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:1.8205,-2.9057,-.4116;1.1957,-.5341,3.6429;2.2227,2.1479,-.2531;-4.2218,-.3405,-1.3939;-4.7662,-.1479,-2.1632;-.2092,.8013,-1.2141;.3577,1.5507,-.9005;-3.4737,-.8712,-1.7479;-.4068,.2969,-.3976;1.2704,-.1025,2.7871;2.0106,-.5631,2.3071;1.4271,2.7081,-.2443;1.1152,2.6969,.6874;.4422,2.5649,2.3226;-.5008,2.4014,2.1552;.7933,1.6895,2.5631;-2.8041,1.9608,-.918;-1.9142,1.6512,-1.1651;-3.3712,1.1737,-1.0717;-1.002,-2.8481,-.1032;-1.5228,-3.5133,.3565;-1.0528,-2.0351,.4479;3.1701,-1.3025,1.3977;2.6728,-1.9256,.825;3.4216,-.5807,.7916;-2.2726,1.7916,1.708;-2.5458,1.9284,.7668;-3.0789,1.8263,2.2305;-2.08,-1.7214,-2.3717;-1.4581,-.997,-2.5101;-1.7189,-2.1967,-1.5948;-.8789,-.5154,1.19;-.1041,-.4171,1.7888;-1.5001,.1952,1.4531;3.4967,.7504,-.4893;4.3505,.9559,-.8828;3.0017,.2567,-1.1782;1.8524,-.6859,-2.1499;1.924,-.6295,-3.1075;1.859,-2.2323,-1.1135;1.0409,-.1811,-1.906;.8702,-2.9802,-.216; 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 1299.7149706805 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.018e-02 Time for diagonalization 0.014 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:1.8205,-2.9057,-.4116;1.1957,-.5341,3.6429;2.2227,2.1479,-.2531;-4.2218,-.3405,-1.3939;-4.7662,-.1479,-2.1632;-.2092,.8013,-1.2141;.3577,1.5507,-.9005;-3.4737,-.8712,-1.7479;-.4068,.2969,-.3976;1.2704,-.1025,2.7871;2.0106,-.5631,2.3071;1.4271,2.7081,-.2443;1.1152,2.6969,.6874;.4422,2.5649,2.3226;-.5008,2.4014,2.1552;.7933,1.6895,2.5631;-2.8041,1.9608,-.918;-1.9142,1.6512,-1.1651;-3.3712,1.1737,-1.0717;-1.002,-2.8481,-.1032;-1.5228,-3.5133,.3565;-1.0528,-2.0351,.4479;3.1701,-1.3025,1.3977;2.6728,-1.9256,.825;3.4216,-.5807,.7916;-2.2726,1.7916,1.708;-2.5458,1.9284,.7668;-3.0789,1.8263,2.2305;-2.08,-1.7214,-2.3717;-1.4581,-.997,-2.5101;-1.7189,-2.1967,-1.5948;-.8789,-.5154,1.19;-.1041,-.4171,1.7888;-1.5001,.1952,1.4531;3.4967,.7504,-.4893;4.3505,.9559,-.8828;3.0017,.2567,-1.1782;1.8524,-.6859,-2.1499;1.924,-.6295,-3.1075;1.859,-2.2323,-1.1135;1.0409,-.1811,-1.906;.8702,-2.9802,-.216; 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 2993 GEPOL Volume 1605.8447 GEPOL Surface-area 1235.9734 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05218850 1299.71497068 -2367.76715918 -4064.11224616 1696.34508698 -0.09932367 -2129.32619709 1061.27400859 2.00638683 70.000142398473 70.000142398473 140.000284796945 -70.150283544406 -6.264813493980 -76.415097038386 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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24.0327 24.2127 24.5494 24.8491 25.0398 25.1015 25.3952 25.6029 25.6384 25.7374 26.0513 26.1881 26.4665 26.8917 26.9577 27.0393 27.2857 27.3419 27.5874 28.0248 28.2073 28.3540 28.5175 28.5580 29.1087 29.3251 29.8245 30.0259 30.2716 30.3246 30.6899 30.9204 31.1946 31.2416 31.5020 31.6971 31.8074 32.1560 32.3301 32.4827 32.7627 33.0733 33.2342 33.3566 33.6913 33.9795 34.0995 34.3151 34.4990 34.9625 35.5721 36.6948 36.7988 37.4293 37.9725 38.6242 39.0468 39.3967 39.8112 40.1368 40.9531 46.4631 47.1195 47.2929 48.0434 48.1331 48.1552 48.1848 48.2549 48.3040 48.3748 48.4076 48.4750 48.5010 48.5211 48.5549 48.5855 48.5972 48.6123 48.6726 48.7185 48.7336 48.8009 48.8474 48.8634 48.9159 48.9420 48.9554 48.9756 48.9990 49.1280 49.1511 49.2300 49.2881 49.4452 49.4913 49.5792 50.2207 50.5530 50.9899 51.6794 51.9210 52.2297 52.9315 53.2839 53.3370 53.4534 53.6835 53.8663 54.0699 54.2646 54.3535 55.0307 55.2509 55.4642 55.8021 56.9376 67.7657 68.2291 68.6855 68.9666 69.2530 69.3105 69.7275 69.8108 69.9461 70.0406 70.2165 70.5820 71.1324 71.9640 73.4961 73.9306 74.2386 74.3415 74.3942 74.5608 74.7751 75.0101 75.1349 75.2330 75.3719 75.6864 75.9428 76.7373 686.8693 688.0194 689.5934 691.1919 691.4094 693.2138 693.5420 694.3640 695.1873 695.3497 696.0149 696.3423 696.5507 697.2768 -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 -0.939762 0.467423 0.449477 -0.916836 0.457433 -0.931332 0.459119 0.457432 0.455032 -0.906316 0.473634 -0.944448 0.451496 -0.934504 0.452294 0.456252 -0.944187 0.447899 0.451036 -0.896260 0.470586 0.481095 -0.944345 0.450681 0.453709 -0.903514 0.465739 0.467218 -0.914573 0.453817 0.462384 -0.938812 0.468252 0.464104 -0.892125 0.469389 0.468824 -0.896692 0.471621 0.452512 0.474991 0.450260 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 8.9398 0.5326 0.5505 8.9168 0.5426 8.9313 0.5409 0.5426 0.5450 8.9063 0.5264 8.9444 0.5485 8.9345 0.5477 0.5437 8.9442 0.5521 0.5490 8.8963 0.5294 0.5189 8.9443 0.5493 0.5463 8.9035 0.5343 0.5328 8.9146 0.5462 0.5376 8.9388 0.5317 0.5359 8.8921 0.5306 0.5312 8.8967 0.5284 0.5475 0.5250 0.5497 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 -0.9398 0.4674 0.4495 -0.9168 0.4574 -0.9313 0.4591 0.4574 0.4550 -0.9063 0.4736 -0.9444 0.4515 -0.9345 0.4523 0.4563 -0.9442 0.4479 0.4510 -0.8963 0.4706 0.4811 -0.9443 0.4507 0.4537 -0.9035 0.4657 0.4672 -0.9146 0.4538 0.4624 -0.9388 0.4683 0.4641 -0.8921 0.4694 0.4688 -0.8967 0.4716 0.4525 0.4750 0.4503 1.5991 0.7662 0.8181 1.6217 0.7747 1.6579 0.8188 0.8183 0.8169 1.6773 0.8028 1.5980 0.8252 1.6087 0.8148 0.8121 1.5986 0.8198 0.8252 1.6953 0.7641 0.7872 1.6021 0.8254 0.8158 1.6750 0.8099 0.7671 1.6295 0.7879 0.8104 1.6451 0.8062 0.8095 1.6905 0.7651 0.8009 1.6909 0.7632 0.8149 0.7965 0.8198 1.5991 0.7662 0.8181 1.6217 0.7747 1.6579 0.8188 0.8183 0.8169 1.6773 0.8028 1.5980 0.8252 1.6087 0.8148 0.8121 1.5986 0.8198 0.8252 1.6953 0.7641 0.7872 1.6021 0.8254 0.8158 1.6750 0.8099 0.7671 1.6295 0.7879 0.8104 1.6451 0.8062 0.8095 1.6905 0.7651 0.8009 1.6909 0.7632 0.8149 0.7965 0.8198 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 0.1532 0.7007 0.7031 0.7642 0.7035 0.1139 0.7764 0.6601 0.1550 0.6344 0.6703 0.1175 0.1552 0.1809 0.1570 0.1386 0.6106 0.1095 0.1532 0.1900 0.6678 0.1573 0.7098 0.6997 0.1033 0.7017 0.6705 0.1776 0.7621 0.6398 0.1393 0.1176 0.1402 0.6726 0.6917 0.1248 0.6298 0.7646 0.1411 0.7642 0.6718 0.6470 0.6627 0.7639 0.6540 0.1409 0.7610 0.1134 0.6353 0 23 0 39 0 41 1 9 2 11 2 34 3 4 3 7 3 18 5 6 5 8 5 17 5 40 6 11 7 28 8 31 9 10 9 15 9 32 10 22 11 12 12 13 13 14 13 15 14 25 16 17 16 18 16 26 19 20 19 21 19 30 19 41 21 31 22 23 22 24 24 34 25 26 25 27 25 33 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 39 37 40 -0.019085413 -1067.935151831769 -0.49942 0.06855 -0.43087 -1.11912 -0.32379 -1.44291 -0.34181 -0.02274 -0.36455 1.54936 3.93816 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:1.8209,-2.9069,-.4119;1.1945,-.5381,3.6422;2.2234,2.1492,-.2537;-4.2235,-.3391,-1.3933;-4.7675,-.1471,-2.1631;-.2078,.8023,-1.214;.3576,1.5521,-.8984;-3.4741,-.8686,-1.7476;-.4074,.2964,-.3988;1.2705,-.1035,2.7872;2.0117,-.5621,2.3066;1.4284,2.7102,-.2447;1.115,2.6979,.6864;.4423,2.5643,2.3223;-.5007,2.4016,2.1542;.7923,1.6881,2.5613;-2.804,1.9615,-.9187;-1.9151,1.6496,-1.1667;-3.3727,1.1756,-1.0729;-1.0012,-2.8491,-.102;-1.5215,-3.5147,.359;-1.0515,-2.036,.4498;3.1705,-1.3032,1.3973;2.6729,-1.9254,.8238;3.4219,-.5811,.7913;-2.2736,1.7916,1.7075;-2.5458,1.9284,.7659;-3.0809,1.8238,2.2293;-2.0815,-1.722,-2.3708;-1.4608,-.9989,-2.509;-1.7237,-2.1945,-1.5907;-.8784,-.5158,1.1886;-.1034,-.4173,1.7871;-1.4995,.1949,1.452;3.4981,.7516,-.4882;4.3518,.9573,-.8819;3.0032,.2581,-1.1772;1.8538,-.6861,-2.1489;1.9263,-.6289,-3.1068;1.8594,-2.2335,-1.1139;1.0422,-.1813,-1.9056;.8704,-2.9806,-.2159; 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 1299.5217477420 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.021e-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:1.8209,-2.9069,-.4119;1.1945,-.5381,3.6422;2.2234,2.1492,-.2537;-4.2235,-.3391,-1.3933;-4.7675,-.1471,-2.1631;-.2078,.8023,-1.214;.3576,1.5521,-.8984;-3.4741,-.8686,-1.7476;-.4074,.2964,-.3988;1.2705,-.1035,2.7872;2.0117,-.5621,2.3066;1.4284,2.7102,-.2447;1.115,2.6979,.6864;.4423,2.5643,2.3223;-.5007,2.4016,2.1542;.7923,1.6881,2.5613;-2.804,1.9615,-.9187;-1.9151,1.6496,-1.1667;-3.3727,1.1756,-1.0729;-1.0012,-2.8491,-.102;-1.5215,-3.5147,.359;-1.0515,-2.036,.4498;3.1705,-1.3032,1.3973;2.6729,-1.9254,.8238;3.4219,-.5811,.7913;-2.2736,1.7916,1.7075;-2.5458,1.9284,.7659;-3.0809,1.8238,2.2293;-2.0815,-1.722,-2.3708;-1.4608,-.9989,-2.509;-1.7237,-2.1945,-1.5907;-.8784,-.5158,1.1886;-.1034,-.4173,1.7871;-1.4995,.1949,1.452;3.4981,.7516,-.4882;4.3518,.9573,-.8819;3.0032,.2581,-1.1772;1.8538,-.6861,-2.1489;1.9263,-.6289,-3.1068;1.8594,-2.2335,-1.1139;1.0422,-.1813,-1.9056;.8704,-2.9806,-.2159; 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 2991 GEPOL Volume 1605.9512 GEPOL Surface-area 1236.2630 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05213633 1299.52174774 -2367.57388408 -4063.71427626 1696.14039218 -0.09949625 -2129.32063434 1061.26849800 2.00639201 70.000139263017 70.000139263017 140.000278526034 -70.149637764580 -6.264704985690 -76.414342750270 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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69.9358 70.0329 70.2007 70.5790 71.1281 71.9531 73.4867 73.9290 74.2279 74.3339 74.3982 74.5503 74.7804 74.9923 75.1230 75.2106 75.3679 75.6758 75.9380 76.7301 686.8688 688.0153 689.5958 691.1898 691.4057 693.2136 693.5384 694.3608 695.1887 695.3446 696.0111 696.3434 696.5504 697.2765 -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 -0.939766 0.467465 0.449464 -0.916754 0.457413 -0.931321 0.458976 0.457408 0.455091 -0.906268 0.473591 -0.944409 0.451509 -0.934440 0.452258 0.456217 -0.944085 0.447834 0.451032 -0.896204 0.470543 0.481134 -0.944282 0.450600 0.453675 -0.903553 0.465704 0.467193 -0.914604 0.453843 0.462374 -0.938756 0.468278 0.464104 -0.892066 0.469399 0.468771 -0.896603 0.471609 0.452492 0.474904 0.450231 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 8.9398 0.5325 0.5505 8.9168 0.5426 8.9313 0.5410 0.5426 0.5449 8.9063 0.5264 8.9444 0.5485 8.9344 0.5477 0.5438 8.9441 0.5522 0.5490 8.8962 0.5295 0.5189 8.9443 0.5494 0.5463 8.9036 0.5343 0.5328 8.9146 0.5462 0.5376 8.9388 0.5317 0.5359 8.8921 0.5306 0.5312 8.8966 0.5284 0.5475 0.5251 0.5498 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 -0.9398 0.4675 0.4495 -0.9168 0.4574 -0.9313 0.4590 0.4574 0.4551 -0.9063 0.4736 -0.9444 0.4515 -0.9344 0.4523 0.4562 -0.9441 0.4478 0.4510 -0.8962 0.4705 0.4811 -0.9443 0.4506 0.4537 -0.9036 0.4657 0.4672 -0.9146 0.4538 0.4624 -0.9388 0.4683 0.4641 -0.8921 0.4694 0.4688 -0.8966 0.4716 0.4525 0.4749 0.4502 1.5991 0.7661 0.8182 1.6218 0.7748 1.6577 0.8190 0.8182 0.8169 1.6774 0.8029 1.5980 0.8252 1.6088 0.8148 0.8122 1.5987 0.8198 0.8252 1.6954 0.7642 0.7871 1.6022 0.8255 0.8158 1.6748 0.8099 0.7671 1.6293 0.7878 0.8105 1.6452 0.8062 0.8095 1.6905 0.7651 0.8009 1.6909 0.7632 0.8149 0.7966 0.8198 1.5991 0.7661 0.8182 1.6218 0.7748 1.6577 0.8190 0.8182 0.8169 1.6774 0.8029 1.5980 0.8252 1.6088 0.8148 0.8122 1.5987 0.8198 0.8252 1.6954 0.7642 0.7871 1.6022 0.8255 0.8158 1.6748 0.8099 0.7671 1.6293 0.7878 0.8105 1.6452 0.8062 0.8095 1.6905 0.7651 0.8009 1.6909 0.7632 0.8149 0.7966 0.8198 -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 0.1532 0.7007 0.7030 0.7641 0.7036 0.1139 0.7764 0.6602 0.1550 0.6345 0.6703 0.1175 0.1551 0.1808 0.1569 0.1386 0.6106 0.1095 0.1533 0.1900 0.6678 0.1572 0.7100 0.6997 0.1032 0.7018 0.6705 0.1776 0.7621 0.6396 0.1395 0.1178 0.1403 0.6726 0.6918 0.1248 0.6298 0.7646 0.1411 0.7643 0.6717 0.6470 0.6627 0.7639 0.6541 0.1409 0.7610 0.1134 0.6355 0 23 0 39 0 41 1 9 2 11 2 34 3 4 3 7 3 18 5 6 5 8 5 17 5 40 6 11 7 28 8 31 9 10 9 15 9 32 10 22 11 12 12 13 13 14 13 15 14 25 16 17 16 18 16 26 19 20 19 21 19 30 19 41 21 31 22 23 22 24 24 34 25 26 25 27 25 33 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 39 37 40 -0.019081273 -1067.935144393354 -0.50834 0.06900 -0.43933 -1.12087 -0.32356 -1.44443 -0.34503 -0.02184 -0.36687 1.55370 3.94920 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:1.8215,-2.9085,-.4123;1.1914,-.5429,3.6407;2.2251,2.1538,-.2556;-4.2282,-.3342,-1.3916;-4.7698,-.1446,-2.1638;-.2071,.803,-1.2138;.3602,1.5529,-.9017;-3.4782,-.8655,-1.7431;-.4044,.2976,-.3977;1.2711,-.1056,2.7869;2.0103,-.5665,2.3054;1.4292,2.7135,-.2456;1.1157,2.6998,.6852;.4417,2.5626,2.3205;-.5015,2.4004,2.1533;.791,1.686,2.5593;-2.8042,1.9638,-.921;-1.9159,1.6493,-1.1684;-3.374,1.1783,-1.074;-.9999,-2.8512,-.0986;-1.5191,-3.5166,.3647;-1.0506,-2.037,.4527;3.1716,-1.3037,1.3962;2.6751,-1.9259,.8216;3.4226,-.5813,.7901;-2.276,1.7905,1.7053;-2.547,1.9279,.7635;-3.0845,1.8195,2.2262;-2.0877,-1.7218,-2.3643;-1.4669,-1.002,-2.5097;-1.7251,-2.1945,-1.5867;-.8776,-.5166,1.1863;-.103,-.418,1.7853;-1.4991,.1935,1.4498;3.5006,.7551,-.486;4.3545,.9604,-.8794;3.0069,.2605,-1.175;1.8569,-.6858,-2.1468;1.9307,-.6279,-3.1049;1.8599,-2.2352,-1.1146;1.0454,-.1805,-1.9047;.8708,-2.9819,-.2166; 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 1299.2524145210 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.020e-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 0.014 sec Total time needed 0.028 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:1.8215,-2.9085,-.4123;1.1914,-.5429,3.6407;2.2251,2.1538,-.2556;-4.2282,-.3342,-1.3916;-4.7698,-.1446,-2.1638;-.2071,.803,-1.2138;.3602,1.5529,-.9017;-3.4782,-.8655,-1.7431;-.4044,.2976,-.3977;1.2711,-.1056,2.7869;2.0103,-.5665,2.3054;1.4292,2.7135,-.2456;1.1157,2.6998,.6852;.4417,2.5626,2.3205;-.5015,2.4004,2.1533;.791,1.686,2.5593;-2.8042,1.9638,-.921;-1.9159,1.6493,-1.1684;-3.374,1.1783,-1.074;-.9999,-2.8512,-.0986;-1.5191,-3.5166,.3647;-1.0506,-2.037,.4527;3.1716,-1.3037,1.3962;2.6751,-1.9259,.8216;3.4226,-.5813,.7901;-2.276,1.7905,1.7053;-2.547,1.9279,.7635;-3.0845,1.8195,2.2262;-2.0877,-1.7218,-2.3643;-1.4669,-1.002,-2.5097;-1.7251,-2.1945,-1.5867;-.8776,-.5166,1.1863;-.103,-.418,1.7853;-1.4991,.1935,1.4498;3.5006,.7551,-.486;4.3545,.9604,-.8794;3.0069,.2605,-1.175;1.8569,-.6858,-2.1468;1.9307,-.6279,-3.1049;1.8599,-2.2352,-1.1146;1.0454,-.1805,-1.9047;.8708,-2.9819,-.2166; 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 2992 GEPOL Volume 1606.0623 GEPOL Surface-area 1236.6612 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05201332 1299.25241452 -2367.30442784 -4063.18029820 1695.87587036 -0.09960682 -2129.31701669 1061.26500336 2.00639521 70.000139908917 70.000139908917 140.000279817833 -70.149294011577 -6.264605331874 -76.413899343451 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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69.9278 70.0263 70.1953 70.5824 71.1256 71.9418 73.4694 73.9152 74.2143 74.3215 74.3992 74.5364 74.7830 75.0026 75.1222 75.2005 75.3662 75.6717 75.9193 76.7199 686.8652 688.0088 689.5998 691.1863 691.4008 693.2072 693.5285 694.3591 695.1912 695.3362 696.0162 696.3412 696.5441 697.2717 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 -0.939806 0.467471 0.449458 -0.916753 0.457404 -0.931384 0.458902 0.457448 0.455112 -0.906343 0.473581 -0.944427 0.451511 -0.934342 0.452246 0.456246 -0.944085 0.447805 0.451017 -0.896286 0.470499 0.481113 -0.944233 0.450602 0.453638 -0.903659 0.465624 0.467177 -0.914499 0.453884 0.462442 -0.938544 0.468349 0.464144 -0.892005 0.469395 0.468737 -0.896519 0.471611 0.452483 0.474781 0.450204 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 8.9398 0.5325 0.5505 8.9168 0.5426 8.9314 0.5411 0.5426 0.5449 8.9063 0.5264 8.9444 0.5485 8.9343 0.5478 0.5438 8.9441 0.5522 0.5490 8.8963 0.5295 0.5189 8.9442 0.5494 0.5464 8.9037 0.5344 0.5328 8.9145 0.5461 0.5376 8.9385 0.5317 0.5359 8.8920 0.5306 0.5313 8.8965 0.5284 0.5475 0.5252 0.5498 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 -0.9398 0.4675 0.4495 -0.9168 0.4574 -0.9314 0.4589 0.4574 0.4551 -0.9063 0.4736 -0.9444 0.4515 -0.9343 0.4522 0.4562 -0.9441 0.4478 0.4510 -0.8963 0.4705 0.4811 -0.9442 0.4506 0.4536 -0.9037 0.4656 0.4672 -0.9145 0.4539 0.4624 -0.9385 0.4683 0.4641 -0.8920 0.4694 0.4687 -0.8965 0.4716 0.4525 0.4748 0.4502 1.5990 0.7661 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0.1900 0.6679 0.1571 0.7102 0.6998 0.1029 0.7019 0.6704 0.1777 0.7621 0.6393 0.1394 0.1180 0.1405 0.6726 0.6918 0.1248 0.6298 0.7646 0.1410 0.7644 0.6718 0.6469 0.6627 0.7639 0.6543 0.1407 0.7611 0.1134 0.6358 0 23 0 39 0 41 1 9 2 11 2 34 3 4 3 7 3 18 5 6 5 8 5 17 5 40 6 11 7 28 8 31 9 10 9 15 9 32 10 22 11 12 12 13 13 14 13 15 14 25 16 17 16 18 16 26 19 20 19 21 19 30 19 41 21 31 22 23 22 24 24 34 25 26 25 27 25 33 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 39 37 40 -0.019071589 -1067.935086127925 -0.50188 0.06986 -0.43203 -1.13413 -0.32459 -1.45872 -0.35658 -0.02122 -0.37779 1.56756 3.98441 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:1.8217,-2.9092,-.4126;1.1918,-.544,3.6399;2.2258,2.1544,-.2552;-4.229,-.3333,-1.3909;-4.7723,-.1425,-2.1615;-.2061,.8036,-1.2144;.3597,1.5538,-.9006;-3.4804,-.8647,-1.745;-.4051,.2976,-.3991;1.2702,-.1073,2.7859;2.0111,-.5659,2.3048;1.4303,2.7146,-.2461;1.1161,2.7017,.6845;.4413,2.5617,2.3196;-.5018,2.3992,2.1521;.7906,1.6852,2.5586;-2.8042,1.9642,-.9219;-1.9157,1.6504,-1.1693;-3.3736,1.1785,-1.0754;-.9994,-2.8519,-.0975;-1.518,-3.5172,.3663;-1.0499,-2.0376,.4538;3.1719,-1.3042,1.3958;2.6748,-1.9259,.8212;3.4234,-.582,.7898;-2.2771,1.7891,1.7042;-2.5481,1.9269,.7624;-3.0853,1.8192,2.2252;-2.0891,-1.7225,-2.3628;-1.4686,-1.0016,-2.5057;-1.7288,-2.1954,-1.5842;-.8775,-.5169,1.1849;-.1031,-.4187,1.7843;-1.4993,.1927,1.4489;3.5021,.756,-.4848;4.3559,.9618,-.8784;3.0081,.2625,-1.1743;1.859,-.6854,-2.1461;1.9321,-.6277,-3.1042;1.8603,-2.2356,-1.1146;1.0473,-.1806,-1.9038;.871,-2.9824,-.2167; 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 1299.1764634860 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.021e-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 0.047 sec Total time needed 0.061 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:1.8217,-2.9092,-.4126;1.1918,-.544,3.6399;2.2258,2.1544,-.2552;-4.229,-.3333,-1.3909;-4.7723,-.1425,-2.1615;-.2061,.8036,-1.2144;.3597,1.5538,-.9006;-3.4804,-.8647,-1.745;-.4051,.2976,-.3991;1.2702,-.1073,2.7859;2.0111,-.5659,2.3048;1.4303,2.7146,-.2461;1.1161,2.7017,.6845;.4413,2.5617,2.3196;-.5018,2.3992,2.1521;.7906,1.6852,2.5586;-2.8042,1.9642,-.9219;-1.9157,1.6504,-1.1693;-3.3736,1.1785,-1.0754;-.9994,-2.8519,-.0975;-1.518,-3.5172,.3663;-1.0499,-2.0376,.4538;3.1719,-1.3042,1.3958;2.6748,-1.9259,.8212;3.4234,-.582,.7898;-2.2771,1.7891,1.7042;-2.5481,1.9269,.7624;-3.0853,1.8192,2.2252;-2.0891,-1.7225,-2.3628;-1.4686,-1.0016,-2.5057;-1.7288,-2.1954,-1.5842;-.8775,-.5169,1.1849;-.1031,-.4187,1.7843;-1.4993,.1927,1.4489;3.5021,.756,-.4848;4.3559,.9618,-.8784;3.0081,.2625,-1.1743;1.859,-.6854,-2.1461;1.9321,-.6277,-3.1042;1.8603,-2.2356,-1.1146;1.0473,-.1806,-1.9038;.871,-2.9824,-.2167; 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 2990 GEPOL Volume 1606.1047 GEPOL Surface-area 1236.6805 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05209640 1299.17646349 -2367.22855989 -4063.02849451 1695.79993462 -0.09957976 -2129.31916954 1061.26707314 2.00639332 70.000139439668 70.000139439668 140.000278879336 -70.149203791197 -6.264582990311 -76.413786781508 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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0.1900 0.6681 0.1569 0.7103 0.6999 0.1028 0.7020 0.6703 0.1777 0.7622 0.6391 0.1393 0.1180 0.1407 0.6726 0.6919 0.1247 0.6297 0.7647 0.1410 0.7644 0.6720 0.6467 0.6627 0.7639 0.6544 0.1406 0.7611 0.1134 0.6359 0 23 0 39 0 41 1 9 2 11 2 34 3 4 3 7 3 18 5 6 5 8 5 17 5 40 6 11 7 28 8 31 9 10 9 15 9 32 10 22 11 12 12 13 13 14 13 15 14 25 16 17 16 18 16 26 19 20 19 21 19 30 19 41 21 31 22 23 22 24 24 34 25 26 25 27 25 33 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 39 37 40 -0.019068879 -1067.935188867998 -0.50830 0.06965 -0.43865 -1.12794 -0.32318 -1.45112 -0.35189 -0.02042 -0.37231 1.56102 3.96779 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:1.8226,-2.9104,-.4135;1.1907,-.5482,3.6369;2.2275,2.1574,-.2561;-4.2339,-.3287,-1.3897;-4.7739,-.1398,-2.1632;-.2039,.8049,-1.2158;.3588,1.5557,-.899;-3.4851,-.8631,-1.7382;-.4057,.2979,-.4017;1.2694,-.1104,2.784;2.0121,-.5668,2.3036;1.4319,2.7175,-.2468;1.1172,2.7023,.6836;.4402,2.5602,2.3186;-.5025,2.3977,2.1496;.7898,1.6834,2.5564;-2.8034,1.9656,-.9238;-1.9156,1.6508,-1.1722;-3.3749,1.1815,-1.0782;-.9978,-2.8538,-.0947;-1.5156,-3.5184,.3703;-1.0482,-2.0389,.4554;3.173,-1.3055,1.3948;2.676,-1.9267,.8197;3.4241,-.5818,.7905;-2.2792,1.7865,1.7023;-2.5489,1.926,.7604;-3.0881,1.8152,2.2218;-2.0957,-1.7232,-2.357;-1.4735,-1.0023,-2.5011;-1.7358,-2.1961,-1.5783;-.8769,-.5175,1.1821;-.1026,-.4192,1.7817;-1.4996,.1912,1.4463;3.5048,.7589,-.4828;4.359,.9644,-.8757;3.0117,.2646,-1.1721;1.8631,-.6844,-2.1447;1.9368,-.6265,-3.1024;1.8611,-2.2363,-1.1149;1.0511,-.18,-1.9031;.8721,-2.9827,-.2161; 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 1298.9630496855 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.021e-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 0.025 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:1.8226,-2.9104,-.4135;1.1907,-.5482,3.6369;2.2275,2.1574,-.2561;-4.2339,-.3287,-1.3897;-4.7739,-.1398,-2.1632;-.2039,.8049,-1.2158;.3588,1.5557,-.899;-3.4851,-.8631,-1.7382;-.4057,.2979,-.4017;1.2694,-.1104,2.784;2.0121,-.5668,2.3036;1.4319,2.7175,-.2468;1.1172,2.7023,.6836;.4402,2.5602,2.3186;-.5025,2.3977,2.1496;.7898,1.6834,2.5564;-2.8034,1.9656,-.9238;-1.9156,1.6508,-1.1722;-3.3749,1.1815,-1.0782;-.9978,-2.8538,-.0947;-1.5156,-3.5184,.3703;-1.0482,-2.0389,.4554;3.173,-1.3055,1.3948;2.676,-1.9267,.8197;3.4241,-.5818,.7905;-2.2792,1.7865,1.7023;-2.5489,1.926,.7604;-3.0881,1.8152,2.2218;-2.0957,-1.7232,-2.357;-1.4735,-1.0023,-2.5011;-1.7358,-2.1961,-1.5783;-.8769,-.5175,1.1821;-.1026,-.4192,1.7817;-1.4996,.1912,1.4463;3.5048,.7589,-.4828;4.359,.9644,-.8757;3.0117,.2646,-1.1721;1.8631,-.6844,-2.1447;1.9368,-.6265,-3.1024;1.8611,-2.2363,-1.1149;1.0511,-.18,-1.9031;.8721,-2.9827,-.2161; 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 2995 GEPOL Volume 1606.0885 GEPOL Surface-area 1236.9015 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05200193 1298.96304969 -2367.01505162 -4062.58848958 1695.57343796 -0.09963124 -2129.32022120 1061.26821927 2.00639215 70.000136139662 70.000136139662 140.000272279323 -70.149432313994 -6.264538756436 -76.413971070429 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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0.1900 0.6682 0.1567 0.7104 0.7000 0.1026 0.7022 0.6701 0.1778 0.7623 0.6389 0.1392 0.1181 0.1409 0.6725 0.6920 0.1246 0.6297 0.7647 0.1410 0.7644 0.6721 0.6465 0.6627 0.7639 0.6546 0.1405 0.7611 0.1134 0.6362 0 23 0 39 0 41 1 9 2 11 2 34 3 4 3 7 3 18 5 6 5 8 5 17 5 40 6 11 7 28 8 31 9 10 9 15 9 32 10 22 11 12 12 13 13 14 13 15 14 25 16 17 16 18 16 26 19 20 19 21 19 30 19 41 21 31 22 23 22 24 24 34 25 26 25 27 25 33 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 39 37 40 -0.019063243 -1067.935148257759 -0.50801 0.06955 -0.43846 -1.13037 -0.32284 -1.45321 -0.35183 -0.02033 -0.37216 1.56287 3.97249 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:1.8232,-2.9103,-.4134;1.1893,-.5497,3.6354;2.2281,2.1584,-.255;-4.2358,-.3276,-1.3881;-4.7789,-.1368,-2.1589;-.2041,.805,-1.2165;.3616,1.555,-.9035;-3.4882,-.8606,-1.7408;-.4026,.2995,-.4008;1.2695,-.1115,2.7829;2.0106,-.5702,2.3024;1.4324,2.7182,-.2475;1.1165,2.7034,.6825;.4396,2.5591,2.3173;-.5033,2.3969,2.1494;.7892,1.6826,2.5554;-2.8038,1.9663,-.9259;-1.9156,1.6519,-1.1732;-3.375,1.1817,-1.0783;-.9971,-2.855,-.0931;-1.5142,-3.5196,.3727;-1.0473,-2.0397,.4563;3.1738,-1.306,1.3946;2.6775,-1.9277,.8195;3.4256,-.5823,.7907;-2.2803,1.7855,1.7005;-2.55,1.9246,.7585;-3.0893,1.813,2.2197;-2.0988,-1.724,-2.3537;-1.477,-1.0025,-2.4979;-1.7384,-2.1963,-1.575;-.8767,-.5176,1.181;-.1025,-.4192,1.7807;-1.4997,.191,1.4447;3.5066,.7602,-.4812;4.3607,.9662,-.874;3.0134,.2666,-1.1709;1.8652,-.6835,-2.1436;1.94,-.6258,-3.1012;1.8622,-2.2365,-1.115;1.0529,-.1791,-1.903;.8727,-2.9835,-.217; 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 1298.8786814242 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.018e-02 Time for diagonalization 0.013 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:1.8232,-2.9103,-.4134;1.1893,-.5497,3.6354;2.2281,2.1584,-.255;-4.2358,-.3276,-1.3881;-4.7789,-.1368,-2.1589;-.2041,.805,-1.2165;.3616,1.555,-.9035;-3.4882,-.8606,-1.7408;-.4026,.2995,-.4008;1.2695,-.1115,2.7829;2.0106,-.5702,2.3024;1.4324,2.7182,-.2475;1.1165,2.7034,.6825;.4396,2.5591,2.3173;-.5033,2.3969,2.1494;.7892,1.6826,2.5554;-2.8038,1.9663,-.9259;-1.9156,1.6519,-1.1732;-3.375,1.1817,-1.0783;-.9971,-2.855,-.0931;-1.5142,-3.5196,.3727;-1.0473,-2.0397,.4563;3.1738,-1.306,1.3946;2.6775,-1.9277,.8195;3.4256,-.5823,.7907;-2.2803,1.7855,1.7005;-2.55,1.9246,.7585;-3.0893,1.813,2.2197;-2.0988,-1.724,-2.3537;-1.477,-1.0025,-2.4979;-1.7384,-2.1963,-1.575;-.8767,-.5176,1.181;-.1025,-.4192,1.7807;-1.4997,.191,1.4447;3.5066,.7602,-.4812;4.3607,.9662,-.874;3.0134,.2666,-1.1709;1.8652,-.6835,-2.1436;1.94,-.6258,-3.1012;1.8622,-2.2365,-1.115;1.0529,-.1791,-1.903;.8727,-2.9835,-.217; 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 2994 GEPOL Volume 1606.1279 GEPOL Surface-area 1236.9053 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05200617 1298.87868142 -2366.93068759 -4062.42419876 1695.49351117 -0.09963881 -2129.32158127 1061.26957511 2.00639087 70.000138865597 70.000138865597 140.000277731195 -70.149567325143 -6.264529976665 -76.414097301807 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 8.9398 0.5326 0.5507 8.9167 0.5426 8.9312 0.5413 0.5424 0.5448 8.9063 0.5264 8.9443 0.5485 8.9340 0.5478 0.5438 8.9440 0.5523 0.5489 8.8966 0.5297 0.5189 8.9442 0.5494 0.5464 8.9038 0.5344 0.5329 8.9142 0.5459 0.5378 8.9386 0.5314 0.5358 8.8919 0.5306 0.5314 8.8963 0.5285 0.5475 0.5255 0.5497 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 -0.9398 0.4674 0.4493 -0.9167 0.4574 -0.9312 0.4587 0.4576 0.4552 -0.9063 0.4736 -0.9443 0.4515 -0.9340 0.4522 0.4562 -0.9440 0.4477 0.4511 -0.8966 0.4703 0.4811 -0.9442 0.4506 0.4536 -0.9038 0.4656 0.4671 -0.9142 0.4541 0.4622 -0.9386 0.4686 0.4642 -0.8919 0.4694 0.4686 -0.8963 0.4715 0.4525 0.4745 0.4503 1.5990 0.7662 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0.1900 0.6684 0.1566 0.7106 0.7001 0.1025 0.7023 0.6700 0.1778 0.7623 0.6388 0.1392 0.1182 0.1411 0.6725 0.6920 0.1246 0.6297 0.7648 0.1411 0.7644 0.6722 0.6463 0.6626 0.7639 0.6547 0.1404 0.7612 0.1134 0.6364 0 23 0 39 0 41 1 9 2 11 2 34 3 4 3 7 3 18 5 6 5 8 5 17 5 40 6 11 7 28 8 31 9 10 9 15 9 32 10 22 11 12 12 13 13 14 13 15 14 25 16 17 16 18 16 26 19 20 19 21 19 30 19 41 21 31 22 23 22 24 24 34 25 26 25 27 25 33 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 39 37 40 -0.019059261 -1067.935166156120 -0.50735 0.06966 -0.43769 -1.12899 -0.32313 -1.45212 -0.35245 -0.01990 -0.37235 1.56169 3.96950 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:1.8232,-2.9103,-.4134;1.1893,-.5497,3.6354;2.2281,2.1584,-.255;-4.2358,-.3276,-1.3881;-4.7789,-.1368,-2.1589;-.2041,.805,-1.2165;.3616,1.555,-.9035;-3.4882,-.8606,-1.7408;-.4026,.2995,-.4008;1.2695,-.1115,2.7829;2.0106,-.5702,2.3024;1.4324,2.7182,-.2475;1.1165,2.7034,.6825;.4396,2.5591,2.3173;-.5033,2.3969,2.1494;.7892,1.6826,2.5554;-2.8038,1.9663,-.9259;-1.9156,1.6519,-1.1732;-3.375,1.1817,-1.0783;-.9971,-2.855,-.0931;-1.5142,-3.5196,.3727;-1.0473,-2.0397,.4563;3.1738,-1.306,1.3946;2.6775,-1.9277,.8195;3.4256,-.5823,.7907;-2.2803,1.7855,1.7005;-2.55,1.9246,.7585;-3.0893,1.813,2.2197;-2.0988,-1.724,-2.3537;-1.477,-1.0025,-2.4979;-1.7384,-2.1963,-1.575;-.8767,-.5176,1.181;-.1025,-.4192,1.7807;-1.4997,.191,1.4447;3.5066,.7602,-.4812;4.3607,.9662,-.874;3.0134,.2666,-1.1709;1.8652,-.6835,-2.1436;1.94,-.6258,-3.1012;1.8622,-2.2365,-1.115;1.0529,-.1791,-1.903;.8727,-2.9835,-.217; 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 1298.8786814242 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.018e-02 Time for diagonalization 0.013 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:1.8232,-2.9103,-.4134;1.1893,-.5497,3.6354;2.2281,2.1584,-.255;-4.2358,-.3276,-1.3881;-4.7789,-.1368,-2.1589;-.2041,.805,-1.2165;.3616,1.555,-.9035;-3.4882,-.8606,-1.7408;-.4026,.2995,-.4008;1.2695,-.1115,2.7829;2.0106,-.5702,2.3024;1.4324,2.7182,-.2475;1.1165,2.7034,.6825;.4396,2.5591,2.3173;-.5033,2.3969,2.1494;.7892,1.6826,2.5554;-2.8038,1.9663,-.9259;-1.9156,1.6519,-1.1732;-3.375,1.1817,-1.0783;-.9971,-2.855,-.0931;-1.5142,-3.5196,.3727;-1.0473,-2.0397,.4563;3.1738,-1.306,1.3946;2.6775,-1.9277,.8195;3.4256,-.5823,.7907;-2.2803,1.7855,1.7005;-2.55,1.9246,.7585;-3.0893,1.813,2.2197;-2.0988,-1.724,-2.3537;-1.477,-1.0025,-2.4979;-1.7384,-2.1963,-1.575;-.8767,-.5176,1.181;-.1025,-.4192,1.7807;-1.4997,.191,1.4447;3.5066,.7602,-.4812;4.3607,.9662,-.874;3.0134,.2666,-1.1709;1.8652,-.6835,-2.1436;1.94,-.6258,-3.1012;1.8622,-2.2365,-1.115;1.0529,-.1791,-1.903;.8727,-2.9835,-.217; 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 2994 GEPOL Volume 1606.1279 GEPOL Surface-area 1236.9053 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05199239 1298.87868142 -2366.93067381 -4062.42434220 1695.49366839 -0.09962840 -2129.32147240 1061.26948002 2.00639094 70.000138852256 70.000138852256 140.000277704513 -70.149616156304 -6.264531373431 -76.414147529734 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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