6595;.3723,-3.3876,-2.2049;-.8508,-2.271,-3.4959;-1.1175,-3.6788,-1.941;-.3913,.066,.6458;-1.0569,.3337,1.3249;-.5132,-.0221,4.5573;-.8126,-.3683,5.4033;-3.5586,-1.3273,-.2245;-3.3993,-.8723,-1.089;1.0881,2.2543,3.8441;.5562,1.5522,4.2564;.4437,2.7502,3.2996;1.1407,-1.7919,3.314;1.6266,-1.0589,2.8956;.6696,-2.1961,2.5636;.7095,.5061,-3.3841;.8981,1.0131,-4.1806;.0973,-.2161,-3.6656;1.9757,.558,1.9026;1.1253,.4192,1.4236;1.7543,1.2264,2.5929;-2.1868,-3.584,-.4373;-2.7592,-2.7756,-.366;-2.6921,-4.3127,-.0641;-.8182,3.4466,2.2355;-.5704,3.6219,1.2872;-1.2487,4.2472,2.5504;1.7722,-2.841,-1.2079;2.4733,-3.4947,-1.125;2.2109,-2.0024,-1.5188;-2.1109,.9812,2.5219;-1.6498,.6138,3.3012;-1.7711,1.8941,2.4467;2.3255,3.5474,-1.2554;2.736,2.7604,-.8363;2.0285,3.227,-2.1128;-1.0508,1.5375,-1.5097;-.8273,.9489,-.7501;-.385,1.3103,-2.1913;3.4237,1.2958,-.1845;4.3506,1.3809,.0607;2.9386,1.056,.6467;-3.0604,-.0516,-2.5333;-2.435,.612,-2.1748;-2.4823,-.6197,-3.077;2.8862,-.6306,-2.118;2.1521,-.2095,-2.6088;3.1084,.0042,-1.4086;-.2468,3.8758,-.3093;-.6179,3.0905,-.7634;.7065,3.8255,-.5308; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2369.4227612601 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 2.960e-02 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.032 sec Total time needed 0.068 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-.0056,-2.6064,.8603;.6889,-2.7131,.1759;-.8023,-3.0434,.488;.0321,-.7338,4.1472;-.3449,-.9191,.6758;-3.027,-.832,.4073;-1.0838,-1.4191,-3.9568;-1.2045,-1.6414,-4.8854;-.4599,-3.6295,-2.6595;.3723,-3.3876,-2.2049;-.8508,-2.271,-3.4959;-1.1175,-3.6788,-1.941;-.3913,.066,.6458;-1.0569,.3337,1.3249;-.5132,-.0221,4.5573;-.8126,-.3683,5.4033;-3.5586,-1.3273,-.2245;-3.3993,-.8723,-1.089;1.0881,2.2543,3.8441;.5562,1.5522,4.2564;.4437,2.7502,3.2996;1.1407,-1.7919,3.314;1.6266,-1.0589,2.8956;.6696,-2.1961,2.5636;.7095,.5061,-3.3841;.8981,1.0131,-4.1806;.0973,-.2161,-3.6656;1.9757,.558,1.9026;1.1253,.4192,1.4236;1.7543,1.2264,2.5929;-2.1868,-3.584,-.4373;-2.7592,-2.7756,-.366;-2.6921,-4.3127,-.0641;-.8182,3.4466,2.2355;-.5704,3.6219,1.2872;-1.2487,4.2472,2.5504;1.7722,-2.841,-1.2079;2.4733,-3.4947,-1.125;2.2109,-2.0024,-1.5188;-2.1109,.9812,2.5219;-1.6498,.6138,3.3012;-1.7711,1.8941,2.4467;2.3255,3.5474,-1.2554;2.736,2.7604,-.8363;2.0285,3.227,-2.1128;-1.0508,1.5375,-1.5097;-.8273,.9489,-.7501;-.385,1.3103,-2.1913;3.4237,1.2958,-.1845;4.3506,1.3809,.0607;2.9386,1.056,.6467;-3.0604,-.0516,-2.5333;-2.435,.612,-2.1748;-2.4823,-.6197,-3.077;2.8862,-.6306,-2.118;2.1521,-.2095,-2.6088;3.1084,.0042,-1.4086;-.2468,3.8758,-.3093;-.6179,3.0905,-.7634;.7065,3.8255,-.5308; 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 4253 GEPOL Volume 2267.5081 GEPOL Surface-area 1717.3169 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.2s) Overall time for CPCM initialization 1.4s -1525.80767771 2369.42276126 -3895.23043897 -6831.65121971 2936.42078074 -0.12235983 -3041.90927384 1516.10159613 2.00640200 100.000089196990 100.000089196990 200.000178393979 -100.219945568554 -8.960674348522 -109.180619917075 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 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39 41 42 43 42 44 42 59 43 48 45 46 45 47 45 52 45 58 48 49 48 50 48 56 51 52 51 53 54 55 54 56 57 58 57 59 -0.028989770 -1525.634109949559 1.03521 0.22113 1.25634 -1.48926 -0.40335 -1.89261 -1.03710 -0.44241 -1.47951 2.71096 6.89072 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O H H H H H O H O H H H O 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 O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-.007,-2.6058,.8608;.6888,-2.7121,.1777;-.8028,-3.0439,.4886;.0336,-.7323,4.1501;-.3458,-.918,.6773;-3.0255,-.835,.4031;-1.0824,-1.4182,-3.9576;-1.2019,-1.6397,-4.8865;-.4573,-3.6293,-2.661;.3742,-3.3874,-2.2052;-.8503,-2.2703,-3.497;-1.1162,-3.6803,-1.944;-.3927,.067,.648;-1.0577,.3343,1.3277;-.5131,-.0211,4.558;-.8104,-.3646,5.4057;-3.5605,-1.3287,-.2271;-3.4018,-.8739,-1.0916;1.0903,2.2558,3.8452;.5595,1.5529,4.2569;.4465,2.7507,3.2993;1.1409,-1.7924,3.3156;1.6269,-1.059,2.8981;.6697,-2.1967,2.5657;.7114,.5071,-3.3837;.8969,1.0147,-4.1804;.0995,-.2151,-3.6651;1.9775,.5557,1.904;1.1265,.418,1.4261;1.7577,1.2252,2.5934;-2.1861,-3.5858,-.4403;-2.7588,-2.7779,-.3691;-2.6926,-4.3138,-.0674;-.8161,3.4464,2.2359;-.5688,3.6212,1.2878;-1.2457,4.2475,2.5505;1.7711,-2.8405,-1.2065;2.4729,-3.4934,-1.1223;2.21,-2.0024,-1.5181;-2.1108,.9828,2.5239;-1.6503,.6152,3.3033;-1.7716,1.8959,2.4485;2.3281,3.5491,-1.2571;2.7376,2.7628,-.8364;2.0273,3.226,-2.1122;-1.056,1.537,-1.5095;-.834,.9492,-.7493;-.3892,1.3104,-2.19;3.4216,1.2954,-.1859;4.3481,1.3788,.0613;2.9372,1.0539,.6453;-3.0648,-.0533,-2.5369;-2.4415,.6114,-2.1775;-2.4859,-.6218,-3.079;2.8875,-.6309,-2.1183;2.1537,-.2098,-2.6095;3.1086,.0034,-1.4082;-.2453,3.8749,-.31;-.6184,3.0912,-.7648;.7077,3.8249,-.5321; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2368.8874218463 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 2.964e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.081 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-.007,-2.6058,.8608;.6888,-2.7121,.1777;-.8028,-3.0439,.4886;.0336,-.7323,4.1501;-.3458,-.918,.6773;-3.0255,-.835,.4031;-1.0824,-1.4182,-3.9576;-1.2019,-1.6397,-4.8865;-.4573,-3.6293,-2.661;.3742,-3.3874,-2.2052;-.8503,-2.2703,-3.497;-1.1162,-3.6803,-1.944;-.3927,.067,.648;-1.0577,.3343,1.3277;-.5131,-.0211,4.558;-.8104,-.3646,5.4057;-3.5605,-1.3287,-.2271;-3.4018,-.8739,-1.0916;1.0903,2.2558,3.8452;.5595,1.5529,4.2569;.4465,2.7507,3.2993;1.1409,-1.7924,3.3156;1.6269,-1.059,2.8981;.6697,-2.1967,2.5657;.7114,.5071,-3.3837;.8969,1.0147,-4.1804;.0995,-.2151,-3.6651;1.9775,.5557,1.904;1.1265,.418,1.4261;1.7577,1.2252,2.5934;-2.1861,-3.5858,-.4403;-2.7588,-2.7779,-.3691;-2.6926,-4.3138,-.0674;-.8161,3.4464,2.2359;-.5688,3.6212,1.2878;-1.2457,4.2475,2.5505;1.7711,-2.8405,-1.2065;2.4729,-3.4934,-1.1223;2.21,-2.0024,-1.5181;-2.1108,.9828,2.5239;-1.6503,.6152,3.3033;-1.7716,1.8959,2.4485;2.3281,3.5491,-1.2571;2.7376,2.7628,-.8364;2.0273,3.226,-2.1122;-1.056,1.537,-1.5095;-.834,.9492,-.7493;-.3892,1.3104,-2.19;3.4216,1.2954,-.1859;4.3481,1.3788,.0613;2.9372,1.0539,.6453;-3.0648,-.0533,-2.5369;-2.4415,.6114,-2.1775;-2.4859,-.6218,-3.079;2.8875,-.6309,-2.1183;2.1537,-.2098,-2.6095;3.1086,.0034,-1.4082;-.2453,3.8749,-.31;-.6184,3.0912,-.7648;.7077,3.8249,-.5321; 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 4252 GEPOL Volume 2267.6272 GEPOL Surface-area 1717.7021 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.2s -1525.80759222 2368.88742185 -3894.69501407 -6830.56976343 2935.87474936 -0.12241221 -3041.91427549 1516.10668327 2.00639857 100.000089722737 100.000089722737 200.000179445474 -100.220510188864 -8.960512422767 -109.181022611630 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 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AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-.0121,-2.6048,.8632;.6855,-2.7078,.1816;-.8051,-3.0457,.4894;.0328,-.7285,4.1536;-.3532,-.9154,.6855;-3.0206,-.8424,.3897;-1.0785,-1.417,-3.9615;-1.1928,-1.6371,-4.8913;-.4491,-3.6295,-2.6662;.3798,-3.3857,-2.2067;-.844,-2.2688,-3.5017;-1.1108,-3.6836,-1.9524;-.3989,.0694,.6556;-1.0621,.3385,1.336;-.5075,-.0144,4.564;-.8008,-.355,5.4142;-3.5629,-1.3341,-.2356;-3.4075,-.8803,-1.1012;1.0999,2.2594,3.8459;.5695,1.5582,4.2603;.4556,2.7542,3.3007;1.1412,-1.7938,3.3218;1.6279,-1.0615,2.9031;.6676,-2.1979,2.5738;.7127,.5116,-3.381;.8927,1.0225,-4.1767;.1031,-.2112,-3.6642;1.9799,.5492,1.9066;1.1273,.4149,1.4318;1.7649,1.221,2.5945;-2.1849,-3.5929,-.4502;-2.7584,-2.786,-.381;-2.6948,-4.3199,-.0799;-.8088,3.4483,2.2377;-.5639,3.6201,1.2894;-1.2347,4.2519,2.551;1.7686,-2.8375,-1.2017;2.4717,-3.4887,-1.1143;2.2079,-2.0004,-1.5153;-2.1104,.9891,2.5336;-1.6485,.622,3.3124;-1.7697,1.9016,2.4552;2.3309,3.5491,-1.2612;2.7424,2.7651,-.8394;2.0282,3.2215,-2.1139;-1.0723,1.534,-1.5071;-.8488,.9475,-.7473;-.4042,1.3108,-2.1865;3.4184,1.2921,-.1871;4.3438,1.3737,.0652;2.9336,1.0499,.6438;-3.0772,-.0595,-2.5485;-2.4577,.6072,-2.1876;-2.4958,-.626,-3.0894;2.889,-.6309,-2.1195;2.1561,-.2082,-2.6104;3.1112,.0031,-1.4095;-.2437,3.8727,-.3125;-.6206,3.0901,-.7649;.7087,3.8216,-.5355; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2367.3596433645 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 2.971e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.081 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-.0121,-2.6048,.8632;.6855,-2.7078,.1816;-.8051,-3.0457,.4894;.0328,-.7285,4.1536;-.3532,-.9154,.6855;-3.0206,-.8424,.3897;-1.0785,-1.417,-3.9615;-1.1928,-1.6371,-4.8913;-.4491,-3.6295,-2.6662;.3798,-3.3857,-2.2067;-.844,-2.2688,-3.5017;-1.1108,-3.6836,-1.9524;-.3989,.0694,.6556;-1.0621,.3385,1.336;-.5075,-.0144,4.564;-.8008,-.355,5.4142;-3.5629,-1.3341,-.2356;-3.4075,-.8803,-1.1012;1.0999,2.2594,3.8459;.5695,1.5582,4.2603;.4556,2.7542,3.3007;1.1412,-1.7938,3.3218;1.6279,-1.0615,2.9031;.6676,-2.1979,2.5738;.7127,.5116,-3.381;.8927,1.0225,-4.1767;.1031,-.2112,-3.6642;1.9799,.5492,1.9066;1.1273,.4149,1.4318;1.7649,1.221,2.5945;-2.1849,-3.5929,-.4502;-2.7584,-2.786,-.381;-2.6948,-4.3199,-.0799;-.8088,3.4483,2.2377;-.5639,3.6201,1.2894;-1.2347,4.2519,2.551;1.7686,-2.8375,-1.2017;2.4717,-3.4887,-1.1143;2.2079,-2.0004,-1.5153;-2.1104,.9891,2.5336;-1.6485,.622,3.3124;-1.7697,1.9016,2.4552;2.3309,3.5491,-1.2612;2.7424,2.7651,-.8394;2.0282,3.2215,-2.1139;-1.0723,1.534,-1.5071;-.8488,.9475,-.7473;-.4042,1.3108,-2.1865;3.4184,1.2921,-.1871;4.3438,1.3737,.0652;2.9336,1.0499,.6438;-3.0772,-.0595,-2.5485;-2.4577,.6072,-2.1876;-2.4958,-.626,-3.0894;2.889,-.6309,-2.1195;2.1561,-.2082,-2.6104;3.1112,.0031,-1.4095;-.2437,3.8727,-.3125;-.6206,3.0901,-.7649;.7087,3.8216,-.5355; 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 4254 GEPOL Volume 2268.4811 GEPOL Surface-area 1719.0100 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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40 39 41 42 43 42 44 42 59 43 48 45 46 45 47 45 52 45 58 48 49 48 50 48 56 51 52 51 53 54 55 54 56 57 58 57 59 -0.028934209 -1525.634155650624 1.03783 0.22417 1.26200 -1.47836 -0.39237 -1.87073 -1.02415 -0.43148 -1.45563 2.68535 6.82562 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O H H H H H O H O H H H O 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 O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-.0119,-2.6052,.8646;.6848,-2.7095,.1823;-.8049,-3.0454,.4902;.0359,-.7274,4.1586;-.354,-.9151,.6858;-3.0252,-.8424,.3882;-1.0784,-1.4158,-3.9617;-1.1921,-1.6362,-4.8915;-.4473,-3.6292,-2.6674;.3815,-3.386,-2.2073;-.8436,-2.2674,-3.5021;-1.1085,-3.6837,-1.9532;-.4003,.0695,.6559;-1.0627,.3379,1.3374;-.5085,-.0146,4.5653;-.8028,-.3547,5.4153;-3.5652,-1.3359,-.2375;-3.4114,-.8817,-1.103;1.1017,2.2596,3.8477;.5699,1.5585,4.2606;.4584,2.754,3.3012;1.1415,-1.7948,3.3247;1.6281,-1.0629,2.9053;.668,-2.1986,2.5764;.7136,.5128,-3.3806;.8957,1.0225,-4.1765;.1033,-.2094,-3.6638;1.9794,.549,1.9069;1.1269,.4143,1.4322;1.7641,1.2209,2.5945;-2.1849,-3.5943,-.4514;-2.7588,-2.788,-.3816;-2.6941,-4.322,-.0814;-.8065,3.4488,2.2377;-.5622,3.6213,1.2894;-1.233,4.252,2.5513;1.7699,-2.8382,-1.2003;2.4722,-3.4902,-1.1134;2.2097,-2.0017,-1.5146;-2.1108,.9897,2.5348;-1.6491,.6221,3.3135;-1.7688,1.9017,2.4573;2.3335,3.5527,-1.2625;2.7399,2.7665,-.8401;2.0327,3.2269,-2.1166;-1.0757,1.5347,-1.5076;-.8532,.9483,-.7475;-.4061,1.311,-2.1849;3.4185,1.2925,-.1879;4.3444,1.3739,.0625;2.9351,1.0489,.643;-3.0821,-.0601,-2.5515;-2.4625,.6057,-2.1894;-2.4991,-.6264,-3.0909;2.8904,-.6324,-2.1203;2.1574,-.2105,-2.6117;3.1108,.0026,-1.4105;-.2429,3.8738,-.3135;-.6197,3.0906,-.7648;.7094,3.8231,-.5377; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2366.4886651510 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 2.977e-02 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.085 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-.0119,-2.6052,.8646;.6848,-2.7095,.1823;-.8049,-3.0454,.4902;.0359,-.7274,4.1586;-.354,-.9151,.6858;-3.0252,-.8424,.3882;-1.0784,-1.4158,-3.9617;-1.1921,-1.6362,-4.8915;-.4473,-3.6292,-2.6674;.3815,-3.386,-2.2073;-.8436,-2.2674,-3.5021;-1.1085,-3.6837,-1.9532;-.4003,.0695,.6559;-1.0627,.3379,1.3374;-.5085,-.0146,4.5653;-.8028,-.3547,5.4153;-3.5652,-1.3359,-.2375;-3.4114,-.8817,-1.103;1.1017,2.2596,3.8477;.5699,1.5585,4.2606;.4584,2.754,3.3012;1.1415,-1.7948,3.3247;1.6281,-1.0629,2.9053;.668,-2.1986,2.5764;.7136,.5128,-3.3806;.8957,1.0225,-4.1765;.1033,-.2094,-3.6638;1.9794,.549,1.9069;1.1269,.4143,1.4322;1.7641,1.2209,2.5945;-2.1849,-3.5943,-.4514;-2.7588,-2.788,-.3816;-2.6941,-4.322,-.0814;-.8065,3.4488,2.2377;-.5622,3.6213,1.2894;-1.233,4.252,2.5513;1.7699,-2.8382,-1.2003;2.4722,-3.4902,-1.1134;2.2097,-2.0017,-1.5146;-2.1108,.9897,2.5348;-1.6491,.6221,3.3135;-1.7688,1.9017,2.4573;2.3335,3.5527,-1.2625;2.7399,2.7665,-.8401;2.0327,3.2269,-2.1166;-1.0757,1.5347,-1.5076;-.8532,.9483,-.7475;-.4061,1.311,-2.1849;3.4185,1.2925,-.1879;4.3444,1.3739,.0625;2.9351,1.0489,.643;-3.0821,-.0601,-2.5515;-2.4625,.6057,-2.1894;-2.4991,-.6264,-3.0909;2.8904,-.6324,-2.1203;2.1574,-.2105,-2.6117;3.1108,.0026,-1.4105;-.2429,3.8738,-.3135;-.6197,3.0906,-.7648;.7094,3.8231,-.5377; 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 4254 GEPOL Volume 2268.9797 GEPOL Surface-area 1719.7782 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.3s -1525.80714659 2366.48866515 -3892.29581174 -6825.74380362 2933.44799187 -0.12270352 -3041.91677789 1516.10963130 2.00639632 100.000093590920 100.000093590920 200.000187181841 -100.220571646163 -8.959702434951 -109.180274081114 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 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46 45 47 45 52 45 58 48 49 48 50 48 56 51 52 51 53 54 55 54 56 57 58 57 59 -0.028909645 -1525.634155902541 1.03901 0.22399 1.26300 -1.48273 -0.39109 -1.87381 -1.02229 -0.43034 -1.45263 2.68635 6.82816 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O H H H H H O H O H H H O 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 O H H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 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 1 2 2 1 2 2 1 2 2 1 2 2 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-.0119,-2.6052,.8646;.6848,-2.7095,.1823;-.8049,-3.0454,.4902;.0359,-.7274,4.1586;-.354,-.9151,.6858;-3.0252,-.8424,.3882;-1.0784,-1.4158,-3.9617;-1.1921,-1.6362,-4.8915;-.4473,-3.6292,-2.6674;.3815,-3.386,-2.2073;-.8436,-2.2674,-3.5021;-1.1085,-3.6837,-1.9532;-.4003,.0695,.6559;-1.0627,.3379,1.3374;-.5085,-.0146,4.5653;-.8028,-.3547,5.4153;-3.5652,-1.3359,-.2375;-3.4114,-.8817,-1.103;1.1017,2.2596,3.8477;.5699,1.5585,4.2606;.4584,2.754,3.3012;1.1415,-1.7948,3.3247;1.6281,-1.0629,2.9053;.668,-2.1986,2.5764;.7136,.5128,-3.3806;.8957,1.0225,-4.1765;.1033,-.2094,-3.6638;1.9794,.549,1.9069;1.1269,.4143,1.4322;1.7641,1.2209,2.5945;-2.1849,-3.5943,-.4514;-2.7588,-2.788,-.3816;-2.6941,-4.322,-.0814;-.8065,3.4488,2.2377;-.5622,3.6213,1.2894;-1.233,4.252,2.5513;1.7699,-2.8382,-1.2003;2.4722,-3.4902,-1.1134;2.2097,-2.0017,-1.5146;-2.1108,.9897,2.5348;-1.6491,.6221,3.3135;-1.7688,1.9017,2.4573;2.3335,3.5527,-1.2625;2.7399,2.7665,-.8401;2.0327,3.2269,-2.1166;-1.0757,1.5347,-1.5076;-.8532,.9483,-.7475;-.4061,1.311,-2.1849;3.4185,1.2925,-.1879;4.3444,1.3739,.0625;2.9351,1.0489,.643;-3.0821,-.0601,-2.5515;-2.4625,.6057,-2.1894;-2.4991,-.6264,-3.0909;2.8904,-.6324,-2.1203;2.1574,-.2105,-2.6117;3.1108,.0026,-1.4105;-.2429,3.8738,-.3135;-.6197,3.0906,-.7648;.7094,3.8231,-.5377; 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 1420 RIJ-ON(X) (HFX calculated with O(N)) on functions 1420 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 380 ENuc 2366.4886651510 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 2.977e-02 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.058 sec Total time needed 0.093 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 319.988 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58/rA:60nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;;s28;s28;;s31;s31;;s34;s34;;s37;s37;;s40;s40;;s43;s43;;s46;s46;;s49;s49;;s52;s52;;s55;s55;;s58;s58;/rC:-.0119,-2.6052,.8646;.6848,-2.7095,.1823;-.8049,-3.0454,.4902;.0359,-.7274,4.1586;-.354,-.9151,.6858;-3.0252,-.8424,.3882;-1.0784,-1.4158,-3.9617;-1.1921,-1.6362,-4.8915;-.4473,-3.6292,-2.6674;.3815,-3.386,-2.2073;-.8436,-2.2674,-3.5021;-1.1085,-3.6837,-1.9532;-.4003,.0695,.6559;-1.0627,.3379,1.3374;-.5085,-.0146,4.5653;-.8028,-.3547,5.4153;-3.5652,-1.3359,-.2375;-3.4114,-.8817,-1.103;1.1017,2.2596,3.8477;.5699,1.5585,4.2606;.4584,2.754,3.3012;1.1415,-1.7948,3.3247;1.6281,-1.0629,2.9053;.668,-2.1986,2.5764;.7136,.5128,-3.3806;.8957,1.0225,-4.1765;.1033,-.2094,-3.6638;1.9794,.549,1.9069;1.1269,.4143,1.4322;1.7641,1.2209,2.5945;-2.1849,-3.5943,-.4514;-2.7588,-2.788,-.3816;-2.6941,-4.322,-.0814;-.8065,3.4488,2.2377;-.5622,3.6213,1.2894;-1.233,4.252,2.5513;1.7699,-2.8382,-1.2003;2.4722,-3.4902,-1.1134;2.2097,-2.0017,-1.5146;-2.1108,.9897,2.5348;-1.6491,.6221,3.3135;-1.7688,1.9017,2.4573;2.3335,3.5527,-1.2625;2.7399,2.7665,-.8401;2.0327,3.2269,-2.1166;-1.0757,1.5347,-1.5076;-.8532,.9483,-.7475;-.4061,1.311,-2.1849;3.4185,1.2925,-.1879;4.3444,1.3739,.0625;2.9351,1.0489,.643;-3.0821,-.0601,-2.5515;-2.4625,.6057,-2.1894;-2.4991,-.6264,-3.0909;2.8904,-.6324,-2.1203;2.1574,-.2105,-2.6117;3.1108,.0026,-1.4105;-.2429,3.8738,-.3135;-.6197,3.0906,-.7648;.7094,3.8231,-.5377; 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 4254 GEPOL Volume 2268.9797 GEPOL Surface-area 1719.7782 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.3s -1525.80720613 2366.48866515 -3892.29587128 -6825.74613402 2933.45026274 -0.12265873 -3041.91928407 1516.11207794 2.00639473 100.000093620245 100.000093620245 200.000187240491 -100.220577655415 -8.959693037303 -109.180270692717 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 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