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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1252,.1151,-1.0125;2.0293,-2.0678,.8455;2.3374,.743,1.7376;-1.883,-2.7453,-1.5269;-2.6536,-3.3168,-1.5615;-.9264,3.4557,.1287;-1.5493,3.1312,-.5537;-1.5772,-2.796,-.5898;-.0476,3.2674,-.2399;1.443,-2.1345,1.6227;1.4541,-1.2346,1.9983;1.6452,.5575,2.4199;2.0777,.6912,3.2702;3.4503,.9361,.4564;2.8942,1.4992,-.1137;3.4184,.0515,.049;-2.5879,-.1303,-1.1077;-2.4555,-1.0662,-1.3803;-2.6784,-.1636,-.1288;1.3623,-1.7963,-2.5614;.8347,-1.1034,-2.1147;.8589,-2.6036,-2.4181;-2.5024,-.2978,1.5956;-3.3009,-.2068,2.1245;-1.9028,.4525,1.8616;-2.6493,2.542,-1.85;-2.6594,1.5812,-1.6847;-3.5215,2.8408,-1.5757;-.8979,1.6914,2.2276;.0125,1.3407,2.261;-.9158,2.3122,1.4659;-1.162,-2.725,1.0754;-.2143,-2.5124,1.2194;-1.6397,-1.9213,1.3473;3.1659,-1.7046,-.5423;2.5861,-1.7993,-1.333;3.8497,-2.3757,-.6308;1.5267,2.4251,-.9487;.9887,1.6073,-1.0429;-.8592,.1249,-1.0697;1.7317,2.6964,-1.8491;.3167,-.2849,-.1562; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1301.9228810017 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 2.997e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1252,.1151,-1.0125;2.0293,-2.0678,.8455;2.3374,.743,1.7376;-1.883,-2.7453,-1.5269;-2.6536,-3.3168,-1.5615;-.9264,3.4557,.1287;-1.5493,3.1312,-.5537;-1.5772,-2.796,-.5898;-.0476,3.2674,-.2399;1.443,-2.1345,1.6227;1.4541,-1.2346,1.9983;1.6452,.5575,2.4199;2.0777,.6912,3.2702;3.4503,.9361,.4564;2.8942,1.4992,-.1137;3.4184,.0515,.049;-2.5879,-.1303,-1.1077;-2.4555,-1.0662,-1.3803;-2.6784,-.1636,-.1288;1.3623,-1.7963,-2.5614;.8347,-1.1034,-2.1147;.8589,-2.6036,-2.4181;-2.5024,-.2978,1.5956;-3.3009,-.2068,2.1245;-1.9028,.4525,1.8616;-2.6493,2.542,-1.85;-2.6594,1.5812,-1.6847;-3.5215,2.8408,-1.5757;-.8979,1.6914,2.2276;.0125,1.3407,2.261;-.9158,2.3122,1.4659;-1.162,-2.725,1.0754;-.2143,-2.5124,1.2194;-1.6397,-1.9213,1.3473;3.1659,-1.7046,-.5423;2.5861,-1.7993,-1.333;3.8497,-2.3757,-.6308;1.5267,2.4251,-.9487;.9887,1.6073,-1.0429;-.8592,.1249,-1.0697;1.7317,2.6964,-1.8491;.3167,-.2849,-.1562; 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 3012 GEPOL Volume 1611.3469 GEPOL Surface-area 1258.5907 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04760724 1301.92288100 -2369.97048824 -4068.28710726 1698.31661902 -0.10146118 -2129.33823231 1061.29062507 2.00636676 70.000153334378 70.000153334378 140.000306668757 -70.153254587154 -6.262669431932 -76.415924019087 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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70.0015 70.0908 70.4798 70.9575 71.4516 71.8371 73.5562 73.9707 74.0374 74.4142 74.6155 74.7632 75.0215 75.0514 75.2182 75.4213 75.5457 75.7752 75.8739 76.8875 687.5439 687.7976 689.4461 689.6025 691.6609 693.1183 693.7053 694.4169 694.8901 695.3084 696.1300 696.5367 697.0131 697.2973 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.894237 0.452482 0.466564 -0.919140 0.457201 -0.942429 0.448834 0.457632 0.447380 -0.944656 0.452164 -0.898280 0.467800 -0.936785 0.454068 0.455454 -0.940055 0.460803 0.464352 -0.908244 0.465419 0.456544 -0.906610 0.467095 0.473752 -0.909199 0.468977 0.460005 -0.955959 0.457345 0.452426 -0.955699 0.455941 0.451464 -0.896820 0.466649 0.469069 -0.896729 0.475123 0.473244 0.466731 0.460328 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8942 0.5475 0.5334 8.9191 0.5428 8.9424 0.5512 0.5424 0.5526 8.9447 0.5478 8.8983 0.5322 8.9368 0.5459 0.5445 8.9401 0.5392 0.5356 8.9082 0.5346 0.5435 8.9066 0.5329 0.5262 8.9092 0.5310 0.5400 8.9560 0.5427 0.5476 8.9557 0.5441 0.5485 8.8968 0.5334 0.5309 8.8967 0.5249 0.5268 0.5333 0.5397 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8942 0.4525 0.4666 -0.9191 0.4572 -0.9424 0.4488 0.4576 0.4474 -0.9447 0.4522 -0.8983 0.4678 -0.9368 0.4541 0.4555 -0.9401 0.4608 0.4644 -0.9082 0.4654 0.4565 -0.9066 0.4671 0.4738 -0.9092 0.4690 0.4600 -0.9560 0.4573 0.4524 -0.9557 0.4559 0.4515 -0.8968 0.4666 0.4691 -0.8967 0.4751 0.4732 0.4667 0.4603 1.6995 0.8195 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0.1262 0.7642 0.1258 0.6895 0.6973 0.1271 0.1144 0.6562 0.6557 0.1103 0.1665 0.1469 0.6740 0.7699 0.1648 0.7641 0.6093 0.1167 0.1902 0.6849 0.7744 0.6856 0.6618 0.6672 0.6974 0.6406 0.7629 0.6460 0.7669 0 20 0 38 0 39 0 41 1 9 1 34 2 11 2 13 3 4 3 7 3 17 5 6 5 8 5 30 6 25 7 31 8 37 9 10 9 32 10 11 11 12 11 29 13 14 13 15 14 37 15 34 16 17 16 18 16 26 16 39 18 22 19 20 19 21 19 35 22 23 22 24 22 33 24 28 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.019131057 -1067.934725364205 -0.66960 0.22439 -0.44521 -1.24113 0.04329 -1.19784 -0.17950 -0.31453 -0.49403 1.37007 3.48245 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1253,.1165,-1.0127;2.0335,-2.0723,.8501;2.3329,.7423,1.737;-1.8812,-2.7433,-1.5291;-2.6508,-3.3194,-1.5596;-.9243,3.4571,.1269;-1.5484,3.1322,-.5543;-1.5692,-2.7915,-.5933;-.0469,3.2661,-.2442;1.4445,-2.1361,1.6261;1.4548,-1.2347,1.9979;1.6423,.5525,2.4199;2.0736,.6892,3.2695;3.4479,.9333,.4582;2.8931,1.497,-.1126;3.4151,.0495,.0496;-2.5887,-.1301,-1.1078;-2.4553,-1.0658,-1.3803;-2.6785,-.164,-.1289;1.361,-1.7967,-2.5594;.8342,-1.1016,-2.1142;.8544,-2.6026,-2.4168;-2.5013,-.297,1.5957;-3.2988,-.2078,2.1264;-1.9024,.4544,1.8604;-2.652,2.5427,-1.8473;-2.6606,1.5818,-1.6838;-3.5239,2.8402,-1.5704;-.8977,1.693,2.2251;.0123,1.3413,2.2587;-.9147,2.314,1.4634;-1.1606,-2.7232,1.0729;-.2124,-2.5123,1.2195;-1.6371,-1.9187,1.345;3.1617,-1.7102,-.5382;2.5824,-1.8031,-1.3292;3.8565,-2.3686,-.6362;1.5273,2.4259,-.9496;.9881,1.6086,-1.043;-.859,.1255,-1.0702;1.7313,2.6964,-1.8505;.3165,-.2838,-.1561; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1302.1532867498 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 2.995e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1253,.1165,-1.0127;2.0335,-2.0723,.8501;2.3329,.7423,1.737;-1.8812,-2.7433,-1.5291;-2.6508,-3.3194,-1.5596;-.9243,3.4571,.1269;-1.5484,3.1322,-.5543;-1.5692,-2.7915,-.5933;-.0469,3.2661,-.2442;1.4445,-2.1361,1.6261;1.4548,-1.2347,1.9979;1.6423,.5525,2.4199;2.0736,.6892,3.2695;3.4479,.9333,.4582;2.8931,1.497,-.1126;3.4151,.0495,.0496;-2.5887,-.1301,-1.1078;-2.4553,-1.0658,-1.3803;-2.6785,-.164,-.1289;1.361,-1.7967,-2.5594;.8342,-1.1016,-2.1142;.8544,-2.6026,-2.4168;-2.5013,-.297,1.5957;-3.2988,-.2078,2.1264;-1.9024,.4544,1.8604;-2.652,2.5427,-1.8473;-2.6606,1.5818,-1.6838;-3.5239,2.8402,-1.5704;-.8977,1.693,2.2251;.0123,1.3413,2.2587;-.9147,2.314,1.4634;-1.1606,-2.7232,1.0729;-.2124,-2.5123,1.2195;-1.6371,-1.9187,1.345;3.1617,-1.7102,-.5382;2.5824,-1.8031,-1.3292;3.8565,-2.3686,-.6362;1.5273,2.4259,-.9496;.9881,1.6086,-1.043;-.859,.1255,-1.0702;1.7313,2.6964,-1.8505;.3165,-.2838,-.1561; 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 3012 GEPOL Volume 1611.0361 GEPOL Surface-area 1258.1457 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04772250 1302.15328675 -2370.20100925 -4068.74034196 1698.53933271 -0.10148406 -2129.33199759 1061.28427509 2.00637289 70.000156934006 70.000156934006 140.000313868012 -70.152576260931 -6.262733671395 -76.415309932326 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8941 0.5474 0.5332 8.9190 0.5428 8.9424 0.5512 0.5424 0.5527 8.9453 0.5477 8.8983 0.5321 8.9365 0.5459 0.5447 8.9401 0.5393 0.5357 8.9082 0.5346 0.5436 8.9067 0.5329 0.5262 8.9092 0.5310 0.5400 8.9560 0.5426 0.5476 8.9557 0.5442 0.5486 8.8968 0.5333 0.5309 8.8967 0.5248 0.5268 0.5333 0.5396 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8941 0.4526 0.4668 -0.9190 0.4572 -0.9424 0.4488 0.4576 0.4473 -0.9453 0.4523 -0.8983 0.4679 -0.9365 0.4541 0.4553 -0.9401 0.4607 0.4643 -0.9082 0.4654 0.4564 -0.9067 0.4671 0.4738 -0.9092 0.4690 0.4600 -0.9560 0.4574 0.4524 -0.9557 0.4558 0.4514 -0.8968 0.4667 0.4691 -0.8967 0.4752 0.4732 0.4667 0.4604 1.6997 0.8194 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0.1684 0.1122 0.6915 0.1532 0.1267 0.7641 0.1258 0.6896 0.6975 0.1268 0.1144 0.6561 0.6559 0.1103 0.1664 0.1468 0.6738 0.7699 0.1650 0.7641 0.6091 0.1168 0.1903 0.6850 0.7744 0.6856 0.6616 0.6670 0.6973 0.6403 0.7629 0.6459 0.7670 0 20 0 38 0 39 0 41 1 9 1 34 2 11 2 13 3 4 3 7 3 17 5 6 5 8 5 30 6 25 7 31 8 37 9 10 9 32 10 11 11 12 11 29 13 14 13 15 14 37 15 34 16 17 16 18 16 26 16 39 18 22 19 20 19 21 19 35 22 23 22 24 22 33 24 28 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.019141004 -1067.934751510586 -0.65579 0.22782 -0.42797 -1.22885 0.04642 -1.18243 -0.18935 -0.31464 -0.50400 1.35474 3.44348 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1247,.1196,-1.0129;2.0404,-2.0771,.8555;2.3288,.7307,1.7382;-1.8713,-2.7393,-1.5307;-2.6398,-3.3191,-1.5688;-.9207,3.4608,.1225;-1.5456,3.1344,-.5574;-1.565,-2.7904,-.5926;-.0448,3.2673,-.2516;1.4507,-2.1406,1.632;1.4604,-1.2382,2.0025;1.6342,.5439,2.418;2.0603,.6816,3.2693;3.4414,.9298,.4611;2.8882,1.4925,-.1121;3.4093,.0464,.052;-2.5902,-.1307,-1.1082;-2.454,-1.0661,-1.3801;-2.6789,-.165,-.1293;1.3569,-1.797,-2.5545;.8315,-1.0997,-2.11;.8457,-2.6009,-2.4137;-2.4979,-.2956,1.5959;-3.2937,-.2089,2.1296;-1.8995,.4574,1.8581;-2.6592,2.5436,-1.8409;-2.6663,1.5828,-1.6791;-3.5297,2.8405,-1.5594;-.898,1.6976,2.2184;.0111,1.3437,2.2524;-.9133,2.3186,1.4563;-1.1531,-2.718,1.0695;-.2049,-2.5057,1.2183;-1.6307,-1.9135,1.3409;3.1572,-1.7181,-.5331;2.5757,-1.8102,-1.3225;3.8632,-2.3631,-.6413;1.5252,2.4282,-.9525;.9898,1.6083,-1.0467;-.8594,.1287,-1.0697;1.7302,2.698,-1.8536;.3158,-.2805,-.1559; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1302.7954543270 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 2.989e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1247,.1196,-1.0129;2.0404,-2.0771,.8555;2.3288,.7307,1.7382;-1.8713,-2.7393,-1.5307;-2.6398,-3.3191,-1.5688;-.9207,3.4608,.1225;-1.5456,3.1344,-.5574;-1.565,-2.7904,-.5926;-.0448,3.2673,-.2516;1.4507,-2.1406,1.632;1.4604,-1.2382,2.0025;1.6342,.5439,2.418;2.0603,.6816,3.2693;3.4414,.9298,.4611;2.8882,1.4925,-.1121;3.4093,.0464,.052;-2.5902,-.1307,-1.1082;-2.454,-1.0661,-1.3801;-2.6789,-.165,-.1293;1.3569,-1.797,-2.5545;.8315,-1.0997,-2.11;.8457,-2.6009,-2.4137;-2.4979,-.2956,1.5959;-3.2937,-.2089,2.1296;-1.8995,.4574,1.8581;-2.6592,2.5436,-1.8409;-2.6663,1.5828,-1.6791;-3.5297,2.8405,-1.5594;-.898,1.6976,2.2184;.0111,1.3437,2.2524;-.9133,2.3186,1.4563;-1.1531,-2.718,1.0695;-.2049,-2.5057,1.2183;-1.6307,-1.9135,1.3409;3.1572,-1.7181,-.5331;2.5757,-1.8102,-1.3225;3.8632,-2.3631,-.6413;1.5252,2.4282,-.9525;.9898,1.6083,-1.0467;-.8594,.1287,-1.0697;1.7302,2.698,-1.8536;.3158,-.2805,-.1559; 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 3015 GEPOL Volume 1610.3828 GEPOL Surface-area 1257.3384 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04795278 1302.79545433 -2370.84340711 -4070.02969424 1699.18628714 -0.10159593 -2129.33177125 1061.28381848 2.00637354 70.000162294262 70.000162294262 140.000324588524 -70.152325747121 -6.262984991735 -76.415310738856 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8938 0.5472 0.5329 8.9193 0.5428 8.9427 0.5512 0.5421 0.5525 8.9466 0.5476 8.8981 0.5320 8.9358 0.5460 0.5448 8.9403 0.5393 0.5358 8.9085 0.5344 0.5438 8.9069 0.5330 0.5262 8.9092 0.5310 0.5400 8.9562 0.5426 0.5475 8.9561 0.5441 0.5485 8.8968 0.5331 0.5307 8.8967 0.5246 0.5268 0.5332 0.5392 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8938 0.4528 0.4671 -0.9193 0.4572 -0.9427 0.4488 0.4579 0.4475 -0.9466 0.4524 -0.8981 0.4680 -0.9358 0.4540 0.4552 -0.9403 0.4607 0.4642 -0.9085 0.4656 0.4562 -0.9069 0.4670 0.4738 -0.9092 0.4690 0.4600 -0.9562 0.4574 0.4525 -0.9561 0.4559 0.4515 -0.8968 0.4669 0.4693 -0.8967 0.4754 0.4732 0.4668 0.4608 1.7003 0.8193 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0.1131 0.6902 0.1542 0.1280 0.7639 0.1259 0.6902 0.6976 0.1264 0.1144 0.6559 0.6561 0.1103 0.1661 0.1466 0.6733 0.7697 0.1652 0.7641 0.6086 0.1171 0.1908 0.6850 0.7744 0.6854 0.6610 0.6661 0.6969 0.6399 0.7628 0.6456 0.7669 0 20 0 38 0 39 0 41 1 9 1 34 2 11 2 13 3 4 3 7 3 17 5 6 5 8 5 30 6 25 7 31 8 37 9 10 9 32 10 11 11 12 11 29 13 14 13 15 14 37 15 34 16 17 16 18 16 26 16 39 18 22 19 20 19 21 19 35 22 23 22 24 22 33 24 28 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.019162874 -1067.934787747485 -0.64513 0.23509 -0.41004 -1.22860 0.05324 -1.17536 -0.19928 -0.31427 -0.51355 1.34660 3.42280 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1238,.1243,-1.0135;2.0525,-2.09,.8678;2.3157,.7205,1.7382;-1.8574,-2.733,-1.5351;-2.6203,-3.3208,-1.5763;-.9133,3.4679,.114;-1.5426,3.1405,-.5617;-1.5516,-2.7834,-.5961;-.0405,3.2683,-.2655;1.4599,-2.1511,1.6434;1.4654,-1.2457,2.0087;1.6202,.527,2.4155;2.0401,.6695,3.269;3.4307,.9209,.4674;2.8831,1.4867,-.1081;3.3968,.0392,.0551;-2.5932,-.1311,-1.1091;-2.4502,-1.0656,-1.3814;-2.6798,-.1667,-.1301;1.3501,-1.7993,-2.5448;.8287,-1.0965,-2.1032;.8292,-2.5977,-2.407;-2.4913,-.2929,1.5958;-3.2841,-.2127,2.1351;-1.8971,.466,1.8526;-2.6725,2.5464,-1.8296;-2.6755,1.585,-1.6714;-3.5403,2.8407,-1.5369;-.8982,1.7062,2.2068;.0084,1.3458,2.2414;-.9094,2.3269,1.4439;-1.1409,-2.7084,1.0612;-.1917,-2.5021,1.2172;-1.6157,-1.9027,1.335;3.1489,-1.7329,-.5229;2.5665,-1.8198,-1.3125;3.8763,-2.3515,-.6525;1.5238,2.4307,-.9583;.9872,1.6112,-1.0512;-.86,.1333,-1.0707;1.7287,2.6982,-1.8602;.314,-.2745,-.1555; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1303.7974052228 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 2.979e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1238,.1243,-1.0135;2.0525,-2.09,.8678;2.3157,.7205,1.7382;-1.8574,-2.733,-1.5351;-2.6203,-3.3208,-1.5763;-.9133,3.4679,.114;-1.5426,3.1405,-.5617;-1.5516,-2.7834,-.5961;-.0405,3.2683,-.2655;1.4599,-2.1511,1.6434;1.4654,-1.2457,2.0087;1.6202,.527,2.4155;2.0401,.6695,3.269;3.4307,.9209,.4674;2.8831,1.4867,-.1081;3.3968,.0392,.0551;-2.5932,-.1311,-1.1091;-2.4502,-1.0656,-1.3814;-2.6798,-.1667,-.1301;1.3501,-1.7993,-2.5448;.8287,-1.0965,-2.1032;.8292,-2.5977,-2.407;-2.4913,-.2929,1.5958;-3.2841,-.2127,2.1351;-1.8971,.466,1.8526;-2.6725,2.5464,-1.8296;-2.6755,1.585,-1.6714;-3.5403,2.8407,-1.5369;-.8982,1.7062,2.2068;.0084,1.3458,2.2414;-.9094,2.3269,1.4439;-1.1409,-2.7084,1.0612;-.1917,-2.5021,1.2172;-1.6157,-1.9027,1.335;3.1489,-1.7329,-.5229;2.5665,-1.8198,-1.3125;3.8763,-2.3515,-.6525;1.5238,2.4307,-.9583;.9872,1.6112,-1.0512;-.86,.1333,-1.0707;1.7287,2.6982,-1.8602;.314,-.2745,-.1555; 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 3007 GEPOL Volume 1609.1771 GEPOL Surface-area 1256.0827 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04828350 1303.79740522 -2371.84568873 -4072.02778216 1700.18209344 -0.10159302 -2129.32719856 1061.27891505 2.00637850 70.000166619180 70.000166619180 140.000333238360 -70.151653389484 -6.263368019331 -76.415021408815 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8933 0.5469 0.5324 8.9193 0.5428 8.9431 0.5513 0.5417 0.5524 8.9486 0.5474 8.8978 0.5317 8.9349 0.5461 0.5449 8.9405 0.5393 0.5359 8.9089 0.5342 0.5443 8.9073 0.5331 0.5261 8.9091 0.5310 0.5400 8.9566 0.5425 0.5474 8.9567 0.5441 0.5484 8.8969 0.5328 0.5305 8.8968 0.5243 0.5268 0.5332 0.5387 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8933 0.4531 0.4676 -0.9193 0.4572 -0.9431 0.4487 0.4583 0.4476 -0.9486 0.4526 -0.8978 0.4683 -0.9349 0.4539 0.4551 -0.9405 0.4607 0.4641 -0.9089 0.4658 0.4557 -0.9073 0.4669 0.4739 -0.9091 0.4690 0.4600 -0.9566 0.4575 0.4526 -0.9567 0.4559 0.4516 -0.8969 0.4672 0.4695 -0.8968 0.4757 0.4732 0.4668 0.4613 1.7013 0.8190 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0.1147 0.6883 0.1559 0.1299 0.7635 0.1261 0.6911 0.6976 0.1254 0.1146 0.6555 0.6565 0.1103 0.1657 0.1463 0.6726 0.7693 0.1656 0.7642 0.6076 0.1176 0.1916 0.6850 0.7744 0.6850 0.6600 0.6646 0.6963 0.6391 0.7625 0.6451 0.7670 0 20 0 38 0 39 0 41 1 9 1 34 2 11 2 13 3 4 3 7 3 17 5 6 5 8 5 30 6 25 7 31 8 37 9 10 9 32 10 11 11 12 11 29 13 14 13 15 14 37 15 34 16 17 16 18 16 26 16 39 18 22 19 20 19 21 19 35 22 23 22 24 22 33 24 28 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.019199276 -1067.934817720320 -0.62204 0.24622 -0.37582 -1.20503 0.06232 -1.14271 -0.21480 -0.31356 -0.52836 1.31385 3.33954 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1234,.1246,-1.0136;2.0528,-2.093,.8691;2.3137,.7202,1.7384;-1.8572,-2.7325,-1.536;-2.6183,-3.3211,-1.5734;-.9126,3.4694,.1124;-1.5433,3.142,-.5619;-1.5473,-2.7809,-.5983;-.0397,3.2697,-.2667;1.4614,-2.1544,1.6451;1.4644,-1.2485,2.0093;1.6181,.5256,2.4154;2.0379,.6683,3.2693;3.4292,.9202,.4679;2.8827,1.4862,-.1081;3.3961,.0379,.0561;-2.5936,-.1309,-1.1098;-2.4505,-1.0653,-1.3824;-2.6799,-.1664,-.1307;1.3499,-1.7997,-2.5436;.8287,-1.0969,-2.1024;.829,-2.5977,-2.4059;-2.49,-.2925,1.5951;-3.2822,-.2133,2.1352;-1.8964,.4669,1.8516;-2.6751,2.5475,-1.828;-2.6766,1.5858,-1.6707;-3.5422,2.8405,-1.532;-.8985,1.7078,2.2053;.0077,1.3462,2.2401;-.9091,2.3285,1.4424;-1.1389,-2.7076,1.0597;-.1896,-2.5039,1.2175;-1.613,-1.9019,1.3344;3.1503,-1.7319,-.5236;2.5664,-1.8207,-1.3119;3.8743,-2.3524,-.6513;1.5235,2.4309,-.9598;.9872,1.6112,-1.0523;-.8604,.1341,-1.0713;1.7292,2.6979,-1.8615;.3132,-.2731,-.1552; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1303.8008654183 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 2.979e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1234,.1246,-1.0136;2.0528,-2.093,.8691;2.3137,.7202,1.7384;-1.8572,-2.7325,-1.536;-2.6183,-3.3211,-1.5734;-.9126,3.4694,.1124;-1.5433,3.142,-.5619;-1.5473,-2.7809,-.5983;-.0397,3.2697,-.2667;1.4614,-2.1544,1.6451;1.4644,-1.2485,2.0093;1.6181,.5256,2.4154;2.0379,.6683,3.2693;3.4292,.9202,.4679;2.8827,1.4862,-.1081;3.3961,.0379,.0561;-2.5936,-.1309,-1.1098;-2.4505,-1.0653,-1.3824;-2.6799,-.1664,-.1307;1.3499,-1.7997,-2.5436;.8287,-1.0969,-2.1024;.829,-2.5977,-2.4059;-2.49,-.2925,1.5951;-3.2822,-.2133,2.1352;-1.8964,.4669,1.8516;-2.6751,2.5475,-1.828;-2.6766,1.5858,-1.6707;-3.5422,2.8405,-1.532;-.8985,1.7078,2.2053;.0077,1.3462,2.2401;-.9091,2.3285,1.4424;-1.1389,-2.7076,1.0597;-.1896,-2.5039,1.2175;-1.613,-1.9019,1.3344;3.1503,-1.7319,-.5236;2.5664,-1.8207,-1.3119;3.8743,-2.3524,-.6513;1.5235,2.4309,-.9598;.9872,1.6112,-1.0523;-.8604,.1341,-1.0713;1.7292,2.6979,-1.8615;.3132,-.2731,-.1552; 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 3006 GEPOL Volume 1609.1256 GEPOL Surface-area 1256.1616 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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0.1697 0.1147 0.6884 0.1561 0.1298 0.7635 0.1262 0.6912 0.6973 0.1252 0.1147 0.6556 0.6565 0.1103 0.1657 0.1463 0.6726 0.7693 0.1657 0.7642 0.6076 0.1176 0.1917 0.6850 0.7744 0.6849 0.6600 0.6644 0.6963 0.6391 0.7627 0.6451 0.7670 0 20 0 38 0 39 0 41 1 9 1 34 2 11 2 13 3 4 3 7 3 17 5 6 5 8 5 30 6 25 7 31 8 37 9 10 9 32 10 11 11 12 11 29 13 14 13 15 14 37 15 34 16 17 16 18 16 26 16 39 18 22 19 20 19 21 19 35 22 23 22 24 22 33 24 28 25 26 25 27 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.019200257 -1067.934834943537 -0.62027 0.24546 -0.37480 -1.20879 0.06087 -1.14791 -0.20485 -0.31292 -0.51777 1.31387 3.33960 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1234,.1246,-1.0136;2.0528,-2.093,.8691;2.3137,.7202,1.7384;-1.8572,-2.7325,-1.536;-2.6183,-3.3211,-1.5734;-.9126,3.4694,.1124;-1.5433,3.142,-.5619;-1.5473,-2.7809,-.5983;-.0397,3.2697,-.2667;1.4614,-2.1544,1.6451;1.4644,-1.2485,2.0093;1.6181,.5256,2.4154;2.0379,.6683,3.2693;3.4292,.9202,.4679;2.8827,1.4862,-.1081;3.3961,.0379,.0561;-2.5936,-.1309,-1.1098;-2.4505,-1.0653,-1.3824;-2.6799,-.1664,-.1307;1.3499,-1.7997,-2.5436;.8287,-1.0969,-2.1024;.829,-2.5977,-2.4059;-2.49,-.2925,1.5951;-3.2822,-.2133,2.1352;-1.8964,.4669,1.8516;-2.6751,2.5475,-1.828;-2.6766,1.5858,-1.6707;-3.5422,2.8405,-1.532;-.8985,1.7078,2.2053;.0077,1.3462,2.2401;-.9091,2.3285,1.4424;-1.1389,-2.7076,1.0597;-.1896,-2.5039,1.2175;-1.613,-1.9019,1.3344;3.1503,-1.7319,-.5236;2.5664,-1.8207,-1.3119;3.8743,-2.3524,-.6513;1.5235,2.4309,-.9598;.9872,1.6112,-1.0523;-.8604,.1341,-1.0713;1.7292,2.6979,-1.8615;.3132,-.2731,-.1552; 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 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1303.8008654183 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 2.979e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.029 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" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1234,.1246,-1.0136;2.0528,-2.093,.8691;2.3137,.7202,1.7384;-1.8572,-2.7325,-1.536;-2.6183,-3.3211,-1.5734;-.9126,3.4694,.1124;-1.5433,3.142,-.5619;-1.5473,-2.7809,-.5983;-.0397,3.2697,-.2667;1.4614,-2.1544,1.6451;1.4644,-1.2485,2.0093;1.6181,.5256,2.4154;2.0379,.6683,3.2693;3.4292,.9202,.4679;2.8827,1.4862,-.1081;3.3961,.0379,.0561;-2.5936,-.1309,-1.1098;-2.4505,-1.0653,-1.3824;-2.6799,-.1664,-.1307;1.3499,-1.7997,-2.5436;.8287,-1.0969,-2.1024;.829,-2.5977,-2.4059;-2.49,-.2925,1.5951;-3.2822,-.2133,2.1352;-1.8964,.4669,1.8516;-2.6751,2.5475,-1.828;-2.6766,1.5858,-1.6707;-3.5422,2.8405,-1.532;-.8985,1.7078,2.2053;.0077,1.3462,2.2401;-.9091,2.3285,1.4424;-1.1389,-2.7076,1.0597;-.1896,-2.5039,1.2175;-1.613,-1.9019,1.3344;3.1503,-1.7319,-.5236;2.5664,-1.8207,-1.3119;3.8743,-2.3524,-.6513;1.5235,2.4309,-.9598;.9872,1.6112,-1.0523;-.8604,.1341,-1.0713;1.7292,2.6979,-1.8615;.3132,-.2731,-.1552; 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 3006 GEPOL Volume 1609.1256 GEPOL Surface-area 1256.1616 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04826301 1303.80086542 -2371.84912843 -4072.01921842 1700.17008998 -0.10157090 -2129.32965103 1061.28138801 2.00637614 70.000166293516 70.000166293516 140.000332587032 -70.152247289195 -6.263404272185 -76.415651561380 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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