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:3.1282,1.0642,1.8131;-.3268,2.088,.1531;-1.2348,2.0715,-3.3004;2.3585,-1.5842,2.4746;2.7557,-.7028,2.3472;-.5511,3.256,1.3522;.0102,4.0039,1.1137;1.442,-1.3825,2.7534;-.0532,2.7982,2.0736;-.1915,1.3101,-.4452;-.6289,.5617,.0215;-1.1955,1.1924,-2.9088;-.8661,1.3288,-1.9849;-3.7079,1.0211,.3467;-3.7327,.6632,-.5702;-3.1773,1.8233,.278;-.1742,-.7125,3.1503;-.6826,-1.113,3.8622;-.7498,-.7462,2.3504;-3.552,-.1289,-2.1531;-3.1255,-.9601,-1.8766;-2.808,.391,-2.5126;2.4077,.5656,-.7786;1.4741,.8573,-.6633;2.3795,-.4011,-.6247;2.2673,-2.1541,-.1342;2.2612,-2.0168,.8482;3.1142,-2.5654,-.3346;.8555,1.9055,3.2158;1.6903,1.7199,2.746;.4284,1.0294,3.2789;.4353,-2.5936,-2.1975;.6443,-1.7916,-2.7215;1.0197,-2.5234,-1.4206;-1.5906,-.6242,.8942;-2.406,-.0749,.8446;-1.7146,-1.3289,.2157;-1.9897,-2.3039,-1.1713;-2.3193,-3.1878,-.9784;-1.095,-2.429,-1.5872;1.1247,-.2427,-3.5104;.3028,.2755,-3.4042;2.938,.9697,.8511;1.6967,.0793,-2.8007;4.0224,1.4141,1.8758; 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 1459.4727364007 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 0.017 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:3.1282,1.0642,1.8131;-.3268,2.088,.1531;-1.2348,2.0715,-3.3004;2.3585,-1.5842,2.4746;2.7557,-.7028,2.3472;-.5511,3.256,1.3522;.0102,4.0039,1.1137;1.442,-1.3825,2.7534;-.0532,2.7982,2.0736;-.1915,1.3101,-.4452;-.6289,.5617,.0215;-1.1955,1.1924,-2.9088;-.8661,1.3288,-1.9849;-3.7079,1.0211,.3467;-3.7327,.6632,-.5702;-3.1773,1.8233,.278;-.1742,-.7125,3.1503;-.6826,-1.113,3.8622;-.7498,-.7462,2.3504;-3.552,-.1289,-2.1531;-3.1255,-.9601,-1.8766;-2.808,.391,-2.5126;2.4077,.5656,-.7786;1.4741,.8573,-.6633;2.3795,-.4011,-.6247;2.2673,-2.1541,-.1342;2.2612,-2.0168,.8482;3.1142,-2.5654,-.3346;.8555,1.9055,3.2158;1.6903,1.7199,2.746;.4284,1.0294,3.2789;.4353,-2.5936,-2.1975;.6443,-1.7916,-2.7215;1.0197,-2.5234,-1.4206;-1.5906,-.6242,.8942;-2.406,-.0749,.8446;-1.7146,-1.3289,.2157;-1.9897,-2.3039,-1.1713;-2.3193,-3.1878,-.9784;-1.095,-2.429,-1.5872;1.1247,-.2427,-3.5104;.3028,.2755,-3.4042;2.938,.9697,.8511;1.6967,.0793,-2.8007;4.0224,1.4141,1.8758; 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 3186 GEPOL Volume 1711.2291 GEPOL Surface-area 1312.2609 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34592699 1459.47273640 -2603.81866339 -4488.01050091 1884.19183752 -0.09912894 -2281.38732695 1137.04139997 2.00642415 74.999984029199 74.999984029199 149.999968058399 -75.156885465793 -6.714597809608 -81.871483275402 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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3.7951 4.1099 4.5180 4.6071 4.9000 5.2238 6.1036 6.4155 6.4810 6.5132 6.6381 7.1002 7.4626 8.3314 8.5020 8.7268 8.8871 8.9651 9.0204 9.2330 9.4084 9.4698 9.6474 9.7834 9.8990 10.1282 10.2406 10.3702 21.4579 21.9105 22.1253 22.3862 22.8140 22.9454 23.0416 23.5414 23.7345 24.0355 24.2341 24.4406 24.5092 24.7317 24.9634 25.0920 25.1947 25.5919 25.6370 25.7941 25.9537 26.1675 26.2570 26.4597 26.5325 26.8792 27.0810 27.3054 27.4373 27.8802 27.9312 28.0917 28.3046 28.4072 28.6647 28.9487 29.3995 29.8742 29.9805 30.2245 30.2682 30.5056 30.6853 30.8367 31.1408 31.3096 31.5680 31.7843 31.9021 32.1476 32.5531 32.6497 32.8280 33.1004 33.2309 33.4080 33.5872 33.6403 33.7479 34.1333 34.2587 34.4760 34.7028 35.1588 35.8454 36.7870 37.2027 37.6510 38.5053 38.7893 38.9054 39.3786 40.1667 41.0448 41.3490 46.0835 47.3045 47.4349 47.9453 48.1012 48.1794 48.2573 48.2681 48.2909 48.3062 48.3544 48.3925 48.4241 48.4587 48.4816 48.5467 48.5719 48.6114 48.6278 48.6531 48.6670 48.7161 48.7335 48.7955 48.8810 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0.475790 -0.913065 0.454005 0.453807 -0.898681 0.469470 0.481256 -0.938497 0.451779 0.451831 -0.941050 0.462930 0.453113 -0.903322 0.470129 0.466073 -0.942535 0.454349 0.453699 -0.946533 0.450289 0.458528 -0.934995 0.460421 0.471649 -0.904135 0.467511 0.474270 -0.921792 0.454771 0.463285 0.439810 0.469148 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 8.8966 0.5322 0.5325 8.9405 0.5490 8.9161 0.5407 0.5415 0.5384 8.9397 0.5368 8.8993 0.5242 8.9131 0.5460 0.5462 8.8987 0.5305 0.5187 8.9385 0.5482 0.5482 8.9410 0.5371 0.5469 8.9033 0.5299 0.5339 8.9425 0.5457 0.5463 8.9465 0.5497 0.5415 8.9350 0.5396 0.5284 8.9041 0.5325 0.5257 8.9218 0.5452 0.5367 0.5602 0.5309 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 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1.6014 0.8158 0.8162 1.5989 0.8249 0.8104 1.6589 0.8138 0.8029 1.6827 0.7660 0.8019 1.6158 0.8174 0.8114 0.8195 0.7652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1178 0.1214 0.6435 0.7632 0.1760 0.6314 0.7652 0.6986 0.6825 0.1815 0.7744 0.6451 0.1316 0.1687 0.6478 0.1596 0.1456 0.1576 0.6281 0.1242 0.1330 0.6634 0.7729 0.1583 0.1582 0.7624 0.6380 0.1229 0.1459 0.7068 0.6946 0.1081 0.6599 0.6779 0.1624 0.1357 0.6221 0.7657 0.1151 0.6934 0.6938 0.6748 0.6934 0.1836 0.1516 0.6531 0.6432 0.1551 0.7641 0.6155 0.6851 0.7386 0 4 0 29 0 42 0 44 1 5 1 9 2 11 3 4 3 7 3 26 5 6 5 8 7 16 8 28 9 10 9 12 9 23 10 34 11 12 11 21 11 41 13 14 13 15 13 35 14 19 16 17 16 18 16 30 18 34 19 20 19 21 20 37 22 23 22 24 22 42 24 25 25 26 25 27 25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020624110 -1144.219393105638 1.67238 -0.01211 1.66028 0.75728 -0.03983 0.71745 0.78058 0.22648 1.00706 2.07013 5.26184 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:3.1284,1.0647,1.8132;-.3262,2.0872,.1537;-1.2387,2.0717,-3.2988;2.3589,-1.583,2.4739;2.7575,-.7027,2.3467;-.5486,3.257,1.3554;.0091,4.003,1.1118;1.4431,-1.3801,2.7528;-.0478,2.7985,2.074;-.1927,1.3107,-.4459;-.6291,.5628,.0213;-1.1949,1.1924,-2.9094;-.8718,1.3294,-1.9838;-3.7082,1.0199,.3432;-3.728,.6587,-.5717;-3.182,1.8232,.2712;-.1753,-.7118,3.1512;-.6828,-1.1113,3.8643;-.7516,-.7449,2.3523;-3.549,-.1276,-2.1532;-3.1219,-.9567,-1.874;-2.8052,.3945,-2.5088;2.4081,.5663,-.7788;1.4753,.8569,-.6598;2.381,-.4,-.6232;2.2664,-2.155,-.1348;2.26,-2.0164,.8473;3.1146,-2.5641,-.333;.8549,1.9056,3.2176;1.6897,1.7188,2.7489;.4249,1.0317,3.2773;.433,-2.5922,-2.1981;.6431,-1.7902,-2.7215;1.019,-2.5235,-1.4224;-1.5912,-.6265,.8953;-2.4058,-.0779,.8422;-1.7126,-1.3304,.2161;-1.9903,-2.3052,-1.1716;-2.3185,-3.1887,-.9772;-1.0955,-2.4297,-1.5875;1.124,-.2437,-3.5127;.3023,.2741,-3.4053;2.9392,.9643,.8524;1.6953,.0804,-2.8036;4.0235,1.4119,1.8741; 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 1459.4639152688 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 3.047e-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:3.1284,1.0647,1.8132;-.3262,2.0872,.1537;-1.2387,2.0717,-3.2988;2.3589,-1.583,2.4739;2.7575,-.7027,2.3467;-.5486,3.257,1.3554;.0091,4.003,1.1118;1.4431,-1.3801,2.7528;-.0478,2.7985,2.074;-.1927,1.3107,-.4459;-.6291,.5628,.0213;-1.1949,1.1924,-2.9094;-.8718,1.3294,-1.9838;-3.7082,1.0199,.3432;-3.728,.6587,-.5717;-3.182,1.8232,.2712;-.1753,-.7118,3.1512;-.6828,-1.1113,3.8643;-.7516,-.7449,2.3523;-3.549,-.1276,-2.1532;-3.1219,-.9567,-1.874;-2.8052,.3945,-2.5088;2.4081,.5663,-.7788;1.4753,.8569,-.6598;2.381,-.4,-.6232;2.2664,-2.155,-.1348;2.26,-2.0164,.8473;3.1146,-2.5641,-.333;.8549,1.9056,3.2176;1.6897,1.7188,2.7489;.4249,1.0317,3.2773;.433,-2.5922,-2.1981;.6431,-1.7902,-2.7215;1.019,-2.5235,-1.4224;-1.5912,-.6265,.8953;-2.4058,-.0779,.8422;-1.7126,-1.3304,.2161;-1.9903,-2.3052,-1.1716;-2.3185,-3.1887,-.9772;-1.0955,-2.4297,-1.5875;1.124,-.2437,-3.5127;.3023,.2741,-3.4053;2.9392,.9643,.8524;1.6953,.0804,-2.8036;4.0235,1.4119,1.8741; 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 3189 GEPOL Volume 1710.9966 GEPOL Surface-area 1312.3142 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34596005 1459.46391527 -2603.80987532 -4487.95389406 1884.14401874 -0.09939380 -2281.41929848 1137.07333843 2.00639591 74.999988861825 74.999988861825 149.999977723650 -75.160553142296 -6.714798673727 -81.875351816023 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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1.6016 0.8156 0.8161 1.5990 0.8248 0.8103 1.6586 0.8139 0.8030 1.6824 0.7661 0.8017 1.6162 0.8173 0.8116 0.8194 0.7652 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1178 0.1211 0.6436 0.7632 0.1756 0.6320 0.7651 0.6986 0.6828 0.1813 0.7744 0.6446 0.1314 0.1690 0.6485 0.1593 0.1452 0.1571 0.6282 0.1247 0.1328 0.6628 0.7732 0.1579 0.1590 0.7625 0.6381 0.1229 0.1457 0.7066 0.6940 0.1082 0.6604 0.6782 0.1624 0.1355 0.6224 0.7658 0.1150 0.6935 0.6938 0.6746 0.6935 0.1838 0.1518 0.6536 0.6434 0.1551 0.7641 0.6153 0.6852 0.7390 0 4 0 29 0 42 0 44 1 5 1 9 2 11 3 4 3 7 3 26 5 6 5 8 7 16 8 28 9 10 9 12 9 23 10 34 11 12 11 21 11 41 13 14 13 15 13 35 14 19 16 17 16 18 16 30 18 34 19 20 19 21 20 37 22 23 22 24 22 42 24 25 25 26 25 27 25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020625602 -1144.219495470654 1.67584 -0.00487 1.67097 0.75522 -0.04108 0.71414 0.78662 0.22166 1.00828 2.07817 5.28228 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:3.1302,1.0631,1.815;-.3271,2.0862,.1544;-1.244,2.0718,-3.2989;2.3591,-1.5822,2.4738;2.7588,-.7026,2.3467;-.5454,3.2587,1.358;.0121,4.0025,1.1121;1.4439,-1.3784,2.7526;-.0466,2.7982,2.0766;-.1931,1.3111,-.4458;-.6293,.5633,.0206;-1.1971,1.1931,-2.9087;-.8692,1.3322,-1.9855;-3.7093,1.0181,.3389;-3.7272,.6568,-.5758;-3.1847,1.8216,.2655;-.1768,-.7102,3.1533;-.6838,-1.1091,3.867;-.7518,-.7454,2.354;-3.5447,-.1263,-2.1511;-3.1184,-.9559,-1.8736;-2.8015,.3949,-2.5088;2.4105,.5664,-.7767;1.4775,.8567,-.663;2.3812,-.4,-.6239;2.2657,-2.156,-.1352;2.2596,-2.0166,.8467;3.1148,-2.5637,-.3319;.8545,1.9067,3.2188;1.6896,1.719,2.7513;.4243,1.0337,3.2799;.4307,-2.591,-2.199;.641,-1.7892,-2.7225;1.0171,-2.5217,-1.4236;-1.5917,-.6293,.8968;-2.405,-.08,.8426;-1.7139,-1.3329,.2177;-1.9905,-2.307,-1.1716;-2.3177,-3.1904,-.9765;-1.0956,-2.4305,-1.5878;1.1211,-.2446,-3.5156;.3006,.2743,-3.4067;2.9369,.9665,.8554;1.693,.0805,-2.8075;4.0257,1.4095,1.873; 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 1459.3195257354 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 3.042e-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:3.1302,1.0631,1.815;-.3271,2.0862,.1544;-1.244,2.0718,-3.2989;2.3591,-1.5822,2.4738;2.7588,-.7026,2.3467;-.5454,3.2587,1.358;.0121,4.0025,1.1121;1.4439,-1.3784,2.7526;-.0466,2.7982,2.0766;-.1931,1.3111,-.4458;-.6293,.5633,.0206;-1.1971,1.1931,-2.9087;-.8692,1.3322,-1.9855;-3.7093,1.0181,.3389;-3.7272,.6568,-.5758;-3.1847,1.8216,.2655;-.1768,-.7102,3.1533;-.6838,-1.1091,3.867;-.7518,-.7454,2.354;-3.5447,-.1263,-2.1511;-3.1184,-.9559,-1.8736;-2.8015,.3949,-2.5088;2.4105,.5664,-.7767;1.4775,.8567,-.663;2.3812,-.4,-.6239;2.2657,-2.156,-.1352;2.2596,-2.0166,.8467;3.1148,-2.5637,-.3319;.8545,1.9067,3.2188;1.6896,1.719,2.7513;.4243,1.0337,3.2799;.4307,-2.591,-2.199;.641,-1.7892,-2.7225;1.0171,-2.5217,-1.4236;-1.5917,-.6293,.8968;-2.405,-.08,.8426;-1.7139,-1.3329,.2177;-1.9905,-2.307,-1.1716;-2.3177,-3.1904,-.9765;-1.0956,-2.4305,-1.5878;1.1211,-.2446,-3.5156;.3006,.2743,-3.4067;2.9369,.9665,.8554;1.693,.0805,-2.8075;4.0257,1.4095,1.873; 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 3187 GEPOL Volume 1710.9104 GEPOL Surface-area 1312.3737 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34590190 1459.31952574 -2603.66542764 -4487.65233306 1883.98690542 -0.09935666 -2281.43336076 1137.08745885 2.00638336 74.999988301836 74.999988301836 149.999976603672 -75.162562486016 -6.714887158437 -81.877449644452 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 22 42 24 25 25 26 25 27 25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020619408 -1144.219515744750 1.67633 0.00463 1.68095 0.75749 -0.04285 0.71464 0.77247 0.21274 0.98521 2.07532 5.27504 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:3.1317,1.0636,1.8156;-.3265,2.0861,.1552;-1.2497,2.0748,-3.2977;2.3598,-1.5806,2.4737;2.7592,-.7008,2.3463;-.5417,3.26,1.3626;.0137,4.0039,1.1114;1.445,-1.3775,2.7535;-.0411,2.8002,2.0805;-.1946,1.3122,-.4461;-.6291,.5643,.0207;-1.1985,1.1952,-2.9101;-.8735,1.3332,-1.9859;-3.7125,1.0163,.3322;-3.7268,.6524,-.5823;-3.1872,1.8194,.2574;-.1785,-.7087,3.1566;-.6845,-1.1062,3.8716;-.754,-.7446,2.3579;-3.5391,-.1264,-2.1521;-3.1139,-.9562,-1.8735;-2.7949,.3955,-2.5079;2.4123,.5664,-.7787;1.4805,.8571,-.6604;2.3828,-.3997,-.625;2.2644,-2.1571,-.1358;2.2581,-2.0164,.8457;3.1146,-2.5635,-.3306;.8549,1.908,3.2222;1.69,1.72,2.7551;.4236,1.0354,3.2825;.4277,-2.5894,-2.2005;.6378,-1.7875,-2.7243;1.0151,-2.5204,-1.426;-1.5933,-.6325,.8993;-2.4065,-.0837,.8431;-1.7138,-1.3357,.2197;-1.9909,-2.3095,-1.171;-2.3171,-3.1932,-.9755;-1.0958,-2.4318,-1.5881;1.1183,-.2452,-3.5188;.2981,.2743,-3.4102;2.9411,.9625,.8559;1.6899,.0817,-2.8112;4.0287,1.4061,1.874; 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 1458.8764610734 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 3.038e-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:3.1317,1.0636,1.8156;-.3265,2.0861,.1552;-1.2497,2.0748,-3.2977;2.3598,-1.5806,2.4737;2.7592,-.7008,2.3463;-.5417,3.26,1.3626;.0137,4.0039,1.1114;1.445,-1.3775,2.7535;-.0411,2.8002,2.0805;-.1946,1.3122,-.4461;-.6291,.5643,.0207;-1.1985,1.1952,-2.9101;-.8735,1.3332,-1.9859;-3.7125,1.0163,.3322;-3.7268,.6524,-.5823;-3.1872,1.8194,.2574;-.1785,-.7087,3.1566;-.6845,-1.1062,3.8716;-.754,-.7446,2.3579;-3.5391,-.1264,-2.1521;-3.1139,-.9562,-1.8735;-2.7949,.3955,-2.5079;2.4123,.5664,-.7787;1.4805,.8571,-.6604;2.3828,-.3997,-.625;2.2644,-2.1571,-.1358;2.2581,-2.0164,.8457;3.1146,-2.5635,-.3306;.8549,1.908,3.2222;1.69,1.72,2.7551;.4236,1.0354,3.2825;.4277,-2.5894,-2.2005;.6378,-1.7875,-2.7243;1.0151,-2.5204,-1.426;-1.5933,-.6325,.8993;-2.4065,-.0837,.8431;-1.7138,-1.3357,.2197;-1.9909,-2.3095,-1.171;-2.3171,-3.1932,-.9755;-1.0958,-2.4318,-1.5881;1.1183,-.2452,-3.5188;.2981,.2743,-3.4102;2.9411,.9625,.8559;1.6899,.0817,-2.8112;4.0287,1.4061,1.874; 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 3190 GEPOL Volume 1711.1842 GEPOL Surface-area 1312.9831 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34576313 1458.87646107 -2603.22222421 -4486.75630204 1883.53407783 -0.09955085 -2281.42804149 1137.08227836 2.00638783 74.999995515199 74.999995515199 149.999991030398 -75.162198363820 -6.714736873717 -81.876935237537 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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1.6025 0.8155 0.8160 1.5993 0.8246 0.8102 1.6584 0.8143 0.8032 1.6819 0.7662 0.8016 1.6174 0.8169 0.8116 0.8189 0.7652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1184 0.1203 0.6441 0.7633 0.1749 0.6331 0.7649 0.6981 0.6837 0.1809 0.7745 0.6440 0.1307 0.1696 0.6502 0.1589 0.1440 0.1558 0.6284 0.1262 0.1322 0.6612 0.7739 0.1570 0.1609 0.7625 0.6385 0.1228 0.1455 0.7062 0.6922 0.1086 0.6619 0.6787 0.1620 0.1352 0.6230 0.7659 0.1146 0.6941 0.6937 0.6742 0.6936 0.1844 0.1520 0.6549 0.6439 0.1549 0.7642 0.6145 0.6856 0.7398 0 4 0 29 0 42 0 44 1 5 1 9 2 11 3 4 3 7 3 26 5 6 5 8 7 16 8 28 9 10 9 12 9 23 10 34 11 12 11 21 11 41 13 14 13 15 13 35 14 19 16 17 16 18 16 30 18 34 19 20 19 21 20 37 22 23 22 24 22 42 24 25 25 26 25 27 25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020606121 -1144.219461211097 1.68456 0.01347 1.69803 0.75356 -0.04431 0.70925 0.77741 0.20783 0.98525 2.08736 5.30564 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:3.1333,1.0613,1.8167;-.3259,2.0872,.1555;-1.2487,2.0753,-3.299;2.3593,-1.5811,2.4742;2.7595,-.7014,2.3467;-.5407,3.2607,1.3623;.0169,4.005,1.1146;1.4446,-1.3772,2.7539;-.0419,2.7996,2.0808;-.1943,1.3129,-.4458;-.6296,.5649,.0205;-1.1999,1.1962,-2.9097;-.8747,1.3345,-1.9854;-3.7132,1.0152,.3306;-3.7265,.6511,-.5844;-3.1878,1.819,.257;-.1788,-.7076,3.1581;-.6847,-1.1062,3.8727;-.7545,-.7434,2.3593;-3.5388,-.1289,-2.1544;-3.1123,-.958,-1.8744;-2.7948,.3948,-2.5089;2.4131,.5668,-.7784;1.4804,.8568,-.6643;2.3841,-.3994,-.6247;2.2639,-2.1564,-.1359;2.258,-2.0166,.8458;3.1132,-2.5645,-.3316;.8562,1.9083,3.2235;1.6912,1.7204,2.7561;.4248,1.0353,3.284;.4276,-2.5891,-2.2012;.6374,-1.7872,-2.7251;1.0147,-2.5203,-1.4264;-1.5937,-.6324,.8997;-2.4074,-.0839,.8433;-1.7138,-1.3361,.2204;-1.9906,-2.3101,-1.1702;-2.318,-3.1938,-.9755;-1.0956,-2.433,-1.5874;1.1168,-.2445,-3.5199;.2963,.2746,-3.4106;2.9402,.9648,.8567;1.6891,.0809,-2.8123;4.029,1.4074,1.8743; 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 1458.6535330564 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 3.040e-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:3.1333,1.0613,1.8167;-.3259,2.0872,.1555;-1.2487,2.0753,-3.299;2.3593,-1.5811,2.4742;2.7595,-.7014,2.3467;-.5407,3.2607,1.3623;.0169,4.005,1.1146;1.4446,-1.3772,2.7539;-.0419,2.7996,2.0808;-.1943,1.3129,-.4458;-.6296,.5649,.0205;-1.1999,1.1962,-2.9097;-.8747,1.3345,-1.9854;-3.7132,1.0152,.3306;-3.7265,.6511,-.5844;-3.1878,1.819,.257;-.1788,-.7076,3.1581;-.6847,-1.1062,3.8727;-.7545,-.7434,2.3593;-3.5388,-.1289,-2.1544;-3.1123,-.958,-1.8744;-2.7948,.3948,-2.5089;2.4131,.5668,-.7784;1.4804,.8568,-.6643;2.3841,-.3994,-.6247;2.2639,-2.1564,-.1359;2.258,-2.0166,.8458;3.1132,-2.5645,-.3316;.8562,1.9083,3.2235;1.6912,1.7204,2.7561;.4248,1.0353,3.284;.4276,-2.5891,-2.2012;.6374,-1.7872,-2.7251;1.0147,-2.5203,-1.4264;-1.5937,-.6324,.8997;-2.4074,-.0839,.8433;-1.7138,-1.3361,.2204;-1.9906,-2.3101,-1.1702;-2.318,-3.1938,-.9755;-1.0956,-2.433,-1.5874;1.1168,-.2445,-3.5199;.2963,.2746,-3.4106;2.9402,.9648,.8567;1.6891,.0809,-2.8123;4.029,1.4074,1.8743; 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 3190 GEPOL Volume 1711.4248 GEPOL Surface-area 1313.1988 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34581846 1458.65353306 -2602.99935151 -4486.32052859 1883.32117708 -0.09954982 -2281.41654601 1137.07072755 2.00639810 74.999996951189 74.999996951189 149.999993902378 -75.160576718770 -6.714577780355 -81.875154499126 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 22 42 24 25 25 26 25 27 25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020599390 -1144.219532701789 1.68360 0.01699 1.70060 0.75583 -0.04403 0.71180 0.77597 0.20476 0.98073 2.08818 5.30774 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:3.1346,1.0607,1.8175;-.3264,2.0879,.1574;-1.2534,2.0764,-3.2993;2.3587,-1.5807,2.4744;2.7592,-.701,2.3467;-.5387,3.2617,1.3642;.0197,4.0052,1.1156;1.4445,-1.3765,2.7554;-.0384,2.8011,2.0821;-.1948,1.3139,-.4446;-.6302,.5653,.0204;-1.2014,1.198,-2.9087;-.8719,1.3381,-1.9862;-3.7145,1.0139,.3268;-3.7254,.6476,-.5876;-3.1893,1.8177,.2532;-.1795,-.7054,3.1602;-.6853,-1.1036,3.8752;-.755,-.7436,2.3614;-3.5362,-.1315,-2.1558;-3.11,-.9614,-1.8771;-2.7923,.3916,-2.5118;2.4136,.5668,-.7784;1.4813,.8578,-.6647;2.3833,-.3997,-.6262;2.263,-2.1565,-.1363;2.2564,-2.0158,.8452;3.1127,-2.5642,-.3315;.8577,1.9086,3.2261;1.693,1.7202,2.7596;.4256,1.0359,3.286;.4264,-2.5887,-2.2021;.6357,-1.7868,-2.7263;1.0141,-2.5202,-1.4278;-1.595,-.633,.9012;-2.4081,-.0838,.8427;-1.7143,-1.337,.2219;-1.9908,-2.3113,-1.1689;-2.3172,-3.1956,-.975;-1.0961,-2.4328,-1.5876;1.1134,-.2442,-3.521;.2941,.2765,-3.4116;2.9412,.9647,.8575;1.6882,.0815,-2.8156;4.0314,1.4044,1.8749; 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 1458.4345229811 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 3.041e-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:3.1346,1.0607,1.8175;-.3264,2.0879,.1574;-1.2534,2.0764,-3.2993;2.3587,-1.5807,2.4744;2.7592,-.701,2.3467;-.5387,3.2617,1.3642;.0197,4.0052,1.1156;1.4445,-1.3765,2.7554;-.0384,2.8011,2.0821;-.1948,1.3139,-.4446;-.6302,.5653,.0204;-1.2014,1.198,-2.9087;-.8719,1.3381,-1.9862;-3.7145,1.0139,.3268;-3.7254,.6476,-.5876;-3.1893,1.8177,.2532;-.1795,-.7054,3.1602;-.6853,-1.1036,3.8752;-.755,-.7436,2.3614;-3.5362,-.1315,-2.1558;-3.11,-.9614,-1.8771;-2.7923,.3916,-2.5118;2.4136,.5668,-.7784;1.4813,.8578,-.6647;2.3833,-.3997,-.6262;2.263,-2.1565,-.1363;2.2564,-2.0158,.8452;3.1127,-2.5642,-.3315;.8577,1.9086,3.2261;1.693,1.7202,2.7596;.4256,1.0359,3.286;.4264,-2.5887,-2.2021;.6357,-1.7868,-2.7263;1.0141,-2.5202,-1.4278;-1.595,-.633,.9012;-2.4081,-.0838,.8427;-1.7143,-1.337,.2219;-1.9908,-2.3113,-1.1689;-2.3172,-3.1956,-.975;-1.0961,-2.4328,-1.5876;1.1134,-.2442,-3.521;.2941,.2765,-3.4116;2.9412,.9647,.8575;1.6882,.0815,-2.8156;4.0314,1.4044,1.8749; 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 3188 GEPOL Volume 1711.5978 GEPOL Surface-area 1313.4466 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34577673 1458.43452298 -2602.78029971 -4485.89609506 1883.11579535 -0.09949777 -2281.41458883 1137.06881210 2.00639976 74.999999593016 74.999999593016 149.999999186033 -75.160305801312 -6.714508445555 -81.874814246868 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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27 25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020590836 -1144.219525116225 1.69266 0.01939 1.71205 0.75364 -0.04400 0.70964 0.76379 0.20245 0.96625 2.09006 5.31250 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:3.1356,1.06,1.8173;-.3256,2.0888,.1578;-1.255,2.0789,-3.2974;2.3582,-1.5802,2.4747;2.7586,-.7006,2.3469;-.5362,3.2622,1.3651;.0233,4.0048,1.1173;1.4439,-1.3763,2.7551;-.0375,2.8016,2.0839;-.1957,1.3148,-.4445;-.6297,.5665,.0219;-1.2016,1.1996,-2.9091;-.8754,1.3379,-1.9853;-3.7151,1.0116,.3225;-3.7261,.6463,-.5921;-3.1901,1.8153,.2496;-.1799,-.7037,3.1614;-.6854,-1.1011,3.877;-.7562,-.7417,2.3632;-3.5341,-.1341,-2.1582;-3.1079,-.9635,-1.8781;-2.7899,.3895,-2.5128;2.4134,.5669,-.7791;1.4816,.8582,-.6637;2.3831,-.3995,-.6268;2.2624,-2.1564,-.1363;2.2561,-2.0158,.8451;3.1119,-2.564,-.332;.8594,1.909,3.2278;1.6941,1.7204,2.7605;.4276,1.0362,3.2888;.426,-2.5882,-2.2031;.6341,-1.7858,-2.7271;1.0132,-2.519,-1.4286;-1.5957,-.6332,.9019;-2.4089,-.0847,.8427;-1.7145,-1.3374,.2229;-1.9904,-2.3122,-1.1684;-2.3173,-3.1961,-.9741;-1.0958,-2.4343,-1.587;1.1122,-.2432,-3.5219;.292,.2763,-3.413;2.9426,.9635,.8574;1.6855,.0824,-2.8153;4.0327,1.4026,1.8748; 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 1458.3447528402 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 3.041e-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:3.1356,1.06,1.8173;-.3256,2.0888,.1578;-1.255,2.0789,-3.2974;2.3582,-1.5802,2.4747;2.7586,-.7006,2.3469;-.5362,3.2622,1.3651;.0233,4.0048,1.1173;1.4439,-1.3763,2.7551;-.0375,2.8016,2.0839;-.1957,1.3148,-.4445;-.6297,.5665,.0219;-1.2016,1.1996,-2.9091;-.8754,1.3379,-1.9853;-3.7151,1.0116,.3225;-3.7261,.6463,-.5921;-3.1901,1.8153,.2496;-.1799,-.7037,3.1614;-.6854,-1.1011,3.877;-.7562,-.7417,2.3632;-3.5341,-.1341,-2.1582;-3.1079,-.9635,-1.8781;-2.7899,.3895,-2.5128;2.4134,.5669,-.7791;1.4816,.8582,-.6637;2.3831,-.3995,-.6268;2.2624,-2.1564,-.1363;2.2561,-2.0158,.8451;3.1119,-2.564,-.332;.8594,1.909,3.2278;1.6941,1.7204,2.7605;.4276,1.0362,3.2888;.426,-2.5882,-2.2031;.6341,-1.7858,-2.7271;1.0132,-2.519,-1.4286;-1.5957,-.6332,.9019;-2.4089,-.0847,.8427;-1.7145,-1.3374,.2229;-1.9904,-2.3122,-1.1684;-2.3173,-3.1961,-.9741;-1.0958,-2.4343,-1.587;1.1122,-.2432,-3.5219;.292,.2763,-3.413;2.9426,.9635,.8574;1.6855,.0824,-2.8153;4.0327,1.4026,1.8748; 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 3191 GEPOL Volume 1711.4612 GEPOL Surface-area 1313.4026 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34577858 1458.34475284 -2602.69053142 -4485.71199135 1883.02145993 -0.09952298 -2281.42047503 1137.07469644 2.00639455 75.000003714187 75.000003714187 150.000007428374 -75.160974271622 -6.714525122531 -81.875499394153 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 -0.8963 0.4674 0.4681 -0.9405 0.4513 -0.9173 0.4590 0.4579 0.4616 -0.9380 0.4622 -0.8987 0.4761 -0.9151 0.4540 0.4530 -0.8986 0.4694 0.4810 -0.9398 0.4520 0.4527 -0.9400 0.4623 0.4529 -0.9031 0.4698 0.4660 -0.9417 0.4544 0.4542 -0.9463 0.4507 0.4586 -0.9346 0.4597 0.4712 -0.9047 0.4673 0.4746 -0.9205 0.4554 0.4630 0.4399 0.4692 1.6830 0.8104 0.7660 1.6080 0.8177 1.6289 0.7736 0.8136 0.8152 1.6546 0.8111 1.6906 0.7950 1.6239 0.8229 0.7835 1.6912 0.7649 0.7892 1.6038 0.8153 0.8180 1.6271 0.8098 0.8192 1.6785 0.8077 0.7664 1.6026 0.8155 0.8159 1.5994 0.8245 0.8101 1.6583 0.8146 0.8034 1.6821 0.7662 0.8014 1.6177 0.8166 0.8118 0.8187 0.7651 1.6830 0.8104 0.7660 1.6080 0.8177 1.6289 0.7736 0.8136 0.8152 1.6546 0.8111 1.6906 0.7950 1.6239 0.8229 0.7835 1.6912 0.7649 0.7892 1.6038 0.8153 0.8180 1.6271 0.8098 0.8192 1.6785 0.8077 0.7664 1.6026 0.8155 0.8159 1.5994 0.8245 0.8101 1.6583 0.8146 0.8034 1.6821 0.7662 0.8014 1.6177 0.8166 0.8118 0.8187 0.7651 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1188 0.1196 0.6447 0.7632 0.1749 0.6332 0.7646 0.6976 0.6844 0.1805 0.7745 0.6443 0.1301 0.1694 0.6515 0.1587 0.1434 0.1549 0.6285 0.1270 0.1318 0.6603 0.7741 0.1567 0.1618 0.7625 0.6391 0.1231 0.1452 0.7054 0.6912 0.1094 0.6628 0.6790 0.1616 0.1351 0.6235 0.7659 0.1144 0.6948 0.6933 0.6740 0.6938 0.1845 0.1521 0.6555 0.6445 0.1545 0.7642 0.6141 0.6855 0.7403 0 4 0 29 0 42 0 44 1 5 1 9 2 11 3 4 3 7 3 26 5 6 5 8 7 16 8 28 9 10 9 12 9 23 10 34 11 12 11 21 11 41 13 14 13 15 13 35 14 19 16 17 16 18 16 30 18 34 19 20 19 21 20 37 22 23 22 24 22 42 24 25 25 26 25 27 25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020588160 -1144.219542161700 1.68788 0.02195 1.70983 0.75226 -0.04334 0.70892 0.77609 0.20228 0.97837 2.09363 5.32160 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:3.1356,1.06,1.8173;-.3256,2.0888,.1578;-1.255,2.0789,-3.2974;2.3582,-1.5802,2.4747;2.7586,-.7006,2.3469;-.5362,3.2622,1.3651;.0233,4.0048,1.1173;1.4439,-1.3763,2.7551;-.0375,2.8016,2.0839;-.1957,1.3148,-.4445;-.6297,.5665,.0219;-1.2016,1.1996,-2.9091;-.8754,1.3379,-1.9853;-3.7151,1.0116,.3225;-3.7261,.6463,-.5921;-3.1901,1.8153,.2496;-.1799,-.7037,3.1614;-.6854,-1.1011,3.877;-.7562,-.7417,2.3632;-3.5341,-.1341,-2.1582;-3.1079,-.9635,-1.8781;-2.7899,.3895,-2.5128;2.4134,.5669,-.7791;1.4816,.8582,-.6637;2.3831,-.3995,-.6268;2.2624,-2.1564,-.1363;2.2561,-2.0158,.8451;3.1119,-2.564,-.332;.8594,1.909,3.2278;1.6941,1.7204,2.7605;.4276,1.0362,3.2888;.426,-2.5882,-2.2031;.6341,-1.7858,-2.7271;1.0132,-2.519,-1.4286;-1.5957,-.6332,.9019;-2.4089,-.0847,.8427;-1.7145,-1.3374,.2229;-1.9904,-2.3122,-1.1684;-2.3173,-3.1961,-.9741;-1.0958,-2.4343,-1.587;1.1122,-.2432,-3.5219;.292,.2763,-3.413;2.9426,.9635,.8574;1.6855,.0824,-2.8153;4.0327,1.4026,1.8748; 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 1458.3447528402 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 3.041e-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:3.1356,1.06,1.8173;-.3256,2.0888,.1578;-1.255,2.0789,-3.2974;2.3582,-1.5802,2.4747;2.7586,-.7006,2.3469;-.5362,3.2622,1.3651;.0233,4.0048,1.1173;1.4439,-1.3763,2.7551;-.0375,2.8016,2.0839;-.1957,1.3148,-.4445;-.6297,.5665,.0219;-1.2016,1.1996,-2.9091;-.8754,1.3379,-1.9853;-3.7151,1.0116,.3225;-3.7261,.6463,-.5921;-3.1901,1.8153,.2496;-.1799,-.7037,3.1614;-.6854,-1.1011,3.877;-.7562,-.7417,2.3632;-3.5341,-.1341,-2.1582;-3.1079,-.9635,-1.8781;-2.7899,.3895,-2.5128;2.4134,.5669,-.7791;1.4816,.8582,-.6637;2.3831,-.3995,-.6268;2.2624,-2.1564,-.1363;2.2561,-2.0158,.8451;3.1119,-2.564,-.332;.8594,1.909,3.2278;1.6941,1.7204,2.7605;.4276,1.0362,3.2888;.426,-2.5882,-2.2031;.6341,-1.7858,-2.7271;1.0132,-2.519,-1.4286;-1.5957,-.6332,.9019;-2.4089,-.0847,.8427;-1.7145,-1.3374,.2229;-1.9904,-2.3122,-1.1684;-2.3173,-3.1961,-.9741;-1.0958,-2.4343,-1.587;1.1122,-.2432,-3.5219;.292,.2763,-3.413;2.9426,.9635,.8574;1.6855,.0824,-2.8153;4.0327,1.4026,1.8748; 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 3191 GEPOL Volume 1711.4612 GEPOL Surface-area 1313.4026 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34576078 1458.34475284 -2602.69051362 -4485.71087698 1883.02036336 -0.09952314 -2281.41922669 1137.07346591 2.00639562 75.000003713497 75.000003713497 150.000007426993 -75.160940390441 -6.714523904932 -81.875464295373 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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