Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:1.6478,2.7616,-.3571;-1.646,3.5066,.4666;-.091,4.3507,1.6452;3.6887,-.9607,.1722;3.3137,-.3166,.7983;2.8395,.1683,-2.2381;3.1336,1.0778,-2.127;3.471,-.5836,-.7036;1.9013,.1966,-1.9824;-2.4582,2.9535,.3332;-3.204,3.56,.3754;-.2422,4.3769,.695;.4664,3.8056,.3143;-2.3507,1.0769,-1.7238;-2.4095,1.8086,-1.0791;-2.7762,.3266,-1.2633;-1.866,-3.1804,-.3839;-1.2264,-2.9513,-1.0861;-1.3217,-3.158,.4241;-2.5058,.6825,1.9173;-2.5233,1.5362,1.4407;-2.8948,.0522,1.2808;-3.3574,-.9856,-.1544;-4.2788,-1.2504,-.2334;-2.8243,-1.8177,-.2433;2.0656,-3.1537,-.0322;2.6513,-2.3723,.0871;1.5412,-2.9498,-.8267;.1654,.2641,-1.2573;-.7359,.5952,-1.5032;.1232,.1152,-.2836;.0432,-2.8172,1.6507;.1945,-3.2568,2.4935;.8439,-3.0018,1.0907;.0259,-.1101,1.4509;.0239,-1.0807,1.6037;-.8777,.2111,1.6919;.2071,-2.3557,-2.0275;.188,-1.3942,-1.8183;.275,-2.4157,-2.9867;2.4065,1.0612,1.6984;2.6177,1.3398,2.5961;1.1226,2.0917,-.8193;1.5123,.6484,1.7407;2.005,2.2728,.4113; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.8418190557 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 3.055e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.033 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:1.6478,2.7616,-.3571;-1.646,3.5066,.4666;-.091,4.3507,1.6452;3.6887,-.9607,.1722;3.3137,-.3166,.7983;2.8395,.1683,-2.2381;3.1336,1.0778,-2.127;3.471,-.5836,-.7036;1.9013,.1966,-1.9824;-2.4582,2.9535,.3332;-3.204,3.56,.3754;-.2422,4.3769,.695;.4664,3.8056,.3143;-2.3507,1.0769,-1.7238;-2.4095,1.8086,-1.0791;-2.7762,.3266,-1.2633;-1.866,-3.1804,-.3839;-1.2264,-2.9513,-1.0861;-1.3217,-3.158,.4241;-2.5058,.6825,1.9173;-2.5233,1.5362,1.4407;-2.8948,.0522,1.2808;-3.3574,-.9856,-.1544;-4.2788,-1.2504,-.2334;-2.8243,-1.8177,-.2433;2.0656,-3.1537,-.0322;2.6513,-2.3723,.0871;1.5412,-2.9498,-.8267;.1654,.2641,-1.2573;-.7359,.5952,-1.5032;.1232,.1152,-.2836;.0432,-2.8172,1.6507;.1945,-3.2568,2.4935;.8439,-3.0018,1.0907;.0259,-.1101,1.4509;.0239,-1.0807,1.6037;-.8777,.2111,1.6919;.2071,-2.3557,-2.0275;.188,-1.3942,-1.8183;.275,-2.4157,-2.9867;2.4065,1.0612,1.6984;2.6177,1.3398,2.5961;1.1226,2.0917,-.8193;1.5123,.6484,1.7407;2.005,2.2728,.4113; 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 3214 GEPOL Volume 1715.4966 GEPOL Surface-area 1315.5004 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34629024 1467.84181906 -2612.18810930 -4504.85763835 1892.66952905 -0.09953437 -2281.42036340 1137.07407315 2.00639555 75.000049823342 75.000049823342 150.000099646683 -75.162450077767 -6.715454639867 -81.877904717634 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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3.6625 4.2075 4.4368 4.8348 4.9988 5.3591 5.7841 6.1357 6.4984 6.5915 7.0076 7.2792 7.5014 8.2537 8.4249 8.6499 8.9465 9.0182 9.1426 9.2529 9.4659 9.5343 9.6464 9.8103 9.9931 10.0574 10.2209 10.3501 21.7670 22.2158 22.3834 22.6292 22.7220 22.8999 23.1298 23.2540 23.5128 23.7106 23.9012 24.2147 24.3668 24.6384 24.8352 25.0310 25.1212 25.4155 25.5330 25.6427 25.7808 26.1282 26.4344 26.4764 26.9059 27.0828 27.2266 27.4118 27.7050 27.7939 28.1219 28.1604 28.4442 28.6369 28.9323 29.0809 29.3260 29.8218 29.9529 30.1561 30.2658 30.4738 30.6540 30.8555 31.0703 31.3493 31.5425 31.8495 32.0192 32.2012 32.3826 32.6280 32.7809 32.9514 33.2601 33.3000 33.5734 33.6681 33.8071 34.1340 34.3539 34.5540 35.3560 35.7641 35.9676 36.3954 37.0545 37.6765 38.2468 39.0635 39.2075 39.8169 40.3267 40.3647 40.9490 46.5647 47.2443 47.6029 47.8069 48.0092 48.1602 48.2150 48.2647 48.2961 48.3467 48.4139 48.4609 48.4856 48.5077 48.5369 48.5445 48.5788 48.5917 48.6050 48.6407 48.7163 48.7241 48.7502 48.7690 48.8156 48.8298 48.8864 48.9421 48.9665 48.9772 49.0261 49.0502 49.1134 49.1559 49.3176 49.3575 49.3671 49.7610 50.2550 50.4342 50.7504 51.0113 51.4387 52.3943 52.4029 52.9642 53.0000 53.2479 53.3680 53.7718 54.0258 54.1728 54.2896 54.4042 54.7085 54.9948 55.1077 55.9104 56.0401 56.7485 67.5736 67.9027 68.5854 68.7916 69.1885 69.2942 69.6171 69.6649 69.8274 70.0482 70.2094 70.6900 70.7993 71.8472 73.2571 73.6285 74.2359 74.4822 74.6033 74.6882 74.8107 74.8748 75.1222 75.1845 75.2638 75.4656 76.0825 76.1716 76.4037 76.8301 687.5042 688.6312 689.4537 689.7517 691.1208 692.9521 693.6040 694.2602 695.0807 695.3736 695.8259 696.2309 696.4090 696.5962 697.5419 -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 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.923172 0.472713 0.459909 -0.943386 0.448605 -0.905507 0.456507 0.447614 0.466783 -0.902671 0.467226 -0.915460 0.464520 -0.944734 0.454972 0.454107 -0.937662 0.456362 0.455432 -0.945629 0.455849 0.453274 -0.903863 0.466354 0.470883 -0.946361 0.453098 0.451324 -0.937915 0.464722 0.464171 -0.902229 0.469224 0.470264 -0.943872 0.467571 0.463631 -0.897953 0.472809 0.469120 -0.899295 0.468748 0.448328 0.478049 0.457538 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9232 0.5273 0.5401 8.9434 0.5514 8.9055 0.5435 0.5524 0.5332 8.9027 0.5328 8.9155 0.5355 8.9447 0.5450 0.5459 8.9377 0.5436 0.5446 8.9456 0.5442 0.5467 8.9039 0.5336 0.5291 8.9464 0.5469 0.5487 8.9379 0.5353 0.5358 8.9022 0.5308 0.5297 8.9439 0.5324 0.5364 8.8980 0.5272 0.5309 8.8993 0.5313 0.5517 0.5220 0.5425 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9232 0.4727 0.4599 -0.9434 0.4486 -0.9055 0.4565 0.4476 0.4668 -0.9027 0.4672 -0.9155 0.4645 -0.9447 0.4550 0.4541 -0.9377 0.4564 0.4554 -0.9456 0.4558 0.4533 -0.9039 0.4664 0.4709 -0.9464 0.4531 0.4513 -0.9379 0.4647 0.4642 -0.9022 0.4692 0.4703 -0.9439 0.4676 0.4636 -0.8980 0.4728 0.4691 -0.8993 0.4687 0.4483 0.4780 0.4575 1.6263 0.8030 0.7728 1.5953 0.8216 1.6377 0.7816 0.8250 0.8001 1.6824 0.7660 1.6312 0.8110 1.6044 0.8160 0.8172 1.6119 0.8143 0.8130 1.6025 0.8156 0.8172 1.6790 0.7669 0.8057 1.5963 0.8248 0.8161 1.6636 0.8150 0.8098 1.6847 0.7654 0.8038 1.6429 0.8059 0.8162 1.6862 0.7989 0.7657 1.6875 0.7662 0.8137 0.7908 0.8151 1.6263 0.8030 0.7728 1.5953 0.8216 1.6377 0.7816 0.8250 0.8001 1.6824 0.7660 1.6312 0.8110 1.6044 0.8160 0.8172 1.6119 0.8143 0.8130 1.6025 0.8156 0.8172 1.6790 0.7669 0.8057 1.5963 0.8248 0.8161 1.6636 0.8150 0.8098 1.6847 0.7654 0.8038 1.6429 0.8059 0.8162 1.6862 0.7989 0.7657 1.6875 0.7662 0.8137 0.7908 0.8151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1635 0.7238 0.6816 0.6221 0.1787 0.7731 0.7029 0.6844 0.1623 0.1186 0.7699 0.1413 0.6945 0.7643 0.1257 0.1305 0.6477 0.6885 0.6865 0.1825 0.1285 0.6870 0.6969 0.1816 0.1282 0.1169 0.6843 0.6910 0.1821 0.1241 0.7652 0.6214 0.6626 0.7012 0.1854 0.1142 0.6293 0.6457 0.1488 0.1553 0.7623 0.6155 0.1516 0.6498 0.6315 0.1469 0.6411 0.7633 0.7634 0.6370 0.1331 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 4 40 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.021057297 -1144.219509260558 -1.70141 -0.14705 -1.84846 1.15101 0.15888 1.30989 1.67950 0.09325 1.77275 2.87667 7.31192 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:1.6499,2.7631,-.3547;-1.6462,3.5076,.4667;-.0903,4.3502,1.646;3.6895,-.9596,.1708;3.3122,-.3173,.7973;2.8408,.1698,-2.2407;3.1338,1.0794,-2.1267;3.4704,-.5826,-.7047;1.9025,.1968,-1.9856;-2.4579,2.9542,.3326;-3.2042,3.5598,.3757;-.2418,4.3779,.696;.4667,3.807,.3142;-2.3513,1.078,-1.7251;-2.4081,1.8086,-1.0789;-2.7752,.3274,-1.2639;-1.8669,-3.1813,-.3826;-1.2266,-2.9538,-1.0846;-1.3226,-3.1586,.4254;-2.5068,.6835,1.9181;-2.5206,1.5362,1.4395;-2.8929,.053,1.2801;-3.3576,-.9851,-.1548;-4.2792,-1.2495,-.2334;-2.8249,-1.8173,-.2454;2.0666,-3.1537,-.0324;2.6522,-2.3718,.0854;1.5421,-2.9497,-.827;.1645,.2612,-1.2582;-.7365,.5928,-1.5041;.1227,.1141,-.2843;.0433,-2.8186,1.6509;.1955,-3.2565,2.4942;.8461,-2.9982,1.0929;.0248,-.111,1.4514;.0239,-1.0817,1.6039;-.8792,.2092,1.6928;.2084,-2.358,-2.0275;.1865,-1.3966,-1.8183;.2713,-2.4173,-2.986;2.4065,1.0588,1.7001;2.6145,1.3396,2.5967;1.1242,2.0945,-.8178;1.51,.6509,1.7409;2.004,2.2725,.4137; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.5014481218 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 3.056e-02 Time for diagonalization 0.016 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 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:1.6499,2.7631,-.3547;-1.6462,3.5076,.4667;-.0903,4.3502,1.646;3.6895,-.9596,.1708;3.3122,-.3173,.7973;2.8408,.1698,-2.2407;3.1338,1.0794,-2.1267;3.4704,-.5826,-.7047;1.9025,.1968,-1.9856;-2.4579,2.9542,.3326;-3.2042,3.5598,.3757;-.2418,4.3779,.696;.4667,3.807,.3142;-2.3513,1.078,-1.7251;-2.4081,1.8086,-1.0789;-2.7752,.3274,-1.2639;-1.8669,-3.1813,-.3826;-1.2266,-2.9538,-1.0846;-1.3226,-3.1586,.4254;-2.5068,.6835,1.9181;-2.5206,1.5362,1.4395;-2.8929,.053,1.2801;-3.3576,-.9851,-.1548;-4.2792,-1.2495,-.2334;-2.8249,-1.8173,-.2454;2.0666,-3.1537,-.0324;2.6522,-2.3718,.0854;1.5421,-2.9497,-.827;.1645,.2612,-1.2582;-.7365,.5928,-1.5041;.1227,.1141,-.2843;.0433,-2.8186,1.6509;.1955,-3.2565,2.4942;.8461,-2.9982,1.0929;.0248,-.111,1.4514;.0239,-1.0817,1.6039;-.8792,.2092,1.6928;.2084,-2.358,-2.0275;.1865,-1.3966,-1.8183;.2713,-2.4173,-2.986;2.4065,1.0588,1.7001;2.6145,1.3396,2.5967;1.1242,2.0945,-.8178;1.51,.6509,1.7409;2.004,2.2725,.4137; 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 3212 GEPOL Volume 1715.7890 GEPOL Surface-area 1316.0460 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34623904 1467.50144812 -2611.84768716 -4504.14623389 1892.29854673 -0.09977245 -2281.42555327 1137.07931423 2.00639087 75.000049234413 75.000049234413 150.000098468827 -75.162802587098 -6.715341010032 -81.878143597130 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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48.8291 48.8861 48.9439 48.9664 48.9760 49.0244 49.0529 49.1118 49.1578 49.3166 49.3572 49.3696 49.7565 50.2487 50.4317 50.7419 51.0070 51.4427 52.3926 52.3996 52.9634 52.9967 53.2393 53.3706 53.7686 54.0258 54.1728 54.2888 54.4052 54.7172 55.0000 55.1058 55.9125 56.0486 56.7336 67.5635 67.8842 68.5776 68.7844 69.1921 69.2964 69.6303 69.6673 69.8326 70.0641 70.2291 70.7031 70.8145 71.8339 73.2456 73.6312 74.2178 74.4850 74.6045 74.6951 74.7967 74.8703 75.1110 75.1700 75.2558 75.4651 76.0614 76.1601 76.3873 76.8188 687.4981 688.6276 689.4502 689.7443 691.1168 692.9404 693.5974 694.2650 695.0759 695.3644 695.8180 696.2305 696.4051 696.5947 697.5326 -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 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.922718 0.472736 0.459891 -0.943344 0.448685 -0.905323 0.456534 0.447545 0.466657 -0.902662 0.467279 -0.915442 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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 -0.9227 0.4727 0.4599 -0.9433 0.4487 -0.9053 0.4565 0.4475 0.4667 -0.9027 0.4673 -0.9154 0.4645 -0.9447 0.4549 0.4540 -0.9375 0.4563 0.4555 -0.9456 0.4558 0.4532 -0.9038 0.4664 0.4709 -0.9464 0.4530 0.4513 -0.9378 0.4646 0.4641 -0.9022 0.4693 0.4702 -0.9438 0.4675 0.4635 -0.8981 0.4728 0.4690 -0.8994 0.4687 0.4483 0.4780 0.4576 1.6268 0.8030 0.7728 1.5954 0.8215 1.6379 0.7815 0.8250 0.8002 1.6823 0.7660 1.6312 0.8109 1.6044 0.8161 0.8173 1.6120 0.8143 0.8130 1.6026 0.8156 0.8172 1.6790 0.7669 0.8057 1.5964 0.8248 0.8161 1.6635 0.8151 0.8099 1.6847 0.7654 0.8039 1.6429 0.8059 0.8162 1.6860 0.7989 0.7657 1.6874 0.7661 0.8136 0.7908 0.8151 1.6268 0.8030 0.7728 1.5954 0.8215 1.6379 0.7815 0.8250 0.8002 1.6823 0.7660 1.6312 0.8109 1.6044 0.8161 0.8173 1.6120 0.8143 0.8130 1.6026 0.8156 0.8172 1.6790 0.7669 0.8057 1.5964 0.8248 0.8161 1.6635 0.8151 0.8099 1.6847 0.7654 0.8039 1.6429 0.8059 0.8162 1.6860 0.7989 0.7657 1.6874 0.7661 0.8136 0.7908 0.8151 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1634 0.7245 0.6817 0.6222 0.1786 0.7731 0.7029 0.6846 0.1623 0.1186 0.7698 0.1412 0.6949 0.7643 0.1257 0.1305 0.6478 0.6886 0.6866 0.1824 0.1284 0.6873 0.6970 0.1815 0.1279 0.1168 0.6844 0.6911 0.1821 0.1240 0.7652 0.6215 0.6627 0.7011 0.1853 0.1142 0.6296 0.6461 0.1490 0.1551 0.7623 0.6156 0.1515 0.6498 0.6316 0.1469 0.6410 0.7633 0.7634 0.6371 0.1330 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 4 40 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.021049624 -1144.219571908358 -1.70806 -0.14599 -1.85405 1.15717 0.16132 1.31849 1.67862 0.09403 1.77265 2.88413 7.33088 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:1.6524,2.7664,-.3515;-1.6456,3.5091,.4662;-.0907,4.352,1.6481;3.6894,-.9572,.1684;3.3119,-.315,.7948;2.8431,.1727,-2.2449;3.1345,1.0827,-2.1287;3.4713,-.5794,-.7069;1.9047,.1983,-1.9907;-2.4566,2.9551,.3318;-3.2038,3.5595,.3755;-.2408,4.3799,.698;.4682,3.8088,.3173;-2.3512,1.0795,-1.7271;-2.4079,1.8093,-1.0799;-2.7759,.3293,-1.266;-1.8687,-3.1834,-.3795;-1.2287,-2.9569,-1.082;-1.3233,-3.1599,.4278;-2.5071,.6844,1.9177;-2.5207,1.5367,1.4384;-2.8937,.0548,1.279;-3.3577,-.9843,-.1567;-4.2795,-1.2481,-.2342;-2.8259,-1.8174,-.2429;2.0687,-3.1531,-.0327;2.6524,-2.3694,.084;1.5439,-2.9494,-.8273;.1634,.2558,-1.2601;-.7365,.5898,-1.5058;.1213,.1103,-.2862;.045,-2.8191,1.6526;.1984,-3.2558,2.496;.8443,-3.0031,1.0915;.0238,-.112,1.4518;.0218,-1.0825,1.6044;-.8798,.2094,1.6931;.2084,-2.3624,-2.027;.1877,-1.4008,-1.8184;.267,-2.4217,-2.985;2.4044,1.0581,1.7025;2.6095,1.3388,2.5987;1.1272,2.0982,-.8152;1.51,.6459,1.7435;2.0056,2.274,.416; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.0005104058 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 3.058e-02 Time for diagonalization 0.015 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 0.030 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:1.6524,2.7664,-.3515;-1.6456,3.5091,.4662;-.0907,4.352,1.6481;3.6894,-.9572,.1684;3.3119,-.315,.7948;2.8431,.1727,-2.2449;3.1345,1.0827,-2.1287;3.4713,-.5794,-.7069;1.9047,.1983,-1.9907;-2.4566,2.9551,.3318;-3.2038,3.5595,.3755;-.2408,4.3799,.698;.4682,3.8088,.3173;-2.3512,1.0795,-1.7271;-2.4079,1.8093,-1.0799;-2.7759,.3293,-1.266;-1.8687,-3.1834,-.3795;-1.2287,-2.9569,-1.082;-1.3233,-3.1599,.4278;-2.5071,.6844,1.9177;-2.5207,1.5367,1.4384;-2.8937,.0548,1.279;-3.3577,-.9843,-.1567;-4.2795,-1.2481,-.2342;-2.8259,-1.8174,-.2429;2.0687,-3.1531,-.0327;2.6524,-2.3694,.084;1.5439,-2.9494,-.8273;.1634,.2558,-1.2601;-.7365,.5898,-1.5058;.1213,.1103,-.2862;.045,-2.8191,1.6526;.1984,-3.2558,2.496;.8443,-3.0031,1.0915;.0238,-.112,1.4518;.0218,-1.0825,1.6044;-.8798,.2094,1.6931;.2084,-2.3624,-2.027;.1877,-1.4008,-1.8184;.267,-2.4217,-2.985;2.4044,1.0581,1.7025;2.6095,1.3388,2.5987;1.1272,2.0982,-.8152;1.51,.6459,1.7435;2.0056,2.274,.416; 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 3214 GEPOL Volume 1716.2825 GEPOL Surface-area 1317.0189 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34605850 1467.00051041 -2611.34656891 -4503.14090031 1891.79433140 -0.09978748 -2281.43038302 1137.08432452 2.00638628 75.000045407968 75.000045407968 150.000090815936 -75.163321397930 -6.715183134370 -81.878504532299 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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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 -0.9221 0.4727 0.4598 -0.9431 0.4487 -0.9051 0.4566 0.4475 0.4665 -0.9026 0.4673 -0.9155 0.4645 -0.9446 0.4549 0.4540 -0.9373 0.4561 0.4555 -0.9454 0.4558 0.4531 -0.9037 0.4664 0.4708 -0.9465 0.4529 0.4513 -0.9376 0.4644 0.4639 -0.9021 0.4693 0.4701 -0.9439 0.4675 0.4635 -0.8982 0.4727 0.4689 -0.8994 0.4686 0.4481 0.4779 0.4577 1.6274 0.8030 0.7728 1.5956 0.8214 1.6382 0.7815 0.8250 0.8002 1.6824 0.7660 1.6311 0.8109 1.6044 0.8161 0.8172 1.6122 0.8144 0.8129 1.6028 0.8156 0.8172 1.6791 0.7669 0.8058 1.5962 0.8249 0.8161 1.6632 0.8153 0.8101 1.6847 0.7653 0.8040 1.6428 0.8059 0.8162 1.6857 0.7990 0.7658 1.6873 0.7662 0.8134 0.7909 0.8149 1.6274 0.8030 0.7728 1.5956 0.8214 1.6382 0.7815 0.8250 0.8002 1.6824 0.7660 1.6311 0.8109 1.6044 0.8161 0.8172 1.6122 0.8144 0.8129 1.6028 0.8156 0.8172 1.6791 0.7669 0.8058 1.5962 0.8249 0.8161 1.6632 0.8153 0.8101 1.6847 0.7653 0.8040 1.6428 0.8059 0.8162 1.6857 0.7990 0.7658 1.6873 0.7662 0.8134 0.7909 0.8149 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1633 0.7256 0.6817 0.6224 0.1784 0.7732 0.7030 0.6847 0.1622 0.1183 0.7698 0.1411 0.6955 0.7642 0.1256 0.1305 0.6479 0.6887 0.6869 0.1820 0.1282 0.6877 0.6972 0.1812 0.1277 0.1165 0.6844 0.6913 0.1821 0.1239 0.7652 0.6219 0.6629 0.7011 0.1850 0.1143 0.6303 0.6466 0.1494 0.1548 0.7623 0.6161 0.1515 0.6499 0.6316 0.1470 0.6408 0.7635 0.7635 0.6372 0.1329 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 4 40 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 40 44 -0.021032452 -1144.219582606337 -1.71879 -0.14452 -1.86331 1.15404 0.16453 1.31857 1.68033 0.09520 1.77553 2.89190 7.35062 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:1.6524,2.7664,-.3515;-1.6456,3.5091,.4662;-.0907,4.352,1.6481;3.6894,-.9572,.1684;3.3119,-.315,.7948;2.8431,.1727,-2.2449;3.1345,1.0827,-2.1287;3.4713,-.5794,-.7069;1.9047,.1983,-1.9907;-2.4566,2.9551,.3318;-3.2038,3.5595,.3755;-.2408,4.3799,.698;.4682,3.8088,.3173;-2.3512,1.0795,-1.7271;-2.4079,1.8093,-1.0799;-2.7759,.3293,-1.266;-1.8687,-3.1834,-.3795;-1.2287,-2.9569,-1.082;-1.3233,-3.1599,.4278;-2.5071,.6844,1.9177;-2.5207,1.5367,1.4384;-2.8937,.0548,1.279;-3.3577,-.9843,-.1567;-4.2795,-1.2481,-.2342;-2.8259,-1.8174,-.2429;2.0687,-3.1531,-.0327;2.6524,-2.3694,.084;1.5439,-2.9494,-.8273;.1634,.2558,-1.2601;-.7365,.5898,-1.5058;.1213,.1103,-.2862;.045,-2.8191,1.6526;.1984,-3.2558,2.496;.8443,-3.0031,1.0915;.0238,-.112,1.4518;.0218,-1.0825,1.6044;-.8798,.2094,1.6931;.2084,-2.3624,-2.027;.1877,-1.4008,-1.8184;.267,-2.4217,-2.985;2.4044,1.0581,1.7025;2.6095,1.3388,2.5987;1.1272,2.0982,-.8152;1.51,.6459,1.7435;2.0056,2.274,.416; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1467.0005104058 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 3.058e-02 Time for diagonalization 0.016 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 0.030 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:1.6524,2.7664,-.3515;-1.6456,3.5091,.4662;-.0907,4.352,1.6481;3.6894,-.9572,.1684;3.3119,-.315,.7948;2.8431,.1727,-2.2449;3.1345,1.0827,-2.1287;3.4713,-.5794,-.7069;1.9047,.1983,-1.9907;-2.4566,2.9551,.3318;-3.2038,3.5595,.3755;-.2408,4.3799,.698;.4682,3.8088,.3173;-2.3512,1.0795,-1.7271;-2.4079,1.8093,-1.0799;-2.7759,.3293,-1.266;-1.8687,-3.1834,-.3795;-1.2287,-2.9569,-1.082;-1.3233,-3.1599,.4278;-2.5071,.6844,1.9177;-2.5207,1.5367,1.4384;-2.8937,.0548,1.279;-3.3577,-.9843,-.1567;-4.2795,-1.2481,-.2342;-2.8259,-1.8174,-.2429;2.0687,-3.1531,-.0327;2.6524,-2.3694,.084;1.5439,-2.9494,-.8273;.1634,.2558,-1.2601;-.7365,.5898,-1.5058;.1213,.1103,-.2862;.045,-2.8191,1.6526;.1984,-3.2558,2.496;.8443,-3.0031,1.0915;.0238,-.112,1.4518;.0218,-1.0825,1.6044;-.8798,.2094,1.6931;.2084,-2.3624,-2.027;.1877,-1.4008,-1.8184;.267,-2.4217,-2.985;2.4044,1.0581,1.7025;2.6095,1.3388,2.5987;1.1272,2.0982,-.8152;1.51,.6459,1.7435;2.0056,2.274,.416; 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 3214 GEPOL Volume 1716.2825 GEPOL Surface-area 1317.0189 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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