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:-.5067,-.0688,-.6878;-.8927,3.4011,-1.322;-3.7612,.8291,2.703;2.7237,1.9086,.183;2.2817,1.7924,-.6869;1.4593,-1.4983,-3.356;1.9385,-1.839,-2.5669;2.0052,2.207,.7744;1.4273,-.5432,-3.221;-.3981,3.6843,-2.1027;-1.0078,3.5287,-2.8324;-2.9792,.648,2.1725;-3.14,-.2259,1.7411;-1.6642,2.1917,.2226;-2.2712,1.8469,.9033;-1.3232,1.3764,-.2042;-3.4239,-1.7348,.9899;-3.8895,-2.2624,1.6457;-2.6143,-2.252,.7844;2.583,-2.5401,-1.0979;2.8028,-1.8392,-.4512;1.7949,-2.9584,-.7365;.4677,-1.2798,1.5678;1.415,-1.0716,1.4177;.1464,-.6654,2.2691;-1.1679,-3.2178,.3977;-1.0863,-3.0084,-.5449;-.5245,-2.6293,.8346;1.2829,1.4227,-2.0947;.7601,2.2397,-2.2134;.677,.8349,-1.5923;-.98,-2.1911,-2.3643;-.1265,-1.9946,-2.8189;-1.6673,-2.026,-3.017;.5398,2.6152,1.7641;.5171,3.5153,2.1042;-.2519,2.5355,1.1796;3.0062,-.6362,.8461;3.7292,-.7229,1.475;2.949,.3304,.6114;-.4823,.5184,3.3661;-.0681,1.2956,2.9495;-.1513,-.4988,.1232;-1.4067,.548,3.048;-.806,-.7981,-1.2714; 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 1465.8776036805 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 3.067e-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:-.5067,-.0688,-.6878;-.8927,3.4011,-1.322;-3.7612,.8291,2.703;2.7237,1.9086,.183;2.2817,1.7924,-.6869;1.4593,-1.4983,-3.356;1.9385,-1.839,-2.5669;2.0052,2.207,.7744;1.4273,-.5432,-3.221;-.3981,3.6843,-2.1027;-1.0078,3.5287,-2.8324;-2.9792,.648,2.1725;-3.14,-.2259,1.7411;-1.6642,2.1917,.2226;-2.2712,1.8469,.9033;-1.3232,1.3764,-.2042;-3.4239,-1.7348,.9899;-3.8895,-2.2624,1.6457;-2.6143,-2.252,.7844;2.583,-2.5401,-1.0979;2.8028,-1.8392,-.4512;1.7949,-2.9584,-.7365;.4677,-1.2798,1.5678;1.415,-1.0716,1.4177;.1464,-.6654,2.2691;-1.1679,-3.2178,.3977;-1.0863,-3.0084,-.5449;-.5245,-2.6293,.8346;1.2829,1.4227,-2.0947;.7601,2.2397,-2.2134;.677,.8349,-1.5923;-.98,-2.1911,-2.3643;-.1265,-1.9946,-2.8189;-1.6673,-2.026,-3.017;.5398,2.6152,1.7641;.5171,3.5153,2.1042;-.2519,2.5355,1.1796;3.0062,-.6362,.8461;3.7292,-.7229,1.475;2.949,.3304,.6114;-.4823,.5184,3.3661;-.0681,1.2956,2.9495;-.1513,-.4988,.1232;-1.4067,.548,3.048;-.806,-.7981,-1.2714; 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 3227 GEPOL Volume 1726.1067 GEPOL Surface-area 1333.3260 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33842063 1465.87760368 -2610.21602431 -4500.99312756 1890.77710324 -0.10310350 -2281.40311540 1137.06469477 2.00639693 74.999820699754 74.999820699754 149.999641399507 -75.159547652082 -6.710914914727 -81.870462566808 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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3.7661 4.0076 4.4613 4.8343 5.0200 5.1601 5.5323 5.9502 6.2708 6.6116 6.8998 7.3933 7.5915 7.9032 8.1059 8.5437 8.6546 8.8838 9.1748 9.2668 9.4581 9.5092 9.6707 9.7635 9.8901 9.9691 9.9898 10.2502 21.5858 22.0142 22.4683 22.6234 22.9206 23.0800 23.2492 23.4629 23.7193 23.7977 23.8860 24.1930 24.6296 24.6998 24.8274 24.9600 25.1532 25.3850 25.4723 25.9505 26.1016 26.1956 26.3866 26.7482 26.7883 26.9457 27.2030 27.5079 27.5621 27.6458 27.7228 27.8978 28.1698 28.4760 28.6539 29.1664 29.2404 29.6192 29.7365 29.9180 30.1879 30.2774 30.6898 30.8944 30.9586 31.1556 31.5402 31.6399 31.9201 31.9722 32.1706 32.5738 32.8432 32.9289 33.1567 33.2398 33.4220 33.8876 34.0459 34.2197 34.5509 34.7031 35.2822 35.7634 36.2782 36.5817 37.2329 37.6512 37.8955 38.4880 38.8428 39.4822 39.9796 40.4495 40.7738 46.6973 47.1457 47.5346 47.5840 47.8661 48.0190 48.2160 48.2378 48.2834 48.3509 48.3711 48.4351 48.4630 48.4861 48.5304 48.5417 48.5963 48.6122 48.6452 48.6712 48.6965 48.7270 48.7406 48.8052 48.8294 48.8840 48.9084 48.9250 48.9723 48.9858 49.1019 49.1601 49.2065 49.2767 49.3742 49.4613 49.5734 49.6659 50.3165 50.3833 50.7802 51.2393 51.4859 51.8088 52.5343 52.9436 53.0973 53.2817 53.3297 53.5649 53.6832 53.9833 54.0435 54.4197 54.6483 55.1741 55.4200 55.8261 55.9982 56.7164 66.1612 67.7331 68.1973 68.4259 68.7048 68.9469 69.4547 69.5331 69.7759 70.0950 70.4605 70.7927 71.1227 71.8805 72.8361 72.8769 73.9825 74.0573 74.0944 74.3050 74.5124 74.6589 74.8662 75.1119 75.4815 75.6645 75.8417 76.0176 76.4811 76.5826 687.3092 688.4003 688.9017 689.9066 690.9147 691.6054 692.9993 693.9375 694.9420 695.5322 695.7213 696.0978 696.4492 696.6845 697.9005 -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 -0.939430 0.460688 0.467319 -0.949379 0.451373 -0.923664 0.458869 0.453978 0.444411 -0.888490 0.464799 -0.900516 0.470384 -0.937296 0.460729 0.466756 -0.913786 0.460690 0.456717 -0.913039 0.466599 0.456102 -0.946658 0.466909 0.457738 -0.932170 0.455385 0.463070 -0.943322 0.449333 0.459725 -0.901539 0.463723 0.467750 -0.895425 0.468429 0.465789 -0.904544 0.469714 0.472276 -0.941143 0.449059 0.462361 0.454690 0.465036 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 8.9394 0.5393 0.5327 8.9494 0.5486 8.9237 0.5411 0.5460 0.5556 8.8885 0.5352 8.9005 0.5296 8.9373 0.5393 0.5332 8.9138 0.5393 0.5433 8.9130 0.5334 0.5439 8.9467 0.5331 0.5423 8.9322 0.5446 0.5369 8.9433 0.5507 0.5403 8.9015 0.5363 0.5322 8.8954 0.5316 0.5342 8.9045 0.5303 0.5277 8.9411 0.5509 0.5376 0.5453 0.5350 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 -0.9394 0.4607 0.4673 -0.9494 0.4514 -0.9237 0.4589 0.4540 0.4444 -0.8885 0.4648 -0.9005 0.4704 -0.9373 0.4607 0.4668 -0.9138 0.4607 0.4567 -0.9130 0.4666 0.4561 -0.9467 0.4669 0.4577 -0.9322 0.4554 0.4631 -0.9433 0.4493 0.4597 -0.9015 0.4637 0.4678 -0.8954 0.4684 0.4658 -0.9045 0.4697 0.4723 -0.9411 0.4491 0.4624 0.4547 0.4650 1.6458 0.7957 0.7663 1.5979 0.8243 1.6178 0.8141 0.8173 0.8105 1.6534 0.7685 1.6830 0.8048 1.6346 0.8080 0.8021 1.6271 0.7717 0.8207 1.6298 0.8056 0.7803 1.6321 0.8057 0.8214 1.6163 0.8076 0.8069 1.6168 0.8226 0.8126 1.6723 0.8116 0.7664 1.6895 0.7652 0.8091 1.6837 0.7644 0.8051 1.6044 0.8203 0.8154 0.8169 0.8110 1.6458 0.7957 0.7663 1.5979 0.8243 1.6178 0.8141 0.8173 0.8105 1.6534 0.7685 1.6830 0.8048 1.6346 0.8080 0.8021 1.6271 0.7717 0.8207 1.6298 0.8056 0.7803 1.6321 0.8057 0.8214 1.6163 0.8076 0.8069 1.6168 0.8226 0.8126 1.6723 0.8116 0.7664 1.6895 0.7652 0.8091 1.6837 0.7644 0.8051 1.6044 0.8203 0.8154 0.8169 0.8110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1363 0.1445 0.6428 0.6555 0.7292 0.7644 0.6667 0.6873 0.1940 0.1583 0.6642 0.7477 0.1656 0.1517 0.1288 0.7705 0.1313 0.6374 0.1118 0.1314 0.1635 0.6922 0.6618 0.1669 0.7729 0.6605 0.1586 0.6747 0.7705 0.1293 0.6558 0.6431 0.1132 0.1619 0.1431 0.1753 0.7196 0.6886 0.6915 0.6572 0.6422 0.7647 0.1465 0.7644 0.6364 0.1204 0.7618 0.6078 0.6993 0.6847 0 15 0 30 0 42 0 44 1 9 2 11 3 4 3 7 3 39 4 28 5 6 5 8 5 32 6 19 7 34 9 10 9 29 11 12 11 14 11 43 12 16 13 14 13 15 13 36 16 17 16 18 18 25 19 20 19 21 20 37 22 23 22 24 22 27 22 42 23 37 24 40 25 26 25 27 28 29 28 30 31 32 31 33 31 44 34 35 34 36 34 41 37 38 37 39 40 41 40 43 -0.021002654 -1144.214789817184 -2.88440 -0.25737 -3.14177 1.08333 0.09684 1.18016 1.22586 0.02753 1.25339 3.58253 9.10606 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:-.5045,-.0664,-.6888;-.8958,3.3997,-1.3245;-3.7617,.8292,2.7025;2.7251,1.9096,.1842;2.2827,1.7935,-.6854;1.458,-1.5029,-3.3572;1.9379,-1.8417,-2.5682;2.0048,2.2072,.774;1.4276,-.5477,-3.2239;-.4011,3.6844,-2.1046;-1.01,3.5307,-2.8339;-2.9796,.6475,2.1727;-3.1411,-.2266,1.742;-1.6627,2.1912,.2227;-2.2698,1.8461,.903;-1.3207,1.3753,-.2027;-3.4244,-1.7353,.9897;-3.8882,-2.2638,1.6461;-2.6146,-2.2522,.7841;2.582,-2.5407,-1.0977;2.8006,-1.8399,-.4507;1.7943,-2.9591,-.7355;.4671,-1.2798,1.5674;1.4145,-1.0721,1.4184;.1465,-.6657,2.2691;-1.1686,-3.2191,.3969;-1.0855,-3.0073,-.545;-.5254,-2.6309,.8343;1.2856,1.4254,-2.0949;.7609,2.2408,-2.2137;.6794,.8373,-1.5931;-.9786,-2.1908,-2.3645;-.1271,-1.9905,-2.8199;-1.6689,-2.0265,-3.0144;.5396,2.6157,1.7652;.517,3.5161,2.1047;-.2516,2.5363,1.1803;3.0075,-.6359,.8463;3.7313,-.7235,1.4741;2.9488,.3313,.615;-.4825,.5176,3.3677;-.0696,1.2954,2.9507;-.1507,-.4973,.1222;-1.4065,.5479,3.0483;-.8059,-.7948,-1.2717; 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 1465.6237042158 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 3.068e-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:-.5045,-.0664,-.6888;-.8958,3.3997,-1.3245;-3.7617,.8292,2.7025;2.7251,1.9096,.1842;2.2827,1.7935,-.6854;1.458,-1.5029,-3.3572;1.9379,-1.8417,-2.5682;2.0048,2.2072,.774;1.4276,-.5477,-3.2239;-.4011,3.6844,-2.1046;-1.01,3.5307,-2.8339;-2.9796,.6475,2.1727;-3.1411,-.2266,1.742;-1.6627,2.1912,.2227;-2.2698,1.8461,.903;-1.3207,1.3753,-.2027;-3.4244,-1.7353,.9897;-3.8882,-2.2638,1.6461;-2.6146,-2.2522,.7841;2.582,-2.5407,-1.0977;2.8006,-1.8399,-.4507;1.7943,-2.9591,-.7355;.4671,-1.2798,1.5674;1.4145,-1.0721,1.4184;.1465,-.6657,2.2691;-1.1686,-3.2191,.3969;-1.0855,-3.0073,-.545;-.5254,-2.6309,.8343;1.2856,1.4254,-2.0949;.7609,2.2408,-2.2137;.6794,.8373,-1.5931;-.9786,-2.1908,-2.3645;-.1271,-1.9905,-2.8199;-1.6689,-2.0265,-3.0144;.5396,2.6157,1.7652;.517,3.5161,2.1047;-.2516,2.5363,1.1803;3.0075,-.6359,.8463;3.7313,-.7235,1.4741;2.9488,.3313,.615;-.4825,.5176,3.3677;-.0696,1.2954,2.9507;-.1507,-.4973,.1222;-1.4065,.5479,3.0483;-.8059,-.7948,-1.2717; 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 3230 GEPOL Volume 1726.0770 GEPOL Surface-area 1333.6136 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33839138 1465.62370422 -2609.96209560 -4500.47008796 1890.50799236 -0.10318408 -2281.41173418 1137.07334280 2.00638925 74.999818372080 74.999818372080 149.999636744161 -75.160304797829 -6.710874999337 -81.871179797166 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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1.6165 0.8227 0.8125 1.6717 0.8116 0.7665 1.6894 0.7653 0.8091 1.6834 0.7644 0.8052 1.6046 0.8203 0.8152 0.8170 0.8110 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1367 0.1443 0.6428 0.6558 0.7291 0.7645 0.6669 0.6874 0.1939 0.1583 0.6642 0.7481 0.1660 0.1516 0.1288 0.7706 0.1310 0.6375 0.1117 0.1313 0.1634 0.6924 0.6613 0.1670 0.7729 0.6606 0.1585 0.6749 0.7705 0.1291 0.6562 0.6433 0.1130 0.1618 0.1428 0.1751 0.7196 0.6889 0.6919 0.6574 0.6417 0.7648 0.1462 0.7644 0.6364 0.1203 0.7619 0.6080 0.6996 0.6849 0 15 0 30 0 42 0 44 1 9 2 11 3 4 3 7 3 39 4 28 5 6 5 8 5 32 6 19 7 34 9 10 9 29 11 12 11 14 11 43 12 16 13 14 13 15 13 36 16 17 16 18 18 25 19 20 19 21 20 37 22 23 22 24 22 27 22 42 23 37 24 40 25 26 25 27 28 29 28 30 31 32 31 33 31 44 34 35 34 36 34 41 37 38 37 39 40 41 40 43 -0.020994902 -1144.214862711050 -2.89038 -0.25583 -3.14621 1.08708 0.09271 1.17979 1.22870 0.02497 1.25367 3.58640 9.11589 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:-.4979,-.0587,-.6902;-.906,3.3973,-1.331;-3.7636,.8276,2.7011;2.7289,1.9122,.1897;2.2854,1.7997,-.6801;1.4532,-1.5145,-3.3619;1.9342,-1.8514,-2.5732;2.0054,2.2076,.7773;1.4272,-.5593,-3.2305;-.4112,3.6851,-2.1097;-1.0175,3.5328,-2.8397;-2.9803,.6462,2.1732;-3.142,-.2279,1.7425;-1.6586,2.19,.2235;-2.267,1.8439,.902;-1.3141,1.3735,-.2001;-3.4256,-1.7369,.9897;-3.8861,-2.2675,1.6468;-2.6158,-2.2534,.7832;2.5782,-2.5428,-1.0966;2.7964,-1.8425,-.4494;1.7911,-2.9601,-.7319;.4651,-1.2794,1.5669;1.4125,-1.0717,1.4212;.1451,-.6668,2.2698;-1.1705,-3.2215,.3942;-1.0858,-3.005,-.5466;-.5268,-2.6339,.8312;1.2934,1.4338,-2.0953;.7652,2.2463,-2.2139;.6862,.8447,-1.5959;-.9795,-2.1866,-2.3635;-.1256,-1.9971,-2.8181;-1.6699,-2.0236,-3.0135;.5395,2.6172,1.7689;.5166,3.518,2.1072;-.251,2.538,1.1833;3.0099,-.6353,.8485;3.7363,-.7224,1.4735;2.954,.3308,.6126;-.4832,.5159,3.3724;-.0727,1.2945,2.9543;-.1465,-.4921,.1205;-1.4065,.548,3.0507;-.804,-.785,-1.2717; 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 1464.8672890965 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 3.075e-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:-.4979,-.0587,-.6902;-.906,3.3973,-1.331;-3.7636,.8276,2.7011;2.7289,1.9122,.1897;2.2854,1.7997,-.6801;1.4532,-1.5145,-3.3619;1.9342,-1.8514,-2.5732;2.0054,2.2076,.7773;1.4272,-.5593,-3.2305;-.4112,3.6851,-2.1097;-1.0175,3.5328,-2.8397;-2.9803,.6462,2.1732;-3.142,-.2279,1.7425;-1.6586,2.19,.2235;-2.267,1.8439,.902;-1.3141,1.3735,-.2001;-3.4256,-1.7369,.9897;-3.8861,-2.2675,1.6468;-2.6158,-2.2534,.7832;2.5782,-2.5428,-1.0966;2.7964,-1.8425,-.4494;1.7911,-2.9601,-.7319;.4651,-1.2794,1.5669;1.4125,-1.0717,1.4212;.1451,-.6668,2.2698;-1.1705,-3.2215,.3942;-1.0858,-3.005,-.5466;-.5268,-2.6339,.8312;1.2934,1.4338,-2.0953;.7652,2.2463,-2.2139;.6862,.8447,-1.5959;-.9795,-2.1866,-2.3635;-.1256,-1.9971,-2.8181;-1.6699,-2.0236,-3.0135;.5395,2.6172,1.7689;.5166,3.518,2.1072;-.251,2.538,1.1833;3.0099,-.6353,.8485;3.7363,-.7224,1.4735;2.954,.3308,.6126;-.4832,.5159,3.3724;-.0727,1.2945,2.9543;-.1465,-.4921,.1205;-1.4065,.548,3.0507;-.804,-.785,-1.2717; 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 3233 GEPOL Volume 1726.1434 GEPOL Surface-area 1334.4727 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33813280 1464.86728910 -2609.20542190 -4498.93936371 1889.73394181 -0.10311778 -2281.41818436 1137.08005155 2.00638309 74.999814896485 74.999814896485 149.999629792971 -75.160924806617 -6.710647870620 -81.871572677237 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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1.6160 0.8229 0.8123 1.6709 0.8114 0.7667 1.6890 0.7654 0.8092 1.6830 0.7645 0.8054 1.6051 0.8205 0.8150 0.8170 0.8108 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1378 0.1437 0.6428 0.6564 0.7291 0.7646 0.6672 0.6878 0.1935 0.1582 0.6644 0.7493 0.1665 0.1511 0.1288 0.7707 0.1301 0.6378 0.1115 0.1311 0.1633 0.6928 0.6600 0.1673 0.7730 0.6609 0.1584 0.6756 0.7706 0.1287 0.6571 0.6438 0.1125 0.1616 0.1421 0.1748 0.7194 0.6897 0.6932 0.6581 0.6410 0.7648 0.1455 0.7645 0.6363 0.1200 0.7621 0.6087 0.7001 0.6853 0 15 0 30 0 42 0 44 1 9 2 11 3 4 3 7 3 39 4 28 5 6 5 8 5 32 6 19 7 34 9 10 9 29 11 12 11 14 11 43 12 16 13 14 13 15 13 36 16 17 16 18 18 25 19 20 19 21 20 37 22 23 22 24 22 27 22 42 23 37 24 40 25 26 25 27 28 29 28 30 31 32 31 33 31 44 34 35 34 36 34 41 37 38 37 39 40 41 40 43 -0.020970851 -1144.214878058248 -2.88643 -0.25297 -3.13940 1.07653 0.08110 1.15763 1.21696 0.01695 1.23391 3.56629 9.06479 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:-.4964,-.0581,-.6906;-.9089,3.3972,-1.3321;-3.7635,.8274,2.7009;2.7296,1.9131,.1905;2.2868,1.8004,-.6795;1.4538,-1.5176,-3.3627;1.9339,-1.8536,-2.5729;2.0065,2.209,.778;1.4275,-.5622,-3.2328;-.4139,3.6852,-2.1106;-1.0199,3.532,-2.8415;-2.9802,.6459,2.1728;-3.1417,-.2282,1.7422;-1.6576,2.1897,.2235;-2.2664,1.8438,.9018;-1.313,1.3732,-.2004;-3.4259,-1.7374,.9896;-3.8865,-2.268,1.6467;-2.6162,-2.2539,.7829;2.5774,-2.5442,-1.0957;2.7961,-1.8425,-.4501;1.7896,-2.9601,-.7308;.4653,-1.2791,1.5668;1.4129,-1.0719,1.4212;.1455,-.6665,2.2699;-1.1705,-3.2211,.3931;-1.0862,-3.0047,-.5478;-.527,-2.6334,.8303;1.2948,1.4359,-2.0957;.7661,2.2482,-2.2143;.6883,.8463,-1.5961;-.9801,-2.1876,-2.3633;-.1277,-1.9928,-2.8191;-1.6722,-2.0244,-3.0113;.5398,2.6172,1.7697;.5166,3.5179,2.1082;-.2508,2.5377,1.1841;3.0111,-.6352,.8479;3.7369,-.7234,1.4734;2.953,.3319,.617;-.4836,.5157,3.373;-.0728,1.2944,2.9554;-.1454,-.4912,.1205;-1.4069,.5476,3.0515;-.802,-.7848,-1.2721; 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 1464.6702287801 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 3.076e-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 0.015 sec Total time needed 0.032 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:-.4964,-.0581,-.6906;-.9089,3.3972,-1.3321;-3.7635,.8274,2.7009;2.7296,1.9131,.1905;2.2868,1.8004,-.6795;1.4538,-1.5176,-3.3627;1.9339,-1.8536,-2.5729;2.0065,2.209,.778;1.4275,-.5622,-3.2328;-.4139,3.6852,-2.1106;-1.0199,3.532,-2.8415;-2.9802,.6459,2.1728;-3.1417,-.2282,1.7422;-1.6576,2.1897,.2235;-2.2664,1.8438,.9018;-1.313,1.3732,-.2004;-3.4259,-1.7374,.9896;-3.8865,-2.268,1.6467;-2.6162,-2.2539,.7829;2.5774,-2.5442,-1.0957;2.7961,-1.8425,-.4501;1.7896,-2.9601,-.7308;.4653,-1.2791,1.5668;1.4129,-1.0719,1.4212;.1455,-.6665,2.2699;-1.1705,-3.2211,.3931;-1.0862,-3.0047,-.5478;-.527,-2.6334,.8303;1.2948,1.4359,-2.0957;.7661,2.2482,-2.2143;.6883,.8463,-1.5961;-.9801,-2.1876,-2.3633;-.1277,-1.9928,-2.8191;-1.6722,-2.0244,-3.0113;.5398,2.6172,1.7697;.5166,3.5179,2.1082;-.2508,2.5377,1.1841;3.0111,-.6352,.8479;3.7369,-.7234,1.4734;2.953,.3319,.617;-.4836,.5157,3.373;-.0728,1.2944,2.9554;-.1454,-.4912,.1205;-1.4069,.5476,3.0515;-.802,-.7848,-1.2721; 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 3235 GEPOL Volume 1726.3649 GEPOL Surface-area 1334.8524 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33810059 1464.67022878 -2609.00832937 -4498.54268845 1889.53435908 -0.10320874 -2281.41282323 1137.07472264 2.00638778 74.999813730053 74.999813730053 149.999627460107 -75.160259723090 -6.710538670173 -81.870798393263 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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1.6157 0.8230 0.8124 1.6710 0.8114 0.7667 1.6889 0.7654 0.8093 1.6828 0.7646 0.8055 1.6050 0.8205 0.8150 0.8170 0.8109 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1381 0.1435 0.6428 0.6566 0.7292 0.7646 0.6674 0.6878 0.1933 0.1581 0.6644 0.7496 0.1667 0.1511 0.1287 0.7707 0.1299 0.6379 0.1114 0.1311 0.1632 0.6929 0.6597 0.1674 0.7731 0.6609 0.1584 0.6757 0.7705 0.1286 0.6574 0.6439 0.1123 0.1616 0.1419 0.1747 0.7191 0.6898 0.6935 0.6583 0.6408 0.7649 0.1455 0.7646 0.6362 0.1200 0.7621 0.6089 0.7002 0.6854 0 15 0 30 0 42 0 44 1 9 2 11 3 4 3 7 3 39 4 28 5 6 5 8 5 32 6 19 7 34 9 10 9 29 11 12 11 14 11 43 12 16 13 14 13 15 13 36 16 17 16 18 18 25 19 20 19 21 20 37 22 23 22 24 22 27 22 42 23 37 24 40 25 26 25 27 28 29 28 30 31 32 31 33 31 44 34 35 34 36 34 41 37 38 37 39 40 41 40 43 -0.020965133 -1144.214888703885 -2.89240 -0.25292 -3.14532 1.08221 0.07821 1.16042 1.22062 0.01507 1.23569 3.57304 9.08193 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:-.4964,-.0581,-.6906;-.9089,3.3972,-1.3321;-3.7635,.8274,2.7009;2.7296,1.9131,.1905;2.2868,1.8004,-.6795;1.4538,-1.5176,-3.3627;1.9339,-1.8536,-2.5729;2.0065,2.209,.778;1.4275,-.5622,-3.2328;-.4139,3.6852,-2.1106;-1.0199,3.532,-2.8415;-2.9802,.6459,2.1728;-3.1417,-.2282,1.7422;-1.6576,2.1897,.2235;-2.2664,1.8438,.9018;-1.313,1.3732,-.2004;-3.4259,-1.7374,.9896;-3.8865,-2.268,1.6467;-2.6162,-2.2539,.7829;2.5774,-2.5442,-1.0957;2.7961,-1.8425,-.4501;1.7896,-2.9601,-.7308;.4653,-1.2791,1.5668;1.4129,-1.0719,1.4212;.1455,-.6665,2.2699;-1.1705,-3.2211,.3931;-1.0862,-3.0047,-.5478;-.527,-2.6334,.8303;1.2948,1.4359,-2.0957;.7661,2.2482,-2.2143;.6883,.8463,-1.5961;-.9801,-2.1876,-2.3633;-.1277,-1.9928,-2.8191;-1.6722,-2.0244,-3.0113;.5398,2.6172,1.7697;.5166,3.5179,2.1082;-.2508,2.5377,1.1841;3.0111,-.6352,.8479;3.7369,-.7234,1.4734;2.953,.3319,.617;-.4836,.5157,3.373;-.0728,1.2944,2.9554;-.1454,-.4912,.1205;-1.4069,.5476,3.0515;-.802,-.7848,-1.2721; 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 1464.6702287801 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 3.076e-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:-.4964,-.0581,-.6906;-.9089,3.3972,-1.3321;-3.7635,.8274,2.7009;2.7296,1.9131,.1905;2.2868,1.8004,-.6795;1.4538,-1.5176,-3.3627;1.9339,-1.8536,-2.5729;2.0065,2.209,.778;1.4275,-.5622,-3.2328;-.4139,3.6852,-2.1106;-1.0199,3.532,-2.8415;-2.9802,.6459,2.1728;-3.1417,-.2282,1.7422;-1.6576,2.1897,.2235;-2.2664,1.8438,.9018;-1.313,1.3732,-.2004;-3.4259,-1.7374,.9896;-3.8865,-2.268,1.6467;-2.6162,-2.2539,.7829;2.5774,-2.5442,-1.0957;2.7961,-1.8425,-.4501;1.7896,-2.9601,-.7308;.4653,-1.2791,1.5668;1.4129,-1.0719,1.4212;.1455,-.6665,2.2699;-1.1705,-3.2211,.3931;-1.0862,-3.0047,-.5478;-.527,-2.6334,.8303;1.2948,1.4359,-2.0957;.7661,2.2482,-2.2143;.6883,.8463,-1.5961;-.9801,-2.1876,-2.3633;-.1277,-1.9928,-2.8191;-1.6722,-2.0244,-3.0113;.5398,2.6172,1.7697;.5166,3.5179,2.1082;-.2508,2.5377,1.1841;3.0111,-.6352,.8479;3.7369,-.7234,1.4734;2.953,.3319,.617;-.4836,.5157,3.373;-.0728,1.2944,2.9554;-.1454,-.4912,.1205;-1.4069,.5476,3.0515;-.802,-.7848,-1.2721; 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 3235 GEPOL Volume 1726.3649 GEPOL Surface-area 1334.8524 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.33811786 1464.67022878 -2609.00834664 -4498.54367867 1889.53533203 -0.10320800 -2281.41392102 1137.07580316 2.00638683 74.999813733330 74.999813733330 149.999627466659 -75.160290181627 -6.710539646119 -81.870829827746 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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