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 60 61 62 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 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 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/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;;s61;s61;/rC:-.5241,-3.0796,1.6093;.439,-2.9804,1.4729;-.9316,-2.7474,.7911;.3706,3.1358,1.7924;1.9325,3.8055,-1.5977;3.389,-2.2106,-1.5677;-1.0088,2.4147,2.7587;-.443,1.7074,3.1825;-3.2276,.2921,3.4198;-2.5765,-.4312,3.5324;-1.1734,3.0722,3.4441;-2.6767,1.0769,3.2991;1.4847,3.0174,-1.2721;1.3095,3.2039,-.3181;1.1898,3.466,1.3722;1.8755,2.8718,1.6989;3.0146,-3.0644,-1.2549;2.1724,-3.1294,-1.7439;1.9387,-.032,1.4799;1.1648,.0552,.8753;2.1308,-.9965,1.4681;-1.2464,-1.5869,3.6703;-.9882,-2.149,2.8914;-1.2653,-2.176,4.4308;-1.4043,.9322,-3.7654;-1.3339,1.7573,-3.214;-1.6331,1.2221,-4.6543;2.2111,-2.7172,1.2334;2.8104,-3.2003,1.811;2.5379,-2.8661,.3033;.586,-2.8037,-2.6076;.7318,-1.8459,-2.8067;.42,-3.2253,-3.4569;-3.9101,-.0192,.8267;-3.7246,.0576,1.793;-3.4186,-.8002,.5529;.5225,.5224,3.7678;-.0753,-.2523,3.8059;1.1023,.3364,2.9978;-3.1602,-.7096,-2.4575;-3.6092,-.1284,-1.8363;-2.5504,-.1194,-2.9503;-.0759,.1169,-.3051;-.5651,-.7253,-.4023;-.7694,.799,-.1634;-1.1605,3.0429,-2.1791;-.2107,3.0462,-1.9442;-1.5927,2.7234,-1.3658;-1.5036,-2.2381,-.9065;-2.1428,-1.7179,-1.445;-.822,-2.5442,-1.5385;.9603,-.1472,-2.8851;.7241,.0558,-1.9573;.2024,.2139,-3.3882;3.8307,-.6575,-2.2932;3.8018,.004,-1.5641;3.0007,-.4985,-2.7631;3.5922,1.2211,-.3476;3.0824,.7637,.3526;2.9371,1.8083,-.7617;-2.0934,1.9136,.1968;-2.8006,1.2466,.3549;-1.7907,2.1816,1.0823; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2625.2590425715 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 2.904e-02 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.317 sec Total time needed 0.364 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/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;;s61;s61;/rC:-.5241,-3.0796,1.6093;.439,-2.9804,1.4729;-.9316,-2.7474,.7911;.3706,3.1358,1.7924;1.9325,3.8055,-1.5977;3.389,-2.2106,-1.5677;-1.0088,2.4147,2.7587;-.443,1.7074,3.1825;-3.2276,.2921,3.4198;-2.5765,-.4312,3.5324;-1.1734,3.0722,3.4441;-2.6767,1.0769,3.2991;1.4847,3.0174,-1.2721;1.3095,3.2039,-.3181;1.1898,3.466,1.3722;1.8755,2.8718,1.6989;3.0146,-3.0644,-1.2549;2.1724,-3.1294,-1.7439;1.9387,-.032,1.4799;1.1648,.0552,.8753;2.1308,-.9965,1.4681;-1.2464,-1.5869,3.6703;-.9882,-2.149,2.8914;-1.2653,-2.176,4.4308;-1.4043,.9322,-3.7654;-1.3339,1.7573,-3.214;-1.6331,1.2221,-4.6543;2.2111,-2.7172,1.2334;2.8104,-3.2003,1.811;2.5379,-2.8661,.3033;.586,-2.8037,-2.6076;.7318,-1.8459,-2.8067;.42,-3.2253,-3.4569;-3.9101,-.0192,.8267;-3.7246,.0576,1.793;-3.4186,-.8002,.5529;.5225,.5224,3.7678;-.0753,-.2523,3.8059;1.1023,.3364,2.9978;-3.1602,-.7096,-2.4575;-3.6092,-.1284,-1.8363;-2.5504,-.1194,-2.9503;-.0759,.1169,-.3051;-.5651,-.7253,-.4023;-.7694,.799,-.1634;-1.1605,3.0429,-2.1791;-.2107,3.0462,-1.9442;-1.5927,2.7234,-1.3658;-1.5036,-2.2381,-.9065;-2.1428,-1.7179,-1.445;-.822,-2.5442,-1.5385;.9603,-.1472,-2.8851;.7241,.0558,-1.9573;.2024,.2139,-3.3882;3.8307,-.6575,-2.2932;3.8018,.004,-1.5641;3.0007,-.4985,-2.7631;3.5922,1.2211,-.3476;3.0824,.7637,.3526;2.9371,1.8083,-.7617;-2.0934,1.9136,.1968;-2.8006,1.2466,.3549;-1.7907,2.1816,1.0823; 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 4474 GEPOL Volume 2395.0961 GEPOL Surface-area 1813.7440 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1602.09649365 2625.25904257 -4227.35553622 -7445.64218726 3218.28665104 -0.13445098 -3193.96483707 1591.86834342 2.00642525 104.999864698942 104.999864698942 209.999729397884 -105.220469533998 -9.404171809937 -114.624641343935 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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0.7998 0.7645 1.6894 0.8017 0.7646 1.6865 0.7648 0.8016 1.6928 0.8024 0.7647 1.6267 0.8166 0.7833 1.5971 0.8149 0.8158 1.6268 0.7813 0.8107 1.6540 0.8183 0.8137 1.6093 0.8156 0.8055 1.6273 0.8114 0.8124 1.6444 0.8135 0.8082 1.6027 0.8229 0.8091 1.6004 0.8183 0.8235 1.6532 0.8140 0.7973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6803 0.6951 0.1815 0.1292 0.1039 0.1289 0.6760 0.7667 0.6677 0.1583 0.5984 0.7600 0.1015 0.1968 0.6745 0.7389 0.1655 0.1323 0.6397 0.1310 0.1107 0.1584 0.7670 0.6915 0.1909 0.1236 0.6478 0.6581 0.1432 0.1406 0.1487 0.1461 0.6148 0.7628 0.1346 0.6130 0.7620 0.1415 0.1312 0.1838 0.7627 0.6077 0.6292 0.7629 0.1373 0.1655 0.6497 0.7677 0.1620 0.6772 0.6713 0.7677 0.6669 0.1559 0.6647 0.6496 0.1260 0.1413 0.1542 0.6832 0.6931 0.1102 0.6484 0.6720 0.6800 0.6742 0.6632 0.7370 0.1612 0.6766 0.7096 0.6461 0.6866 0 1 0 2 0 22 1 27 2 48 3 6 3 14 4 12 5 16 5 54 6 7 6 10 6 62 7 36 8 9 8 11 8 34 9 21 12 13 12 46 12 59 13 14 14 15 16 17 16 29 17 30 18 19 18 20 18 38 18 58 19 42 20 27 21 22 21 23 21 37 24 25 24 26 24 41 24 53 25 45 27 28 27 29 30 31 30 32 30 50 31 51 33 34 33 35 33 61 36 37 36 38 39 40 39 41 39 49 42 43 42 44 42 52 43 48 44 60 45 46 45 47 47 60 48 49 48 50 51 52 51 53 54 55 54 56 55 57 57 58 57 59 60 61 60 62 -0.032455538 -1601.916474884639 -0.82424 -0.38167 -1.20591 0.52650 0.14794 0.67445 0.30967 0.04720 0.35688 1.42704 3.62726 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 60 61 62 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 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 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/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;;s61;s61;/rC:-.5246,-3.0827,1.6092;.4385,-2.9833,1.4731;-.9318,-2.7494,.7916;.3771,3.134,1.7935;1.933,3.8037,-1.6014;3.3892,-2.2107,-1.5664;-1.0052,2.4172,2.758;-.4441,1.707,3.182;-3.2284,.291,3.4213;-2.5768,-.4321,3.5326;-1.1752,3.0704,3.445;-2.6779,1.076,3.3001;1.4848,3.0172,-1.2728;1.312,3.2069,-.3194;1.1931,3.4672,1.3709;1.8823,2.8802,1.6988;3.0153,-3.065,-1.2548;2.1734,-3.1296,-1.7442;1.9386,-.0309,1.4796;1.1648,.0563,.8752;2.1308,-.9953,1.4675;-1.2463,-1.5881,3.6694;-.9886,-2.1509,2.891;-1.266,-2.1768,4.4303;-1.4046,.9318,-3.766;-1.338,1.7566,-3.2139;-1.6329,1.2216,-4.6549;2.2102,-2.7171,1.2339;2.809,-3.2004,1.8117;2.5381,-2.8655,.3042;.5861,-2.8041,-2.609;.7319,-1.8464,-2.8077;.4197,-3.2251,-3.4584;-3.9113,-.0179,.8274;-3.7252,.0568,1.7936;-3.4192,-.7978,.5514;.5227,.5223,3.7684;-.0748,-.2527,3.8068;1.1024,.3361,2.9987;-3.1616,-.7112,-2.4585;-3.6114,-.1294,-1.8384;-2.5517,-.1213,-2.9514;-.077,.1162,-.3047;-.5655,-.7264,-.4024;-.7713,.7976,-.1634;-1.1613,3.0434,-2.1795;-.2117,3.0463,-1.9447;-1.5932,2.7241,-1.366;-1.5036,-2.2383,-.907;-2.1436,-1.719,-1.4452;-.8222,-2.5441,-1.5395;.9605,-.1465,-2.8848;.7232,.056,-1.9575;.203,.2142,-3.3885;3.8315,-.6566,-2.2908;3.8007,.004,-1.5613;3.0024,-.4978,-2.7622;3.593,1.2232,-.3459;3.0823,.7643,.3526;2.938,1.8096,-.7605;-2.0939,1.9147,.1979;-2.802,1.2485,.3563;-1.7899,2.182,1.0831; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2624.7525602848 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 2.905e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.118 sec Total time needed 0.159 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/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;;s61;s61;/rC:-.5246,-3.0827,1.6092;.4385,-2.9833,1.4731;-.9318,-2.7494,.7916;.3771,3.134,1.7935;1.933,3.8037,-1.6014;3.3892,-2.2107,-1.5664;-1.0052,2.4172,2.758;-.4441,1.707,3.182;-3.2284,.291,3.4213;-2.5768,-.4321,3.5326;-1.1752,3.0704,3.445;-2.6779,1.076,3.3001;1.4848,3.0172,-1.2728;1.312,3.2069,-.3194;1.1931,3.4672,1.3709;1.8823,2.8802,1.6988;3.0153,-3.065,-1.2548;2.1734,-3.1296,-1.7442;1.9386,-.0309,1.4796;1.1648,.0563,.8752;2.1308,-.9953,1.4675;-1.2463,-1.5881,3.6694;-.9886,-2.1509,2.891;-1.266,-2.1768,4.4303;-1.4046,.9318,-3.766;-1.338,1.7566,-3.2139;-1.6329,1.2216,-4.6549;2.2102,-2.7171,1.2339;2.809,-3.2004,1.8117;2.5381,-2.8655,.3042;.5861,-2.8041,-2.609;.7319,-1.8464,-2.8077;.4197,-3.2251,-3.4584;-3.9113,-.0179,.8274;-3.7252,.0568,1.7936;-3.4192,-.7978,.5514;.5227,.5223,3.7684;-.0748,-.2527,3.8068;1.1024,.3361,2.9987;-3.1616,-.7112,-2.4585;-3.6114,-.1294,-1.8384;-2.5517,-.1213,-2.9514;-.077,.1162,-.3047;-.5655,-.7264,-.4024;-.7713,.7976,-.1634;-1.1613,3.0434,-2.1795;-.2117,3.0463,-1.9447;-1.5932,2.7241,-1.366;-1.5036,-2.2383,-.907;-2.1436,-1.719,-1.4452;-.8222,-2.5441,-1.5395;.9605,-.1465,-2.8848;.7232,.056,-1.9575;.203,.2142,-3.3885;3.8315,-.6566,-2.2908;3.8007,.004,-1.5613;3.0024,-.4978,-2.7622;3.593,1.2232,-.3459;3.0823,.7643,.3526;2.938,1.8096,-.7605;-2.0939,1.9147,.1979;-2.802,1.2485,.3563;-1.7899,2.182,1.0831; 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 4474 GEPOL Volume 2395.2351 GEPOL Surface-area 1814.3156 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s -1602.09632495 2624.75256028 -4226.84888523 -7444.63661571 3217.78773048 -0.13450539 -3193.97554305 1591.87921811 2.00641827 104.999861798443 104.999861798443 209.999723596885 -105.221823703569 -9.404072809674 -114.625896513243 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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52 53 54 55 56 57 58 59 60 61 62 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 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 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/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;;s61;s61;/rC:-.5258,-3.0928,1.6094;.4372,-2.9929,1.4737;-.9324,-2.7585,.7923;.3926,3.1384,1.7961;1.934,3.8026,-1.6069;3.3906,-2.2115,-1.5629;-.997,2.4205,2.7566;-.4363,1.7125,3.1815;-3.2302,.2877,3.4242;-2.5779,-.435,3.5341;-1.1774,3.0697,3.4434;-2.6804,1.0731,3.3041;1.485,3.0178,-1.2764;1.3165,3.2085,-.3228;1.2044,3.4736,1.3685;1.8984,2.8957,1.697;3.017,-3.0664,-1.2538;2.1763,-3.1306,-1.7448;1.9383,-.0279,1.4784;1.1645,.0598,.8745;2.1297,-.9923,1.4664;-1.2474,-1.5924,3.6669;-.9899,-2.156,2.8895;-1.268,-2.1804,4.4283;-1.4086,.9303,-3.7675;-1.3372,1.7556,-3.2177;-1.6347,1.2197,-4.657;2.2078,-2.7164,1.2356;2.806,-3.1998,1.8139;2.5355,-2.8669,.3068;.5865,-2.8049,-2.6128;.7328,-1.8475,-2.8108;.4196,-3.2246,-3.4628;-3.9144,-.0146,.8276;-3.7289,.0582,1.7937;-3.4205,-.7926,.5495;.5233,.5195,3.7711;-.0747,-.2547,3.8073;1.1026,.3352,3.0011;-3.1669,-.7162,-2.4617;-3.6183,-.1344,-1.8428;-2.5572,-.1259,-2.9537;-.0804,.1145,-.3042;-.5684,-.7285,-.4024;-.7751,.795,-.1621;-1.1653,3.0443,-2.1799;-.2158,3.048,-1.9453;-1.596,2.725,-1.366;-1.5033,-2.2391,-.9088;-2.145,-1.722,-1.4467;-.8224,-2.5445,-1.5421;.9605,-.1445,-2.885;.7221,.0566,-1.958;.2028,.2152,-3.3887;3.8331,-.6549,-2.284;3.8025,.0076,-1.5566;3.0055,-.4953,-2.7574;3.5947,1.2281,-.3414;3.0828,.7694,.3563;2.9397,1.8131,-.7574;-2.0956,1.9174,.2011;-2.8051,1.2525,.3596;-1.789,2.1828,1.086; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2623.1519752354 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 2.911e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.148 sec Total time needed 0.188 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/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;;s61;s61;/rC:-.5258,-3.0928,1.6094;.4372,-2.9929,1.4737;-.9324,-2.7585,.7923;.3926,3.1384,1.7961;1.934,3.8026,-1.6069;3.3906,-2.2115,-1.5629;-.997,2.4205,2.7566;-.4363,1.7125,3.1815;-3.2302,.2877,3.4242;-2.5779,-.435,3.5341;-1.1774,3.0697,3.4434;-2.6804,1.0731,3.3041;1.485,3.0178,-1.2764;1.3165,3.2085,-.3228;1.2044,3.4736,1.3685;1.8984,2.8957,1.697;3.017,-3.0664,-1.2538;2.1763,-3.1306,-1.7448;1.9383,-.0279,1.4784;1.1645,.0598,.8745;2.1297,-.9923,1.4664;-1.2474,-1.5924,3.6669;-.9899,-2.156,2.8895;-1.268,-2.1804,4.4283;-1.4086,.9303,-3.7675;-1.3372,1.7556,-3.2177;-1.6347,1.2197,-4.657;2.2078,-2.7164,1.2356;2.806,-3.1998,1.8139;2.5355,-2.8669,.3068;.5865,-2.8049,-2.6128;.7328,-1.8475,-2.8108;.4196,-3.2246,-3.4628;-3.9144,-.0146,.8276;-3.7289,.0582,1.7937;-3.4205,-.7926,.5495;.5233,.5195,3.7711;-.0747,-.2547,3.8073;1.1026,.3352,3.0011;-3.1669,-.7162,-2.4617;-3.6183,-.1344,-1.8428;-2.5572,-.1259,-2.9537;-.0804,.1145,-.3042;-.5684,-.7285,-.4024;-.7751,.795,-.1621;-1.1653,3.0443,-2.1799;-.2158,3.048,-1.9453;-1.596,2.725,-1.366;-1.5033,-2.2391,-.9088;-2.145,-1.722,-1.4467;-.8224,-2.5445,-1.5421;.9605,-.1445,-2.885;.7221,.0566,-1.958;.2028,.2152,-3.3887;3.8331,-.6549,-2.284;3.8025,.0076,-1.5566;3.0055,-.4953,-2.7574;3.5947,1.2281,-.3414;3.0828,.7694,.3563;2.9397,1.8131,-.7574;-2.0956,1.9174,.2011;-2.8051,1.2525,.3596;-1.789,2.1828,1.086; 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 4474 GEPOL Volume 2396.1921 GEPOL Surface-area 1816.3825 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.7s) Overall time for CPCM initialization 1.8s -1602.09591935 2623.15197524 -4225.24789458 -7441.46139843 3216.21350385 -0.13446518 -3193.98781816 1591.89189881 2.00641000 104.999854808950 104.999854808950 209.999709617899 -105.223295884759 -9.403616219929 -114.626912104688 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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52 53 54 55 56 57 58 59 60 61 62 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 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 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/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;;s61;s61;/rC:-.5266,-3.1009,1.6094;.4363,-2.9996,1.474;-.9331,-2.7667,.7923;.4036,3.1441,1.7956;1.9347,3.8017,-1.6122;3.3918,-2.212,-1.5613;-.989,2.4252,2.754;-.4378,1.7112,3.1806;-3.2312,.285,3.4264;-2.5787,-.4378,3.5341;-1.1742,3.071,3.443;-2.6818,1.0705,3.3069;1.4855,3.0184,-1.2781;1.3198,3.2122,-.3247;1.2147,3.481,1.3682;1.9108,2.9043,1.6953;3.0182,-3.0671,-1.253;2.1781,-3.1316,-1.7445;1.9379,-.0261,1.4775;1.1634,.061,.8744;2.1289,-.9904,1.4663;-1.2479,-1.5955,3.6651;-.9908,-2.1603,2.8885;-1.2695,-2.1829,4.4269;-1.4104,.929,-3.7687;-1.3442,1.7536,-3.2177;-1.6363,1.2187,-4.6582;2.2057,-2.7162,1.237;2.8039,-3.1993,1.8156;2.5346,-2.8663,.3088;.5871,-2.8051,-2.6154;.733,-1.8478,-2.8128;.42,-3.2242,-3.4658;-3.9169,-.0112,.8279;-3.7313,.0588,1.7941;-3.4233,-.7886,.5475;.5239,.518,3.7728;-.0738,-.2564,3.8079;1.1032,.3349,3.0026;-3.1708,-.7202,-2.4647;-3.6227,-.1386,-1.8461;-2.5611,-.1297,-2.9562;-.083,.1137,-.3039;-.5707,-.7295,-.403;-.7778,.7938,-.1616;-1.1674,3.0448,-2.1802;-.2179,3.0473,-1.9464;-1.5977,2.7264,-1.3658;-1.5031,-2.2396,-.9103;-2.1459,-1.7243,-1.4483;-.8224,-2.545,-1.5438;.9609,-.1428,-2.885;.7216,.0575,-1.9581;.2034,.2161,-3.3891;3.835,-.6528,-2.2794;3.8039,.0089,-1.5513;3.0075,-.4935,-2.7529;3.5958,1.232,-.3377;3.0834,.7727,.3594;2.94,1.8148,-.7556;-2.0968,1.9196,.2035;-2.8066,1.2553,.362;-1.7887,2.1839,1.0882; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2621.8563019363 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 2.918e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.076 sec Total time needed 0.117 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/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;;s61;s61;/rC:-.5266,-3.1009,1.6094;.4363,-2.9996,1.474;-.9331,-2.7667,.7923;.4036,3.1441,1.7956;1.9347,3.8017,-1.6122;3.3918,-2.212,-1.5613;-.989,2.4252,2.754;-.4378,1.7112,3.1806;-3.2312,.285,3.4264;-2.5787,-.4378,3.5341;-1.1742,3.071,3.443;-2.6818,1.0705,3.3069;1.4855,3.0184,-1.2781;1.3198,3.2122,-.3247;1.2147,3.481,1.3682;1.9108,2.9043,1.6953;3.0182,-3.0671,-1.253;2.1781,-3.1316,-1.7445;1.9379,-.0261,1.4775;1.1634,.061,.8744;2.1289,-.9904,1.4663;-1.2479,-1.5955,3.6651;-.9908,-2.1603,2.8885;-1.2695,-2.1829,4.4269;-1.4104,.929,-3.7687;-1.3442,1.7536,-3.2177;-1.6363,1.2187,-4.6582;2.2057,-2.7162,1.237;2.8039,-3.1993,1.8156;2.5346,-2.8663,.3088;.5871,-2.8051,-2.6154;.733,-1.8478,-2.8128;.42,-3.2242,-3.4658;-3.9169,-.0112,.8279;-3.7313,.0588,1.7941;-3.4233,-.7886,.5475;.5239,.518,3.7728;-.0738,-.2564,3.8079;1.1032,.3349,3.0026;-3.1708,-.7202,-2.4647;-3.6227,-.1386,-1.8461;-2.5611,-.1297,-2.9562;-.083,.1137,-.3039;-.5707,-.7295,-.403;-.7778,.7938,-.1616;-1.1674,3.0448,-2.1802;-.2179,3.0473,-1.9464;-1.5977,2.7264,-1.3658;-1.5031,-2.2396,-.9103;-2.1459,-1.7243,-1.4483;-.8224,-2.545,-1.5438;.9609,-.1428,-2.885;.7216,.0575,-1.9581;.2034,.2161,-3.3891;3.835,-.6528,-2.2794;3.8039,.0089,-1.5513;3.0075,-.4935,-2.7529;3.5958,1.232,-.3377;3.0834,.7727,.3594;2.94,1.8148,-.7556;-2.0968,1.9196,.2035;-2.8066,1.2553,.362;-1.7887,2.1839,1.0882; 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 4480 GEPOL Volume 2396.9357 GEPOL Surface-area 1818.1070 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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 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 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/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;;s61;s61;/rC:-.5272,-3.1145,1.6089;.4357,-3.0098,1.4751;-.9329,-2.7806,.7915;.42,3.151,1.796;1.9363,3.7991,-1.6229;3.3928,-2.2115,-1.5568;-.9775,2.4313,2.7498;-.4326,1.7145,3.1792;-3.2318,.2809,3.429;-2.579,-.4422,3.533;-1.171,3.0737,3.4407;-2.6831,1.0668,3.3104;1.4861,3.0198,-1.2802;1.3262,3.2221,-.3274;1.2286,3.4926,1.3673;1.9308,2.9205,1.6938;3.0199,-3.0681,-1.2515;2.1808,-3.1329,-1.7444;1.9363,-.0239,1.4766;1.1611,.0618,.8743;2.1282,-.9879,1.4659;-1.2489,-1.6011,3.6616;-.9923,-2.1682,2.8867;-1.2718,-2.1869,4.4245;-1.4146,.9265,-3.7699;-1.3504,1.7505,-3.2185;-1.6397,1.2166,-4.6595;2.2026,-2.7162,1.2392;2.8008,-3.1984,1.8186;2.5326,-2.8668,.3118;.5882,-2.8049,-2.6189;.7345,-1.8476,-2.8149;.4209,-3.2227,-3.4698;-3.9226,-.0046,.8285;-3.7348,.0593,1.7945;-3.4305,-.7808,.5424;.5247,.5147,3.775;-.0743,-.2586,3.8078;1.1039,.3327,3.0047;-3.1769,-.727,-2.4688;-3.6304,-.1458,-1.8509;-2.5676,-.1356,-2.9595;-.0874,.1125,-.3033;-.5737,-.7314,-.4043;-.7832,.7915,-.1612;-1.1709,3.0447,-2.1801;-.2212,3.0478,-1.9472;-1.6005,2.7269,-1.3651;-1.5026,-2.2405,-.9124;-2.148,-1.7284,-1.4503;-.8227,-2.5454,-1.5467;.9614,-.1399,-2.8847;.7203,.059,-1.958;.2034,.2169,-3.3896;3.8376,-.6501,-2.2715;3.8062,.0119,-1.5436;3.0112,-.4901,-2.7467;3.597,1.2375,-.3315;3.0827,.7763,.3632;2.9411,1.8183,-.7525;-2.0983,1.9227,.2075;-2.8098,1.2606,.3667;-1.7868,2.1849,1.0919; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2619.9739709044 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 2.930e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.080 sec Total time needed 0.121 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/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;;s61;s61;/rC:-.5272,-3.1145,1.6089;.4357,-3.0098,1.4751;-.9329,-2.7806,.7915;.42,3.151,1.796;1.9363,3.7991,-1.6229;3.3928,-2.2115,-1.5568;-.9775,2.4313,2.7498;-.4326,1.7145,3.1792;-3.2318,.2809,3.429;-2.579,-.4422,3.533;-1.171,3.0737,3.4407;-2.6831,1.0668,3.3104;1.4861,3.0198,-1.2802;1.3262,3.2221,-.3274;1.2286,3.4926,1.3673;1.9308,2.9205,1.6938;3.0199,-3.0681,-1.2515;2.1808,-3.1329,-1.7444;1.9363,-.0239,1.4766;1.1611,.0618,.8743;2.1282,-.9879,1.4659;-1.2489,-1.6011,3.6616;-.9923,-2.1682,2.8867;-1.2718,-2.1869,4.4245;-1.4146,.9265,-3.7699;-1.3504,1.7505,-3.2185;-1.6397,1.2166,-4.6595;2.2026,-2.7162,1.2392;2.8008,-3.1984,1.8186;2.5326,-2.8668,.3118;.5882,-2.8049,-2.6189;.7345,-1.8476,-2.8149;.4209,-3.2227,-3.4698;-3.9226,-.0046,.8285;-3.7348,.0593,1.7945;-3.4305,-.7808,.5424;.5247,.5147,3.775;-.0743,-.2586,3.8078;1.1039,.3327,3.0047;-3.1769,-.727,-2.4688;-3.6304,-.1458,-1.8509;-2.5676,-.1356,-2.9595;-.0874,.1125,-.3033;-.5737,-.7314,-.4043;-.7832,.7915,-.1612;-1.1709,3.0447,-2.1801;-.2212,3.0478,-1.9472;-1.6005,2.7269,-1.3651;-1.5026,-2.2405,-.9124;-2.148,-1.7284,-1.4503;-.8227,-2.5454,-1.5467;.9614,-.1399,-2.8847;.7203,.059,-1.958;.2034,.2169,-3.3896;3.8376,-.6501,-2.2715;3.8062,.0119,-1.5436;3.0112,-.4901,-2.7467;3.597,1.2375,-.3315;3.0827,.7763,.3632;2.9411,1.8183,-.7525;-2.0983,1.9227,.2075;-2.8098,1.2606,.3667;-1.7868,2.1849,1.0919; 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 4476 GEPOL Volume 2397.9900 GEPOL Surface-area 1820.4889 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1602.09526113 2619.97397090 -4222.06923203 -7435.15288320 3213.08365116 -0.13464049 -3193.96919581 1591.87393468 2.00642094 104.999851838067 104.999851838067 209.999703676133 -105.220930803664 -9.402508249035 -114.623439052699 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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0.8077 1.6857 0.8005 0.7646 1.6894 0.8024 0.7647 1.6879 0.7647 0.8021 1.6926 0.8031 0.7647 1.6275 0.8166 0.7829 1.5973 0.8153 0.8161 1.6273 0.7809 0.8109 1.6532 0.8182 0.8144 1.6094 0.8161 0.8058 1.6281 0.8113 0.8126 1.6439 0.8140 0.8085 1.6028 0.8233 0.8090 1.6003 0.8179 0.8241 1.6520 0.8145 0.7986 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6803 0.6977 0.1808 0.1296 0.1021 0.1285 0.6773 0.7669 0.6686 0.1572 0.6016 0.7602 0.1037 0.1945 0.6745 0.7431 0.1639 0.1322 0.6411 0.1295 0.1107 0.1576 0.7673 0.6935 0.1892 0.1218 0.6486 0.6594 0.1423 0.1410 0.1483 0.1451 0.6164 0.7630 0.1330 0.6160 0.7622 0.1400 0.1301 0.1816 0.7626 0.6099 0.6316 0.7630 0.1368 0.1639 0.6513 0.7675 0.1623 0.6794 0.6726 0.7681 0.6688 0.1546 0.6639 0.6510 0.1254 0.1426 0.1538 0.6852 0.6940 0.1098 0.6499 0.6727 0.6812 0.6759 0.6636 0.7380 0.1610 0.6758 0.7101 0.6467 0.6861 0 1 0 2 0 22 1 27 2 48 3 6 3 14 4 12 5 16 5 54 6 7 6 10 6 62 7 36 8 9 8 11 8 34 9 21 12 13 12 46 12 59 13 14 14 15 16 17 16 29 17 30 18 19 18 20 18 38 18 58 19 42 20 27 21 22 21 23 21 37 24 25 24 26 24 41 24 53 25 45 27 28 27 29 30 31 30 32 30 50 31 51 33 34 33 35 33 61 36 37 36 38 39 40 39 41 39 49 42 43 42 44 42 52 43 48 44 60 45 46 45 47 47 60 48 49 48 50 51 52 51 53 54 55 54 56 55 57 57 58 57 59 60 61 60 62 -0.032275325 -1601.916555501723 -0.84471 -0.38690 -1.23161 0.50409 0.12718 0.63127 0.28418 0.05643 0.34061 1.42527 3.62274 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 60 61 62 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 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 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/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;;s61;s61;/rC:-.5267,-3.115,1.6081;.4362,-3.0092,1.4746;-.9326,-2.7804,.7909;.4185,3.1544,1.7962;1.936,3.8019,-1.6202;3.393,-2.2111,-1.5569;-.9762,2.4323,2.7479;-.4316,1.7149,3.1774;-3.2304,.2806,3.4266;-2.5777,-.4424,3.5316;-1.1675,3.0749,3.439;-2.6819,1.0668,3.3097;1.4867,3.021,-1.2804;1.3256,3.2195,-.3271;1.2285,3.4931,1.3673;1.9274,2.9169,1.6933;3.0194,-3.0671,-1.2508;2.1803,-3.132,-1.7439;1.9355,-.0253,1.4767;1.1604,.0601,.8739;2.127,-.9894,1.4672;-1.2485,-1.6015,3.6609;-.9917,-2.1686,2.886;-1.2714,-2.1874,4.4238;-1.4156,.9258,-3.7685;-1.348,1.7502,-3.2179;-1.6408,1.2159,-4.6581;2.2028,-2.7169,1.2394;2.8014,-3.1986,1.8187;2.5328,-2.8669,.3117;.5888,-2.8039,-2.6177;.7347,-1.8464,-2.8137;.4217,-3.2219,-3.4685;-3.9235,-.0043,.8274;-3.7365,.0616,1.7935;-3.4314,-.7812,.5434;.5237,.515,3.7732;-.0744,-.2589,3.8061;1.1033,.3332,3.0028;-3.1768,-.7274,-2.4681;-3.6303,-.1467,-1.8497;-2.5674,-.1358,-2.9585;-.0875,.1126,-.3036;-.5751,-.7305,-.4043;-.7818,.7931,-.1604;-1.1705,3.0433,-2.1792;-.2207,3.0466,-1.9469;-1.6001,2.726,-1.3639;-1.5026,-2.2403,-.9121;-2.1482,-1.7289,-1.4505;-.8222,-2.5451,-1.5459;.9611,-.1397,-2.8842;.7201,.0593,-1.9574;.203,.2172,-3.3891;3.8371,-.6503,-2.2716;3.806,.012,-1.5438;3.0106,-.4901,-2.7467;3.5959,1.2363,-.3316;3.0814,.7764,.3638;2.9411,1.8185,-.7525;-2.0976,1.9222,.2074;-2.8095,1.2605,.3667;-1.7862,2.1846,1.0919; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2620.4038466586 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 2.928e-02 Time for diagonalization 0.040 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 0.091 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/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;;s61;s61;/rC:-.5267,-3.115,1.6081;.4362,-3.0092,1.4746;-.9326,-2.7804,.7909;.4185,3.1544,1.7962;1.936,3.8019,-1.6202;3.393,-2.2111,-1.5569;-.9762,2.4323,2.7479;-.4316,1.7149,3.1774;-3.2304,.2806,3.4266;-2.5777,-.4424,3.5316;-1.1675,3.0749,3.439;-2.6819,1.0668,3.3097;1.4867,3.021,-1.2804;1.3256,3.2195,-.3271;1.2285,3.4931,1.3673;1.9274,2.9169,1.6933;3.0194,-3.0671,-1.2508;2.1803,-3.132,-1.7439;1.9355,-.0253,1.4767;1.1604,.0601,.8739;2.127,-.9894,1.4672;-1.2485,-1.6015,3.6609;-.9917,-2.1686,2.886;-1.2714,-2.1874,4.4238;-1.4156,.9258,-3.7685;-1.348,1.7502,-3.2179;-1.6408,1.2159,-4.6581;2.2028,-2.7169,1.2394;2.8014,-3.1986,1.8187;2.5328,-2.8669,.3117;.5888,-2.8039,-2.6177;.7347,-1.8464,-2.8137;.4217,-3.2219,-3.4685;-3.9235,-.0043,.8274;-3.7365,.0616,1.7935;-3.4314,-.7812,.5434;.5237,.515,3.7732;-.0744,-.2589,3.8061;1.1033,.3332,3.0028;-3.1768,-.7274,-2.4681;-3.6303,-.1467,-1.8497;-2.5674,-.1358,-2.9585;-.0875,.1126,-.3036;-.5751,-.7305,-.4043;-.7818,.7931,-.1604;-1.1705,3.0433,-2.1792;-.2207,3.0466,-1.9469;-1.6001,2.726,-1.3639;-1.5026,-2.2403,-.9121;-2.1482,-1.7289,-1.4505;-.8222,-2.5451,-1.5459;.9611,-.1397,-2.8842;.7201,.0593,-1.9574;.203,.2172,-3.3891;3.8371,-.6503,-2.2716;3.806,.012,-1.5438;3.0106,-.4901,-2.7467;3.5959,1.2363,-.3316;3.0814,.7764,.3638;2.9411,1.8185,-.7525;-2.0976,1.9222,.2074;-2.8095,1.2605,.3667;-1.7862,2.1846,1.0919; 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 4476 GEPOL Volume 2397.6124 GEPOL Surface-area 1819.9393 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.5s -1602.09538425 2620.40384666 -4222.49923091 -7436.01326758 3213.51403668 -0.13454117 -3193.97265141 1591.87726716 2.00641891 104.999855249499 104.999855249499 209.999710498999 -105.221232640831 -9.402693548441 -114.623926189272 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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0.1402 0.1301 0.1817 0.7626 0.6098 0.6314 0.7630 0.1369 0.1640 0.6513 0.7675 0.1623 0.6794 0.6724 0.7681 0.6686 0.1547 0.6639 0.6508 0.1255 0.1426 0.1539 0.6852 0.6939 0.1099 0.6498 0.6727 0.6810 0.6759 0.6636 0.7380 0.1611 0.6757 0.7101 0.6467 0.6859 0 1 0 2 0 22 1 27 2 48 3 6 3 14 4 12 5 16 5 54 6 7 6 10 6 62 7 36 8 9 8 11 8 34 9 21 12 13 12 46 12 59 13 14 14 15 16 17 16 29 17 30 18 19 18 20 18 38 18 58 19 42 20 27 21 22 21 23 21 37 24 25 24 26 24 41 24 53 25 45 27 28 27 29 30 31 30 32 30 50 31 51 33 34 33 35 33 61 36 37 36 38 39 40 39 41 39 49 42 43 42 44 42 52 43 48 44 60 45 46 45 47 47 60 48 49 48 50 51 52 51 53 54 55 54 56 55 57 57 58 57 59 60 61 60 62 -0.032287619 -1601.916568192313 -0.84354 -0.38643 -1.22997 0.50903 0.12800 0.63702 0.29343 0.05716 0.35060 1.42883 3.63179 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 60 61 62 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 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 1 2 2 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/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;;s61;s61;/rC:-.5267,-3.115,1.6081;.4362,-3.0092,1.4746;-.9326,-2.7804,.7909;.4185,3.1544,1.7962;1.936,3.8019,-1.6202;3.393,-2.2111,-1.5569;-.9762,2.4323,2.7479;-.4316,1.7149,3.1774;-3.2304,.2806,3.4266;-2.5777,-.4424,3.5316;-1.1675,3.0749,3.439;-2.6819,1.0668,3.3097;1.4867,3.021,-1.2804;1.3256,3.2195,-.3271;1.2285,3.4931,1.3673;1.9274,2.9169,1.6933;3.0194,-3.0671,-1.2508;2.1803,-3.132,-1.7439;1.9355,-.0253,1.4767;1.1604,.0601,.8739;2.127,-.9894,1.4672;-1.2485,-1.6015,3.6609;-.9917,-2.1686,2.886;-1.2714,-2.1874,4.4238;-1.4156,.9258,-3.7685;-1.348,1.7502,-3.2179;-1.6408,1.2159,-4.6581;2.2028,-2.7169,1.2394;2.8014,-3.1986,1.8187;2.5328,-2.8669,.3117;.5888,-2.8039,-2.6177;.7347,-1.8464,-2.8137;.4217,-3.2219,-3.4685;-3.9235,-.0043,.8274;-3.7365,.0616,1.7935;-3.4314,-.7812,.5434;.5237,.515,3.7732;-.0744,-.2589,3.8061;1.1033,.3332,3.0028;-3.1768,-.7274,-2.4681;-3.6303,-.1467,-1.8497;-2.5674,-.1358,-2.9585;-.0875,.1126,-.3036;-.5751,-.7305,-.4043;-.7818,.7931,-.1604;-1.1705,3.0433,-2.1792;-.2207,3.0466,-1.9469;-1.6001,2.726,-1.3639;-1.5026,-2.2403,-.9121;-2.1482,-1.7289,-1.4505;-.8222,-2.5451,-1.5459;.9611,-.1397,-2.8842;.7201,.0593,-1.9574;.203,.2172,-3.3891;3.8371,-.6503,-2.2716;3.806,.012,-1.5438;3.0106,-.4901,-2.7467;3.5959,1.2363,-.3316;3.0814,.7764,.3638;2.9411,1.8185,-.7525;-2.0976,1.9222,.2074;-2.8095,1.2605,.3667;-1.7862,2.1846,1.0919; 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 1491 RIJ-ON(X) (HFX calculated with O(N)) on functions 1491 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 399 ENuc 2620.4038466586 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 2.928e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.130 sec Total time needed 0.171 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" 335.9874 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25;28;31;34;37;40;43;46;49;52;55;58;61/rA:63nOHHHHHOHOHHHOHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/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;;s61;s61;/rC:-.5267,-3.115,1.6081;.4362,-3.0092,1.4746;-.9326,-2.7804,.7909;.4185,3.1544,1.7962;1.936,3.8019,-1.6202;3.393,-2.2111,-1.5569;-.9762,2.4323,2.7479;-.4316,1.7149,3.1774;-3.2304,.2806,3.4266;-2.5777,-.4424,3.5316;-1.1675,3.0749,3.439;-2.6819,1.0668,3.3097;1.4867,3.021,-1.2804;1.3256,3.2195,-.3271;1.2285,3.4931,1.3673;1.9274,2.9169,1.6933;3.0194,-3.0671,-1.2508;2.1803,-3.132,-1.7439;1.9355,-.0253,1.4767;1.1604,.0601,.8739;2.127,-.9894,1.4672;-1.2485,-1.6015,3.6609;-.9917,-2.1686,2.886;-1.2714,-2.1874,4.4238;-1.4156,.9258,-3.7685;-1.348,1.7502,-3.2179;-1.6408,1.2159,-4.6581;2.2028,-2.7169,1.2394;2.8014,-3.1986,1.8187;2.5328,-2.8669,.3117;.5888,-2.8039,-2.6177;.7347,-1.8464,-2.8137;.4217,-3.2219,-3.4685;-3.9235,-.0043,.8274;-3.7365,.0616,1.7935;-3.4314,-.7812,.5434;.5237,.515,3.7732;-.0744,-.2589,3.8061;1.1033,.3332,3.0028;-3.1768,-.7274,-2.4681;-3.6303,-.1467,-1.8497;-2.5674,-.1358,-2.9585;-.0875,.1126,-.3036;-.5751,-.7305,-.4043;-.7818,.7931,-.1604;-1.1705,3.0433,-2.1792;-.2207,3.0466,-1.9469;-1.6001,2.726,-1.3639;-1.5026,-2.2403,-.9121;-2.1482,-1.7289,-1.4505;-.8222,-2.5451,-1.5459;.9611,-.1397,-2.8842;.7201,.0593,-1.9574;.203,.2172,-3.3891;3.8371,-.6503,-2.2716;3.806,.012,-1.5438;3.0106,-.4901,-2.7467;3.5959,1.2363,-.3316;3.0814,.7764,.3638;2.9411,1.8185,-.7525;-2.0976,1.9222,.2074;-2.8095,1.2605,.3667;-1.7862,2.1846,1.0919; 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 4476 GEPOL Volume 2397.6124 GEPOL Surface-area 1819.9393 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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