Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1243,-2.0195,.4097;-.7492,-1.8549,-.9292;-2.3798,-2.6543,.4453;-.1724,-2.8627,1.0295;-1.1815,-.7187,1.0548;-1.5072,-.7928,1.9659;.3384,.2934,1.3403;1.7582,3.5174,.1959;2.1308,-.2874,-1.6269;-2.3714,1.5089,-.2742;-1.9568,2.3381,.0531;1.5348,1.2897,-1.3608;1.3925,1.2027,-.3991;-2.0061,.7896,.2701;.6399,1.1992,-1.7648;1.4009,3.5857,1.0999;1.3632,2.6501,1.3991;1.1967,.7339,1.4658;1.8515,.0071,1.3987;2.4339,-1.227,-1.6589;1.6212,-1.7335,-1.7589;-.9253,.8521,-2.4569;-1.4982,1.1284,-1.6985;-.9242,-.1078,-2.4037;-1.2549,3.9407,.4229;-.3163,3.8396,.6811;-1.2357,4.3504,-.4555;2.7511,-1.5269,1.045;2.7038,-1.4533,.0672;2.021,-2.1079,1.2749; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1047.4180266243 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.159e-02 Time for diagonalization 0.012 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 0.028 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1243,-2.0195,.4097;-.7492,-1.8549,-.9292;-2.3798,-2.6543,.4453;-.1724,-2.8627,1.0295;-1.1815,-.7187,1.0548;-1.5072,-.7928,1.9659;.3384,.2934,1.3403;1.7582,3.5174,.1959;2.1308,-.2874,-1.6269;-2.3714,1.5089,-.2742;-1.9568,2.3381,.0531;1.5348,1.2897,-1.3608;1.3925,1.2027,-.3991;-2.0061,.7896,.2701;.6399,1.1992,-1.7648;1.4009,3.5857,1.0999;1.3632,2.6501,1.3991;1.1967,.7339,1.4658;1.8515,.0071,1.3987;2.4339,-1.227,-1.6589;1.6212,-1.7335,-1.7589;-.9253,.8521,-2.4569;-1.4982,1.1284,-1.6985;-.9242,-.1078,-2.4037;-1.2549,3.9407,.4229;-.3163,3.8396,.6811;-1.2357,4.3504,-.4555;2.7511,-1.5269,1.045;2.7038,-1.4533,.0672;2.021,-2.1079,1.2749; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2160 GEPOL Volume 1383.1457 GEPOL Surface-area 1017.1621 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14636795 1047.41802662 -2057.56439457 -3503.83307287 1446.26867829 -0.12545766 -2014.02337504 1003.87700710 2.00624515 61.000013339378 61.000013339378 122.000026678756 -64.213685849834 -5.523164716349 -69.736850566183 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3677 -681.1788 -681.0763 -530.2585 -530.0070 -529.9888 -529.9362 -529.9272 -529.9081 -529.8998 -529.8075 -529.7549 -191.5927 -35.1903 -33.9243 -33.7726 -30.3247 -30.1775 -30.0717 -29.8945 -29.8479 -29.6939 -29.5868 -29.3628 -29.2924 -16.9427 -15.9125 -15.8394 -15.7815 -15.7170 -15.7103 -15.6674 -15.6301 -15.5813 -15.4521 -14.8022 -14.7047 -13.1008 -12.9527 -12.6079 -12.5845 -12.4730 -12.4202 -12.3339 -12.1333 -12.0693 -11.9389 -11.7920 -11.5749 -11.5214 -11.1181 -10.6856 -10.0590 -9.9113 -9.8932 -9.8807 -9.8370 -9.7939 -9.7212 -9.6602 -9.6241 2.7381 3.8774 4.3787 4.4279 5.0535 5.6752 6.1517 6.6707 6.7965 7.4550 7.8368 8.0018 8.4142 8.7465 8.8490 9.0913 9.3335 9.5403 9.6415 10.0438 10.8026 12.9666 13.4370 13.7994 15.2889 22.1687 22.7064 23.1338 23.4570 23.7396 24.1339 24.3241 24.5238 25.0252 25.3064 25.5975 25.6423 26.1033 26.2008 26.5209 26.6447 27.1780 27.4558 27.6327 27.7318 28.0281 28.2023 28.6790 28.9018 29.1574 29.6571 29.9963 30.4468 30.7891 30.8873 31.0987 31.2727 31.7332 31.8247 31.9780 32.4242 32.5553 32.6454 32.9277 33.1540 33.4775 33.5137 33.9614 34.2897 34.5165 35.0152 35.5024 35.5240 36.0367 36.7106 36.7618 37.5759 37.7539 38.7392 38.8205 39.9960 40.3756 40.7197 41.3055 41.9711 42.3583 45.3904 46.4409 47.0484 47.3157 47.6413 48.2725 48.3159 48.3852 48.4182 48.5494 48.6275 48.7383 48.7450 48.7662 48.8547 48.8713 48.9428 48.9620 49.0792 49.1203 49.2172 49.2983 49.3850 49.4486 49.4830 49.5248 49.6355 49.7250 50.1497 50.3212 51.1158 51.6102 51.8176 52.4644 53.4273 53.4994 53.9148 54.0862 54.7317 54.8933 55.5901 56.8837 57.1620 63.2364 66.0989 66.4632 67.0481 67.8845 67.9296 68.3448 68.6029 69.3641 69.9338 70.5654 70.6206 72.0994 73.0478 73.3359 74.3456 74.4636 74.8570 75.1001 75.3398 75.4401 75.6512 84.8102 87.3947 88.9692 89.4604 271.0932 687.7893 689.1018 690.6888 693.5482 693.8571 694.6536 695.2783 696.3091 696.8133 890.5618 890.9352 898.7457 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.680673 -0.410173 -0.419674 -0.424665 -0.757670 0.474748 0.464028 0.456654 0.455360 -0.950427 0.452268 -0.945358 0.443513 0.460424 0.450868 -0.899298 0.465009 -0.937005 0.451605 -0.922153 0.450598 -0.925325 0.454539 0.450536 -0.913841 0.456194 0.457727 -0.923111 0.452679 0.451278 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3193 9.4102 9.4197 9.4247 8.7577 0.5253 0.5360 0.5433 0.5446 8.9504 0.5477 8.9454 0.5565 0.5396 0.5491 8.8993 0.5350 8.9370 0.5484 8.9222 0.5494 8.9253 0.5455 0.5495 8.9138 0.5438 0.5423 8.9231 0.5473 0.5487 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6807 -0.4102 -0.4197 -0.4247 -0.7577 0.4747 0.4640 0.4567 0.4554 -0.9504 0.4523 -0.9454 0.4435 0.4604 0.4509 -0.8993 0.4650 -0.9370 0.4516 -0.9222 0.4506 -0.9253 0.4545 0.4505 -0.9138 0.4562 0.4577 -0.9231 0.4527 0.4513 3.6912 0.9902 0.9718 0.9702 1.8982 0.7537 0.8059 0.7835 0.8225 1.5899 0.8229 1.5982 0.8291 0.8059 0.8272 1.6492 0.8003 1.6294 0.8236 1.6168 0.7910 1.6153 0.8233 0.7960 1.6220 0.8192 0.7746 1.6149 0.8241 0.7963 3.6912 0.9902 0.9718 0.9702 1.8982 0.7537 0.8059 0.7835 0.8225 1.5899 0.8229 1.5982 0.8291 0.8059 0.8272 1.6492 0.8003 1.6294 0.8236 1.6168 0.7910 1.6153 0.8233 0.7960 1.6220 0.8192 0.7746 1.6149 0.8241 0.7963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8989 0.9399 0.8988 0.8850 0.7453 0.1166 0.1064 0.6817 0.7648 0.1731 0.6492 0.6738 0.6941 0.1739 0.1486 0.6934 0.6626 0.1212 0.1633 0.7005 0.1504 0.6726 0.1497 0.7678 0.1591 0.6500 0.7597 0.6689 0.7755 0.6652 0.7576 0 1 0 2 0 3 0 4 4 5 4 6 4 13 6 17 7 15 8 11 8 19 9 10 9 13 9 22 10 24 11 12 11 14 12 17 14 21 15 16 15 25 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012772030 -1010.055524795546 10.55216 -10.51497 0.03719 23.05185 -21.86599 1.18587 -2.34520 2.73611 0.39091 1.24919 3.17518 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1257,-2.01,.407;-.7553,-1.829,-.9352;-2.3771,-2.6504,.4501;-.1717,-2.8554,1.0175;-1.1776,-.7101,1.0542;-1.4994,-.7834,1.9603;.3417,.3023,1.3392;1.7572,3.5337,.2162;2.1506,-.2936,-1.6144;-2.375,1.5062,-.2701;-1.9508,2.3339,.041;1.5306,1.2869,-1.3678;1.3841,1.1872,-.4103;-2.0038,.7928,.2769;.6385,1.1891,-1.7716;1.3891,3.5724,1.1076;1.3639,2.6356,1.3745;1.2021,.744,1.4613;1.8525,.0139,1.397;2.4362,-1.2386,-1.6596;1.6124,-1.7274,-1.7553;-.9347,.8552,-2.4575;-1.5014,1.1315,-1.6968;-.9112,-.1051,-2.3865;-1.2626,3.9325,.4233;-.323,3.8236,.6793;-1.2342,4.3423,-.4472;2.7486,-1.5232,1.051;2.7049,-1.459,.0711;2.0256,-2.1176,1.2768; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1048.5157954960 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.161e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1257,-2.01,.407;-.7553,-1.829,-.9352;-2.3771,-2.6504,.4501;-.1717,-2.8554,1.0175;-1.1776,-.7101,1.0542;-1.4994,-.7834,1.9603;.3417,.3023,1.3392;1.7572,3.5337,.2162;2.1506,-.2936,-1.6144;-2.375,1.5062,-.2701;-1.9508,2.3339,.041;1.5306,1.2869,-1.3678;1.3841,1.1872,-.4103;-2.0038,.7928,.2769;.6385,1.1891,-1.7716;1.3891,3.5724,1.1076;1.3639,2.6356,1.3745;1.2021,.744,1.4613;1.8525,.0139,1.397;2.4362,-1.2386,-1.6596;1.6124,-1.7274,-1.7553;-.9347,.8552,-2.4575;-1.5014,1.1315,-1.6968;-.9112,-.1051,-2.3865;-1.2626,3.9325,.4233;-.323,3.8236,.6793;-1.2342,4.3423,-.4472;2.7486,-1.5232,1.051;2.7049,-1.459,.0711;2.0256,-2.1176,1.2768; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2154 GEPOL Volume 1380.8574 GEPOL Surface-area 1015.2284 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14734330 1048.51579550 -2058.66313879 -3505.94134603 1447.27820724 -0.12563233 -2014.08989236 1003.94254906 2.00618043 61.000003078454 61.000003078454 122.000006156909 -64.221935784715 -5.523961506832 -69.745897291547 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3742 -681.1893 -681.0993 -530.2316 -530.0010 -529.9912 -529.9455 -529.9408 -529.9142 -529.9008 -529.8031 -529.7383 -191.6098 -35.1902 -33.9364 -33.7870 -30.3670 -30.2190 -30.0906 -29.9167 -29.8870 -29.7072 -29.6233 -29.3815 -29.3052 -16.9684 -15.9188 -15.8691 -15.8340 -15.7350 -15.6990 -15.6625 -15.6196 -15.5751 -15.4632 -14.8044 -14.7111 -13.1294 -12.9800 -12.6163 -12.5864 -12.4925 -12.4264 -12.3413 -12.1608 -12.0880 -11.9638 -11.8170 -11.5843 -11.5349 -11.1310 -10.7022 -10.0794 -9.9181 -9.9017 -9.8872 -9.8266 -9.7919 -9.7358 -9.6684 -9.6370 2.7549 3.9065 4.4125 4.4554 5.1106 5.7110 6.1597 6.7376 6.8594 7.4646 7.8486 8.0176 8.4297 8.7566 8.8945 9.1311 9.3634 9.5168 9.6752 10.0523 10.7977 12.9234 13.4362 13.7953 15.2525 22.1391 22.7219 23.1274 23.4405 23.7189 24.1308 24.3193 24.5254 25.0366 25.3215 25.5958 25.6605 26.1317 26.2313 26.5274 26.6536 27.2101 27.5002 27.6761 27.7825 28.0895 28.2229 28.7106 28.9384 29.2143 29.7420 29.9616 30.4789 30.8065 30.9461 31.1568 31.3349 31.7955 31.8505 32.0143 32.4272 32.5959 32.6618 32.9409 33.1761 33.4687 33.5273 33.9756 34.3160 34.5006 35.0302 35.4715 35.5397 36.0737 36.7038 36.7705 37.5360 37.7830 38.7690 38.8862 40.1130 40.4484 40.7353 41.4181 41.9283 42.4766 45.3846 46.4643 46.9454 47.3299 47.6349 48.2308 48.2944 48.3614 48.3879 48.5139 48.6161 48.7103 48.7253 48.7497 48.8450 48.8623 48.9328 48.9587 49.0526 49.1031 49.2118 49.2968 49.3757 49.4069 49.4661 49.5297 49.6324 49.7084 50.1139 50.3099 51.0471 51.6066 51.8029 52.4762 53.4264 53.5344 53.9349 54.1493 54.7274 54.9110 55.6040 56.8515 57.1896 63.1980 66.1167 66.9407 67.0841 67.8113 67.9728 68.5101 68.7817 69.2968 70.0049 70.6153 70.6794 72.1325 73.3823 73.5247 74.3098 74.5567 74.9974 75.1365 75.2719 75.4205 75.6168 84.7811 87.3984 89.0108 89.3489 271.0816 687.8272 689.2531 690.7721 693.5490 693.9440 694.6398 695.3295 696.4015 696.8097 890.5270 890.8986 898.7325 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.682504 -0.412839 -0.418449 -0.423329 -0.757854 0.474883 0.464417 0.456859 0.455062 -0.951412 0.452419 -0.945514 0.443222 0.460499 0.449915 -0.901454 0.466102 -0.936545 0.452337 -0.921586 0.450639 -0.925992 0.454094 0.450315 -0.913827 0.456349 0.457684 -0.922210 0.452487 0.451224 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3175 9.4128 9.4184 9.4233 8.7579 0.5251 0.5356 0.5431 0.5449 8.9514 0.5476 8.9455 0.5568 0.5395 0.5501 8.9015 0.5339 8.9365 0.5477 8.9216 0.5494 8.9260 0.5459 0.5497 8.9138 0.5437 0.5423 8.9222 0.5475 0.5488 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6825 -0.4128 -0.4184 -0.4233 -0.7579 0.4749 0.4644 0.4569 0.4551 -0.9514 0.4524 -0.9455 0.4432 0.4605 0.4499 -0.9015 0.4661 -0.9365 0.4523 -0.9216 0.4506 -0.9260 0.4541 0.4503 -0.9138 0.4563 0.4577 -0.9222 0.4525 0.4512 3.6882 0.9872 0.9739 0.9720 1.8981 0.7532 0.8051 0.7825 0.8227 1.5888 0.8230 1.5970 0.8292 0.8059 0.8285 1.6472 0.8006 1.6315 0.8229 1.6177 0.7912 1.6147 0.8241 0.7971 1.6228 0.8189 0.7743 1.6162 0.8238 0.7961 3.6882 0.9872 0.9739 0.9720 1.8981 0.7532 0.8051 0.7825 0.8227 1.5888 0.8230 1.5970 0.8292 0.8059 0.8285 1.6472 0.8006 1.6315 0.8229 1.6177 0.7912 1.6147 0.8241 0.7971 1.6228 0.8189 0.7743 1.6162 0.8238 0.7961 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8921 0.9417 0.9010 0.8847 0.7451 0.1165 0.1069 0.6812 0.7662 0.1716 0.6508 0.6730 0.6939 0.1739 0.1496 0.6940 0.6639 0.1212 0.1638 0.6975 0.1507 0.6720 0.1496 0.7675 0.1583 0.6508 0.7579 0.6687 0.7756 0.6659 0.7580 0 1 0 2 0 3 0 4 4 5 4 6 4 13 6 17 7 15 8 11 8 19 9 10 9 13 9 22 10 24 11 12 11 14 12 17 14 21 15 16 15 25 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012806053 -1010.056237460857 10.61119 -10.49941 0.11178 22.94734 -21.79899 1.14835 -2.30951 2.72113 0.41162 1.22500 3.11371 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1229,-1.9955,.403;-.7593,-1.8006,-.9431;-2.3709,-2.6391,.4509;-.1663,-2.8448,1.0007;-1.1704,-.6976,1.0542;-1.4907,-.7701,1.9585;.3467,.3136,1.3343;1.76,3.5551,.236;2.1526,-.3085,-1.6224;-2.3809,1.5018,-.269;-1.9641,2.3326,.0405;1.5326,1.279,-1.377;1.3843,1.181,-.4205;-2.0026,.7939,.2804;.6395,1.1847,-1.7768;1.3757,3.5582,1.1189;1.3574,2.6144,1.3534;1.2088,.7539,1.456;1.8547,.0196,1.3932;2.4375,-1.2529,-1.6548;1.6108,-1.7371,-1.7476;-.9412,.8565,-2.4584;-1.5064,1.1352,-1.6987;-.9045,-.1028,-2.3713;-1.2689,3.9193,.425;-.3303,3.8031,.6843;-1.2287,4.3335,-.4407;2.7478,-1.5213,1.0609;2.7066,-1.4636,.0802;2.0275,-2.1215,1.2829; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1049.8657097531 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.160e-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 0.023 sec Total time needed 0.040 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1229,-1.9955,.403;-.7593,-1.8006,-.9431;-2.3709,-2.6391,.4509;-.1663,-2.8448,1.0007;-1.1704,-.6976,1.0542;-1.4907,-.7701,1.9585;.3467,.3136,1.3343;1.76,3.5551,.236;2.1526,-.3085,-1.6224;-2.3809,1.5018,-.269;-1.9641,2.3326,.0405;1.5326,1.279,-1.377;1.3843,1.181,-.4205;-2.0026,.7939,.2804;.6395,1.1847,-1.7768;1.3757,3.5582,1.1189;1.3574,2.6144,1.3534;1.2088,.7539,1.456;1.8547,.0196,1.3932;2.4375,-1.2529,-1.6548;1.6108,-1.7371,-1.7476;-.9412,.8565,-2.4584;-1.5064,1.1352,-1.6987;-.9045,-.1028,-2.3713;-1.2689,3.9193,.425;-.3303,3.8031,.6843;-1.2287,4.3335,-.4407;2.7478,-1.5213,1.0609;2.7066,-1.4636,.0802;2.0275,-2.1215,1.2829; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2151 GEPOL Volume 1378.7805 GEPOL Surface-area 1012.7064 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14794992 1049.86570975 -2060.01365967 -3508.62036825 1448.60670858 -0.12573934 -2014.10632922 1003.95837930 2.00616517 61.000025612420 61.000025612420 122.000051224839 -64.224495157271 -5.524523393672 -69.749018550943 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3746 -681.2028 -681.1156 -530.1811 -529.9876 -529.9827 -529.9608 -529.9444 -529.9334 -529.8945 -529.7935 -529.7136 -191.6264 -35.1932 -33.9409 -33.8043 -30.3789 -30.2250 -30.0914 -29.9307 -29.8957 -29.7167 -29.6316 -29.3852 -29.3109 -16.9852 -15.9235 -15.8906 -15.8237 -15.7351 -15.6939 -15.6545 -15.6153 -15.5595 -15.4634 -14.8094 -14.7151 -13.1496 -12.9936 -12.6248 -12.5958 -12.5067 -12.4331 -12.3477 -12.1808 -12.0969 -11.9614 -11.8162 -11.5883 -11.5359 -11.1408 -10.7101 -10.0662 -9.9178 -9.9104 -9.8969 -9.8245 -9.7970 -9.7436 -9.6661 -9.6300 2.7687 3.9211 4.4307 4.4806 5.1358 5.7205 6.1647 6.7753 6.9056 7.4675 7.8486 8.0487 8.4410 8.7553 8.9223 9.1823 9.3973 9.5032 9.7030 10.0700 10.8000 12.8919 13.4343 13.8036 15.2278 22.1061 22.7141 23.1269 23.4408 23.7191 24.1089 24.3049 24.5119 25.0260 25.3340 25.5941 25.6693 26.1338 26.2400 26.5347 26.6611 27.2422 27.5282 27.6938 27.8204 28.1121 28.2537 28.7351 28.9498 29.2481 29.8116 29.9712 30.5091 30.8225 31.0010 31.1764 31.3791 31.8075 31.8930 32.0595 32.4196 32.6267 32.6842 32.9617 33.1937 33.4726 33.5408 33.9800 34.2794 34.4864 35.0517 35.4588 35.5684 36.0909 36.6942 36.7699 37.5113 37.8102 38.8021 38.9316 40.1408 40.5122 40.7418 41.4743 41.9013 42.5770 45.3697 46.4813 46.8922 47.3453 47.6401 48.2106 48.2767 48.3455 48.3675 48.4895 48.6056 48.7105 48.7219 48.7517 48.8401 48.8662 48.9267 48.9605 49.0366 49.0916 49.2063 49.2972 49.3624 49.4036 49.4652 49.5404 49.6235 49.7012 50.0927 50.3098 51.0226 51.6198 51.8109 52.4921 53.4549 53.5387 53.9715 54.2027 54.7249 54.9162 55.6295 56.8219 57.2248 63.1903 66.0881 67.0858 67.2530 67.7663 67.9513 68.5588 68.9371 69.2888 70.0421 70.6227 70.7735 72.1710 73.4592 73.7563 74.2346 74.6397 75.0606 75.1578 75.2489 75.4181 75.6805 84.7575 87.3932 89.0350 89.2961 271.0694 687.8508 689.3891 690.8516 693.5603 694.0416 694.6368 695.4030 696.4645 696.7922 890.4779 890.9113 898.7179 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.683810 -0.415592 -0.416862 -0.421805 -0.757484 0.474982 0.465153 0.456686 0.454842 -0.952659 0.452560 -0.945382 0.442826 0.460607 0.449220 -0.903006 0.467119 -0.936576 0.453092 -0.920898 0.450746 -0.926944 0.453566 0.450071 -0.913941 0.456329 0.457461 -0.921722 0.452531 0.451271 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3162 9.4156 9.4169 9.4218 8.7575 0.5250 0.5348 0.5433 0.5452 8.9527 0.5474 8.9454 0.5572 0.5394 0.5508 8.9030 0.5329 8.9366 0.5469 8.9209 0.5493 8.9269 0.5464 0.5499 8.9139 0.5437 0.5425 8.9217 0.5475 0.5487 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6838 -0.4156 -0.4169 -0.4218 -0.7575 0.4750 0.4652 0.4567 0.4548 -0.9527 0.4526 -0.9454 0.4428 0.4606 0.4492 -0.9030 0.4671 -0.9366 0.4531 -0.9209 0.4507 -0.9269 0.4536 0.4501 -0.9139 0.4563 0.4575 -0.9217 0.4525 0.4513 3.6859 0.9840 0.9762 0.9742 1.8987 0.7530 0.8043 0.7818 0.8228 1.5874 0.8232 1.5960 0.8295 0.8058 0.8292 1.6458 0.8007 1.6330 0.8223 1.6187 0.7912 1.6136 0.8249 0.7984 1.6231 0.8190 0.7744 1.6172 0.8235 0.7960 3.6859 0.9840 0.9762 0.9742 1.8987 0.7530 0.8043 0.7818 0.8228 1.5874 0.8232 1.5960 0.8295 0.8058 0.8292 1.6458 0.8007 1.6330 0.8223 1.6187 0.7912 1.6136 0.8249 0.7984 1.6231 0.8190 0.7744 1.6172 0.8235 0.7960 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8852 0.9440 0.9031 0.8841 0.7449 0.1169 0.1077 0.6800 0.7678 0.1701 0.6528 0.6722 0.6931 0.1737 0.1506 0.6953 0.6652 0.1203 0.1634 0.6928 0.1520 0.1042 0.6710 0.1499 0.7674 0.1575 0.6518 0.7560 0.6675 0.7758 0.6666 0.7581 0 1 0 2 0 3 0 4 4 5 4 6 4 13 6 17 7 15 8 11 8 19 9 10 9 13 9 22 10 24 11 12 11 14 12 17 14 21 15 16 15 25 16 17 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012837491 -1010.056439882253 10.61028 -10.46171 0.14857 22.82104 -21.69298 1.12806 -2.25564 2.68715 0.43151 1.21688 3.09307 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1158,-1.9776,.399;-.756,-1.7751,-.9502;-2.362,-2.6213,.4474;-.1578,-2.8301,.9867;-1.1598,-.6814,1.053;-1.4819,-.7519,1.957;.3535,.3249,1.3277;1.7608,3.5738,.2565;2.1584,-.3276,-1.6236;-2.393,1.4998,-.2674;-1.9715,2.3297,.0392;1.5371,1.2709,-1.3915;1.3907,1.1743,-.4349;-2.0089,.7914,.2779;.6415,1.1815,-1.7858;1.3589,3.5394,1.1319;1.3516,2.5867,1.3371;1.2169,.7635,1.449;1.8597,.0255,1.3908;2.4369,-1.2733,-1.6509;1.6048,-1.7497,-1.7379;-.9493,.8596,-2.4588;-1.5149,1.1385,-1.6997;-.9073,-.0982,-2.3636;-1.276,3.9054,.4308;-.3388,3.7826,.6943;-1.2255,4.3229,-.4332;2.7484,-1.5192,1.0705;2.7068,-1.4672,.0896;2.0271,-2.118,1.2927; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1051.2930413742 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.151e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.044 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1158,-1.9776,.399;-.756,-1.7751,-.9502;-2.362,-2.6213,.4474;-.1578,-2.8301,.9867;-1.1598,-.6814,1.053;-1.4819,-.7519,1.957;.3535,.3249,1.3277;1.7608,3.5738,.2565;2.1584,-.3276,-1.6236;-2.393,1.4998,-.2674;-1.9715,2.3297,.0392;1.5371,1.2709,-1.3915;1.3907,1.1743,-.4349;-2.0089,.7914,.2779;.6415,1.1815,-1.7858;1.3589,3.5394,1.1319;1.3516,2.5867,1.3371;1.2169,.7635,1.449;1.8597,.0255,1.3908;2.4369,-1.2733,-1.6509;1.6048,-1.7497,-1.7379;-.9493,.8596,-2.4588;-1.5149,1.1385,-1.6997;-.9073,-.0982,-2.3636;-1.276,3.9054,.4308;-.3388,3.7826,.6943;-1.2255,4.3229,-.4332;2.7484,-1.5192,1.0705;2.7068,-1.4672,.0896;2.0271,-2.118,1.2927; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2142 GEPOL Volume 1377.1211 GEPOL Surface-area 1010.5419 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14853251 1051.29304137 -2061.44157388 -3511.46983648 1450.02826260 -0.12586935 -2014.10922096 1003.96068846 2.00616343 61.000052674428 61.000052674428 122.000105348856 -64.224754020373 -5.524947991076 -69.749702011450 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3721 -681.2168 -681.1305 -530.1655 -529.9979 -529.9884 -529.9682 -529.9569 -529.9511 -529.8845 -529.7942 -529.6992 -191.6371 -35.2004 -33.9409 -33.8241 -30.3769 -30.2185 -30.0873 -29.9414 -29.8922 -29.7256 -29.6276 -29.3863 -29.3123 -16.9995 -15.9305 -15.8927 -15.8204 -15.7309 -15.6918 -15.6501 -15.6092 -15.5422 -15.4618 -14.8183 -14.7193 -13.1683 -13.0050 -12.6355 -12.6024 -12.5143 -12.4397 -12.3528 -12.1907 -12.1071 -11.9550 -11.8090 -11.5890 -11.5346 -11.1492 -10.7175 -10.0530 -9.9275 -9.9087 -9.9009 -9.8234 -9.7991 -9.7532 -9.6718 -9.6237 2.7776 3.9296 4.4390 4.4968 5.1455 5.7139 6.1610 6.7883 6.9444 7.4637 7.8427 8.0851 8.4504 8.7510 8.9439 9.2216 9.4447 9.4816 9.7205 10.0721 10.8328 12.8728 13.4344 13.8250 15.2190 22.0781 22.7124 23.1198 23.4400 23.7183 24.0860 24.2902 24.4958 25.0134 25.3341 25.6004 25.6756 26.1120 26.2485 26.5398 26.6622 27.2660 27.5517 27.6947 27.8504 28.1240 28.2611 28.7518 28.9425 29.2674 29.8575 29.9753 30.5274 30.8364 31.0484 31.1760 31.4192 31.8070 31.9279 32.0964 32.4066 32.6126 32.7298 32.9792 33.1854 33.4690 33.5547 33.9774 34.2094 34.4801 35.0716 35.4621 35.6044 36.0735 36.6889 36.7663 37.5090 37.8238 38.8305 38.9915 40.1828 40.5497 40.7954 41.5342 41.9025 42.6480 45.3580 46.4889 46.8903 47.3633 47.6624 48.2070 48.2612 48.3338 48.3572 48.4904 48.5995 48.7092 48.7348 48.7568 48.8358 48.8711 48.9235 48.9607 49.0269 49.0943 49.2020 49.2973 49.3688 49.4035 49.4679 49.5452 49.6149 49.6971 50.0685 50.3010 50.9912 51.6317 51.8098 52.5007 53.4751 53.5380 53.9874 54.2371 54.7183 54.9299 55.6602 56.8018 57.2529 63.2047 66.0550 67.0821 67.4600 67.7209 67.9105 68.5955 69.0747 69.2756 70.0685 70.5944 70.8521 72.2081 73.4848 73.9047 74.2173 74.7012 75.0201 75.1516 75.2646 75.4123 75.7136 84.7607 87.3947 89.0418 89.2912 271.0614 687.8522 689.5007 690.9076 693.5500 694.1245 694.6559 695.4972 696.5178 696.7537 890.4470 890.9408 898.7236 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.684813 -0.417733 -0.415203 -0.420385 -0.757529 0.475445 0.466276 0.456673 0.454487 -0.954136 0.452609 -0.945179 0.442564 0.460697 0.448675 -0.905750 0.468651 -0.936777 0.453936 -0.920387 0.450917 -0.927533 0.452834 0.449911 -0.914397 0.456597 0.457322 -0.921198 0.452420 0.451379 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3152 9.4177 9.4152 9.4204 8.7575 0.5246 0.5337 0.5433 0.5455 8.9541 0.5474 8.9452 0.5574 0.5393 0.5513 8.9058 0.5313 8.9368 0.5461 8.9204 0.5491 8.9275 0.5472 0.5501 8.9144 0.5434 0.5427 8.9212 0.5476 0.5486 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6848 -0.4177 -0.4152 -0.4204 -0.7575 0.4754 0.4663 0.4567 0.4545 -0.9541 0.4526 -0.9452 0.4426 0.4607 0.4487 -0.9058 0.4687 -0.9368 0.4539 -0.9204 0.4509 -0.9275 0.4528 0.4499 -0.9144 0.4566 0.4573 -0.9212 0.4524 0.4514 3.6842 0.9816 0.9786 0.9762 1.8991 0.7527 0.8032 0.7812 0.8230 1.5858 0.8233 1.5952 0.8294 0.8058 0.8297 1.6432 0.8003 1.6345 0.8216 1.6195 0.7913 1.6128 0.8257 0.7993 1.6231 0.8190 0.7745 1.6182 0.8234 0.7960 3.6842 0.9816 0.9786 0.9762 1.8991 0.7527 0.8032 0.7812 0.8230 1.5858 0.8233 1.5952 0.8294 0.8058 0.8297 1.6432 0.8003 1.6345 0.8216 1.6195 0.7913 1.6128 0.8257 0.7993 1.6231 0.8190 0.7745 1.6182 0.8234 0.7960 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8794 0.9465 0.9048 0.8827 0.7444 0.1179 0.1086 0.6780 0.7689 0.1684 0.6549 0.6709 0.6922 0.1737 0.1520 0.6967 0.6668 0.1190 0.1627 0.6863 0.1540 0.1097 0.6697 0.1504 0.7668 0.1568 0.6528 0.7547 0.6656 0.7760 0.6673 0.7578 0 1 0 2 0 3 0 4 4 5 4 6 4 13 6 17 7 15 8 11 8 19 9 10 9 13 9 22 10 24 11 12 11 14 12 17 14 21 15 16 15 25 16 17 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012869235 -1010.056558562907 10.57216 -10.39047 0.18169 22.67195 -21.56889 1.10306 -2.19462 2.65297 0.45835 1.20824 3.07109 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1038,-1.953,.3933;-.7456,-1.7472,-.9582;-2.3503,-2.5927,.4404;-.1458,-2.8088,.9733;-1.1432,-.6583,1.05;-1.47,-.7256,1.9536;.3644,.3374,1.3167;1.7529,3.5864,.2823;2.1572,-.3554,-1.6323;-2.4111,1.4962,-.269;-1.9954,2.329,.0416;1.5454,1.2603,-1.413;1.4028,1.1692,-.4554;-2.018,.7888,.2722;.6465,1.178,-1.801;1.3392,3.5121,1.1496;1.3426,2.55,1.3239;1.2285,.7748,1.4404;1.8711,.0358,1.3853;2.4346,-1.3008,-1.6431;1.6004,-1.7751,-1.7216;-.9603,.8662,-2.4629;-1.5243,1.1501,-1.7044;-.9161,-.0898,-2.3555;-1.2829,3.8851,.4411;-.3472,3.7544,.7103;-1.2221,4.3084,-.4206;2.7494,-1.5133,1.0838;2.7085,-1.4737,.1027;2.027,-2.1087,1.3107; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1053.1868723048 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.137e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.030 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.1038,-1.953,.3933;-.7456,-1.7472,-.9582;-2.3503,-2.5927,.4404;-.1458,-2.8088,.9733;-1.1432,-.6583,1.05;-1.47,-.7256,1.9536;.3644,.3374,1.3167;1.7529,3.5864,.2823;2.1572,-.3554,-1.6323;-2.4111,1.4962,-.269;-1.9954,2.329,.0416;1.5454,1.2603,-1.413;1.4028,1.1692,-.4554;-2.018,.7888,.2722;.6465,1.178,-1.801;1.3392,3.5121,1.1496;1.3426,2.55,1.3239;1.2285,.7748,1.4404;1.8711,.0358,1.3853;2.4346,-1.3008,-1.6431;1.6004,-1.7751,-1.7216;-.9603,.8662,-2.4629;-1.5243,1.1501,-1.7044;-.9161,-.0898,-2.3555;-1.2829,3.8851,.4411;-.3472,3.7544,.7103;-1.2221,4.3084,-.4206;2.7494,-1.5133,1.0838;2.7085,-1.4737,.1027;2.027,-2.1087,1.3107; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2138 GEPOL Volume 1375.1970 GEPOL Surface-area 1008.0101 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14915322 1053.18687230 -2063.33602553 -3515.26637711 1451.93035158 -0.12583112 -2014.10885676 1003.95970353 2.00616504 61.000088305115 61.000088305115 122.000176610231 -64.224812661142 -5.525512862276 -69.750325523418 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3732 -681.2319 -681.1465 -530.1268 -530.0188 -529.9849 -529.9766 -529.9659 -529.9653 -529.8770 -529.8019 -529.6815 -191.6479 -35.2130 -33.9427 -33.8476 -30.3759 -30.2078 -30.0783 -29.9516 -29.8815 -29.7355 -29.6128 -29.3871 -29.3066 -17.0159 -15.9517 -15.8930 -15.8166 -15.7252 -15.6959 -15.6464 -15.6056 -15.5311 -15.4548 -14.8321 -14.7271 -13.1890 -13.0159 -12.6535 -12.6076 -12.5196 -12.4467 -12.3599 -12.1991 -12.1147 -11.9417 -11.7885 -11.5828 -11.5327 -11.1594 -10.7230 -10.0350 -9.9348 -9.9131 -9.8953 -9.8264 -9.7987 -9.7609 -9.6784 -9.6105 2.7904 3.9440 4.4473 4.5176 5.1532 5.7087 6.1587 6.7877 6.9916 7.4549 7.8414 8.1353 8.4665 8.7395 8.9644 9.2568 9.4447 9.5457 9.7308 10.0848 10.8828 12.8607 13.4319 13.8558 15.2170 22.0496 22.7036 23.1099 23.4407 23.7255 24.0745 24.2800 24.4760 24.9863 25.3451 25.6058 25.6811 26.0772 26.2648 26.5437 26.6649 27.2845 27.5683 27.6865 27.8643 28.1099 28.2737 28.7751 28.9140 29.2859 29.8788 29.9900 30.5419 30.8479 31.0873 31.1684 31.4479 31.8044 31.9397 32.1184 32.3918 32.5858 32.7977 33.0047 33.1610 33.4753 33.6153 33.9692 34.1815 34.4848 35.0909 35.4712 35.6705 36.0505 36.6903 36.7636 37.5068 37.8252 38.8759 39.0503 40.2117 40.5718 40.8793 41.5831 41.9015 42.7121 45.3667 46.4950 46.9050 47.4055 47.6863 48.1985 48.2493 48.3167 48.3652 48.4982 48.5959 48.7061 48.7561 48.7665 48.8338 48.8737 48.9250 48.9611 49.0238 49.0959 49.1967 49.3036 49.3718 49.4022 49.4619 49.5460 49.6142 49.6946 50.0470 50.2965 50.9688 51.6404 51.8123 52.5044 53.5053 53.5177 54.0071 54.2690 54.7015 54.9362 55.6967 56.7757 57.2845 63.2239 66.0294 67.0687 67.6402 67.7129 67.8634 68.6008 69.1928 69.3366 70.0840 70.5551 70.9328 72.2486 73.4989 74.1027 74.1938 74.7916 74.9043 75.2238 75.3101 75.5023 75.7669 84.7831 87.4105 89.0434 89.2989 271.0542 687.8607 689.6333 690.9632 693.5335 694.2110 694.6935 695.6462 696.5500 696.6969 890.4338 890.9747 898.7510 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.685733 -0.419276 -0.413444 -0.419021 -0.757709 0.476071 0.467889 0.456305 0.453976 -0.955788 0.452656 -0.944418 0.442277 0.460772 0.448133 -0.909367 0.470582 -0.937808 0.455183 -0.919741 0.451277 -0.928192 0.451915 0.449711 -0.915230 0.456911 0.457087 -0.920617 0.452505 0.451627 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3143 9.4193 9.4134 9.4190 8.7577 0.5239 0.5321 0.5437 0.5460 8.9558 0.5473 8.9444 0.5577 0.5392 0.5519 8.9094 0.5294 8.9378 0.5448 8.9197 0.5487 8.9282 0.5481 0.5503 8.9152 0.5431 0.5429 8.9206 0.5475 0.5484 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6857 -0.4193 -0.4134 -0.4190 -0.7577 0.4761 0.4679 0.4563 0.4540 -0.9558 0.4527 -0.9444 0.4423 0.4608 0.4481 -0.9094 0.4706 -0.9378 0.4552 -0.9197 0.4513 -0.9282 0.4519 0.4497 -0.9152 0.4569 0.4571 -0.9206 0.4525 0.4516 3.6825 0.9801 0.9811 0.9782 1.8995 0.7523 0.8018 0.7808 0.8233 1.5840 0.8233 1.5949 0.8292 0.8058 0.8300 1.6395 0.7996 1.6351 0.8207 1.6203 0.7914 1.6118 0.8268 0.8001 1.6224 0.8190 0.7747 1.6196 0.8232 0.7959 3.6825 0.9801 0.9811 0.9782 1.8995 0.7523 0.8018 0.7808 0.8233 1.5840 0.8233 1.5949 0.8292 0.8058 0.8300 1.6395 0.7996 1.6351 0.8207 1.6203 0.7914 1.6118 0.8268 0.8001 1.6224 0.8190 0.7747 1.6196 0.8232 0.7959 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8742 0.9491 0.9064 0.8802 0.7438 0.1198 0.1097 0.6746 0.7701 0.1662 0.6576 0.6697 0.6912 0.1734 0.1534 0.6987 0.6688 0.1167 0.1612 0.6776 0.1567 0.1172 0.6676 0.1514 0.7659 0.1559 0.6543 0.7533 0.6628 0.7761 0.6681 0.7574 0 1 0 2 0 3 0 4 4 5 4 6 4 13 6 17 7 15 8 11 8 19 9 10 9 13 9 22 10 24 11 12 11 14 12 17 14 21 15 16 15 25 16 17 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012906079 -1010.056621930697 10.48399 -10.28277 0.20121 22.46880 -21.40307 1.06573 -2.11826 2.60845 0.49018 1.19018 3.02521 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0996,-1.9452,.3911;-.7404,-1.7436,-.96;-2.3481,-2.5811,.4379;-.1428,-2.8015,.9727;-1.1371,-.65,1.0469;-1.4656,-.716,1.9505;.3691,.3377,1.3128;1.746,3.5823,.2902;2.1581,-.3662,-1.6343;-2.419,1.4985,-.2706;-1.9977,2.3285,.0414;1.5484,1.2549,-1.4229;1.4095,1.1703,-.4642;-2.0255,.7878,.266;.6477,1.1766,-1.8073;1.3325,3.5048,1.155;1.3429,2.543,1.3299;1.2334,.7748,1.4365;1.8775,.0366,1.3849;2.4325,-1.3123,-1.6405;1.5972,-1.7862,-1.7118;-.9648,.8709,-2.4649;-1.5313,1.1528,-1.7075;-.9222,-.0852,-2.36;-1.2855,3.8809,.4477;-.3501,3.7471,.7174;-1.2245,4.3035,-.4146;2.7537,-1.5101,1.087;2.7111,-1.4733,.1061;2.0289,-2.1007,1.3186; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1053.5137193231 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.131e-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 0.136 sec Total time needed 0.152 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0996,-1.9452,.3911;-.7404,-1.7436,-.96;-2.3481,-2.5811,.4379;-.1428,-2.8015,.9727;-1.1371,-.65,1.0469;-1.4656,-.716,1.9505;.3691,.3377,1.3128;1.746,3.5823,.2902;2.1581,-.3662,-1.6343;-2.419,1.4985,-.2706;-1.9977,2.3285,.0414;1.5484,1.2549,-1.4229;1.4095,1.1703,-.4642;-2.0255,.7878,.266;.6477,1.1766,-1.8073;1.3325,3.5048,1.155;1.3429,2.543,1.3299;1.2334,.7748,1.4365;1.8775,.0366,1.3849;2.4325,-1.3123,-1.6405;1.5972,-1.7862,-1.7118;-.9648,.8709,-2.4649;-1.5313,1.1528,-1.7075;-.9222,-.0852,-2.36;-1.2855,3.8809,.4477;-.3501,3.7471,.7174;-1.2245,4.3035,-.4146;2.7537,-1.5101,1.087;2.7111,-1.4733,.1061;2.0289,-2.1007,1.3186; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2143 GEPOL Volume 1375.2030 GEPOL Surface-area 1007.9790 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14923419 1053.51371932 -2063.66295351 -3515.91679167 1452.25383816 -0.12568381 -2014.11322061 1003.96398642 2.00616083 61.000089294338 61.000089294338 122.000178588675 -64.225488484263 -5.525654932588 -69.751143416851 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3804 -681.2345 -681.1474 -530.1062 -530.0254 -529.9817 -529.9772 -529.9719 -529.9620 -529.8790 -529.7998 -529.6712 -191.6476 -35.2173 -33.9463 -33.8497 -30.3781 -30.2096 -30.0785 -29.9510 -29.8801 -29.7383 -29.6081 -29.3841 -29.3044 -17.0182 -15.9633 -15.8940 -15.8206 -15.7268 -15.7008 -15.6503 -15.6086 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0.452572 0.451789 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3141 9.4187 9.4135 9.4191 8.7580 0.5237 0.5317 0.5437 0.5461 8.9559 0.5475 8.9441 0.5578 0.5394 0.5519 8.9098 0.5292 8.9387 0.5446 8.9198 0.5485 8.9281 0.5483 0.5502 8.9155 0.5429 0.5430 8.9205 0.5474 0.5482 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6859 -0.4187 -0.4135 -0.4191 -0.7580 0.4763 0.4683 0.4563 0.4539 -0.9559 0.4525 -0.9441 0.4422 0.4606 0.4481 -0.9098 0.4708 -0.9387 0.4554 -0.9198 0.4515 -0.9281 0.4517 0.4498 -0.9155 0.4571 0.4570 -0.9205 0.4526 0.4518 3.6824 0.9810 0.9811 0.9781 1.8994 0.7522 0.8016 0.7807 0.8233 1.5838 0.8235 1.5949 0.8291 0.8060 0.8300 1.6392 0.7996 1.6342 0.8206 1.6203 0.7915 1.6117 0.8270 0.7999 1.6222 0.8189 0.7748 1.6200 0.8232 0.7958 3.6824 0.9810 0.9811 0.9781 1.8994 0.7522 0.8016 0.7807 0.8233 1.5838 0.8235 1.5949 0.8291 0.8060 0.8300 1.6392 0.7996 1.6342 0.8206 1.6203 0.7915 1.6117 0.8270 0.7999 1.6222 0.8189 0.7748 1.6200 0.8232 0.7958 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8747 0.9492 0.9063 0.8790 0.7437 0.1208 0.1099 0.6734 0.7702 0.1654 0.6582 0.6694 0.6913 0.1734 0.1539 0.6995 0.6694 0.1158 0.1606 0.6762 0.1575 0.1188 0.6669 0.1520 0.7653 0.1558 0.6547 0.7535 0.6619 0.7761 0.6681 0.7572 0 1 0 2 0 3 0 4 4 5 4 6 4 13 6 17 7 15 8 11 8 19 9 10 9 13 9 22 10 24 11 12 11 14 12 17 14 21 15 16 15 25 16 17 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012908306 -1010.056645883260 10.45410 -10.24858 0.20552 22.40446 -21.35058 1.05388 -2.09477 2.59546 0.50069 1.18473 3.01135 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0932,-1.9311,.3875;-.7341,-1.7355,-.963;-2.3449,-2.5615,.4362;-.1377,-2.7882,.9712;-1.1272,-.6348,1.042;-1.457,-.6992,1.9455;.3786,.3352,1.3043;1.742,3.5915,.3106;2.1578,-.3858,-1.6363;-2.4322,1.5006,-.276;-2.0126,2.3304,.0405;1.5526,1.2456,-1.4404;1.418,1.169,-.4806;-2.0349,.7894,.257;.6504,1.1719,-1.8214;1.3169,3.4914,1.1697;1.3416,2.525,1.3298;1.2431,.7714,1.4317;1.8904,.036,1.3809;2.4289,-1.3326,-1.6337;1.5933,-1.8075,-1.6945;-.9738,.8787,-2.472;-1.5386,1.1634,-1.7144;-.9356,-.0776,-2.3659;-1.2911,3.8726,.458;-.3565,3.7339,.7296;-1.2291,4.2971,-.4033;2.7633,-1.5041,1.0937;2.7181,-1.4758,.1129;2.0374,-2.0897,1.3347; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1053.9019565579 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.123e-02 Time for diagonalization 0.022 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.048 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0932,-1.9311,.3875;-.7341,-1.7355,-.963;-2.3449,-2.5615,.4362;-.1377,-2.7882,.9712;-1.1272,-.6348,1.042;-1.457,-.6992,1.9455;.3786,.3352,1.3043;1.742,3.5915,.3106;2.1578,-.3858,-1.6363;-2.4322,1.5006,-.276;-2.0126,2.3304,.0405;1.5526,1.2456,-1.4404;1.418,1.169,-.4806;-2.0349,.7894,.257;.6504,1.1719,-1.8214;1.3169,3.4914,1.1697;1.3416,2.525,1.3298;1.2431,.7714,1.4317;1.8904,.036,1.3809;2.4289,-1.3326,-1.6337;1.5933,-1.8075,-1.6945;-.9738,.8787,-2.472;-1.5386,1.1634,-1.7144;-.9356,-.0776,-2.3659;-1.2911,3.8726,.458;-.3565,3.7339,.7296;-1.2291,4.2971,-.4033;2.7633,-1.5041,1.0937;2.7181,-1.4758,.1129;2.0374,-2.0897,1.3347; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2146 GEPOL Volume 1375.3280 GEPOL Surface-area 1008.1206 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14930552 1053.90195656 -2064.05126208 -3516.71536014 1452.66409806 -0.12565023 -2014.10792599 1003.95862047 2.00616628 61.000092073286 61.000092073286 122.000184146572 -64.225026255583 -5.525773289157 -69.750799544740 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3889 -681.2339 -681.1486 -530.1079 -530.0323 -529.9881 -529.9756 -529.9678 -529.9450 -529.8795 -529.8070 -529.6695 -191.6505 -35.2228 -33.9536 -33.8495 -30.3711 -30.2029 -30.0725 -29.9502 -29.8714 -29.7423 -29.5933 -29.3811 -29.3027 -17.0225 -15.9617 -15.8949 -15.8294 -15.7320 -15.7052 -15.6535 -15.6141 -15.5321 -15.4502 -14.8391 -14.7356 -13.1905 -13.0157 -12.6649 -12.6026 -12.5123 -12.4486 -12.3634 -12.1907 -12.1097 -11.9416 -11.7673 -11.5734 -11.5378 -11.1638 -10.7216 -10.0256 -9.9252 -9.9127 -9.8815 -9.8305 -9.7983 -9.7591 -9.6851 -9.6042 2.7980 3.9543 4.4546 4.5159 5.1495 5.7057 6.1401 6.7773 7.0101 7.4396 7.8400 8.1781 8.4927 8.7329 8.9752 9.2662 9.4438 9.5922 9.7366 10.1023 10.9539 12.8677 13.4273 13.8780 15.2273 22.0495 22.7116 23.1022 23.4531 23.7376 24.0797 24.2785 24.4729 24.9741 25.3534 25.6118 25.6878 26.0505 26.2723 26.5453 26.6614 27.2730 27.5687 27.6697 27.8276 28.0818 28.2478 28.7593 28.8677 29.3050 29.8553 29.9796 30.5479 30.8355 31.0713 31.1765 31.4358 31.8141 31.9148 32.1010 32.3883 32.5553 32.7892 33.0171 33.1340 33.4706 33.6470 33.9649 34.1944 34.4830 35.0970 35.4802 35.7288 36.0393 36.7043 36.7621 37.4994 37.8026 38.8867 39.0855 40.2325 40.6198 40.9112 41.5687 41.9284 42.6428 45.4056 46.4780 46.9166 47.4395 47.7167 48.2012 48.2502 48.3186 48.3862 48.5150 48.5961 48.6978 48.7656 48.7699 48.8375 48.8693 48.9261 48.9616 49.0188 49.0941 49.1849 49.2985 49.3740 49.4070 49.4461 49.5436 49.6355 49.6899 50.0400 50.2827 50.9607 51.6377 51.8093 52.4984 53.4876 53.5280 54.0139 54.2895 54.6780 54.9373 55.7391 56.7518 57.2955 63.2154 66.0565 67.0685 67.6175 67.7739 67.8728 68.5488 69.1750 69.4311 70.0358 70.5478 70.9899 72.2590 73.4965 74.1469 74.2561 74.7849 74.8722 75.2019 75.3619 75.7623 75.7920 84.8231 87.4344 89.0191 89.3183 271.0301 687.8555 689.6862 690.9678 693.5024 694.2094 694.7723 695.7677 696.5379 696.6445 890.4833 890.9738 898.8103 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.686406 -0.417496 -0.413735 -0.419604 -0.758468 0.476503 0.468915 0.456586 0.453777 -0.956406 0.452379 -0.943317 0.441957 0.460567 0.447947 -0.911209 0.471572 -0.940583 0.455780 -0.919614 0.451946 -0.927921 0.451364 0.449706 -0.916358 0.457522 0.456802 -0.919934 0.452886 0.452029 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3136 9.4175 9.4137 9.4196 8.7585 0.5235 0.5311 0.5434 0.5462 8.9564 0.5476 8.9433 0.5580 0.5394 0.5521 8.9112 0.5284 8.9406 0.5442 8.9196 0.5481 8.9279 0.5486 0.5503 8.9164 0.5425 0.5432 8.9199 0.5471 0.5480 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6864 -0.4175 -0.4137 -0.4196 -0.7585 0.4765 0.4689 0.4566 0.4538 -0.9564 0.4524 -0.9433 0.4420 0.4606 0.4479 -0.9112 0.4716 -0.9406 0.4558 -0.9196 0.4519 -0.9279 0.4514 0.4497 -0.9164 0.4575 0.4568 -0.9199 0.4529 0.4520 3.6818 0.9829 0.9808 0.9774 1.8991 0.7521 0.8012 0.7799 0.8233 1.5832 0.8236 1.5949 0.8290 0.8060 0.8300 1.6380 0.7993 1.6321 0.8206 1.6207 0.7915 1.6115 0.8273 0.7998 1.6212 0.8188 0.7750 1.6212 0.8230 0.7954 3.6818 0.9829 0.9808 0.9774 1.8991 0.7521 0.8012 0.7799 0.8233 1.5832 0.8236 1.5949 0.8290 0.8060 0.8300 1.6380 0.7993 1.6321 0.8206 1.6207 0.7915 1.6115 0.8273 0.7998 1.6212 0.8188 0.7750 1.6212 0.8230 0.7954 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8762 0.9489 0.9061 0.8766 0.7435 0.1228 0.1101 0.6709 0.7706 0.1641 0.6596 0.6689 0.6913 0.1730 0.1545 0.7015 0.6707 0.1139 0.1594 0.6724 0.1593 0.1220 0.6651 0.1535 0.7643 0.1557 0.6555 0.7538 0.6599 0.7761 0.6678 0.7573 0 1 0 2 0 3 0 4 4 5 4 6 4 13 6 17 7 15 8 11 8 19 9 10 9 13 9 22 10 24 11 12 11 14 12 17 14 21 15 16 15 25 16 17 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012905288 -1010.056654310505 10.42191 -10.19037 0.23154 22.29765 -21.25403 1.04362 -2.06674 2.57345 0.50671 1.18301 3.00698 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0904,-1.9232,.3848;-.7318,-1.7318,-.965;-2.3442,-2.5506,.4366;-.1364,-2.781,.9714;-1.1217,-.6252,1.0371;-1.4512,-.6888,1.9405;.3867,.3308,1.2988;1.7372,3.5922,.3233;2.1553,-.3994,-1.6381;-2.4399,1.5043,-.2811;-2.0219,2.3333,.0394;1.5535,1.2369,-1.4518;1.4233,1.1681,-.4912;-2.0406,.7927,.2495;.6496,1.1673,-1.8286;1.3098,3.4867,1.1794;1.3344,2.5201,1.3346;1.251,.7672,1.4291;1.901,.034,1.3773;2.4269,-1.3456,-1.6279;1.5926,-1.8232,-1.6802;-.98,.8858,-2.4789;-1.5437,1.1705,-1.7206;-.9487,-.0713,-2.3783;-1.295,3.8698,.4657;-.3607,3.7278,.7382;-1.2328,4.2973,-.3939;2.7753,-1.4994,1.0973;2.7247,-1.4817,.1162;2.0519,-2.0836,1.3497; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1053.7150780169 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.121e-02 Time for diagonalization 0.033 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.073 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0904,-1.9232,.3848;-.7318,-1.7318,-.965;-2.3442,-2.5506,.4366;-.1364,-2.781,.9714;-1.1217,-.6252,1.0371;-1.4512,-.6888,1.9405;.3867,.3308,1.2988;1.7372,3.5922,.3233;2.1553,-.3994,-1.6381;-2.4399,1.5043,-.2811;-2.0219,2.3333,.0394;1.5535,1.2369,-1.4518;1.4233,1.1681,-.4912;-2.0406,.7927,.2495;.6496,1.1673,-1.8286;1.3098,3.4867,1.1794;1.3344,2.5201,1.3346;1.251,.7672,1.4291;1.901,.034,1.3773;2.4269,-1.3456,-1.6279;1.5926,-1.8232,-1.6802;-.98,.8858,-2.4789;-1.5437,1.1705,-1.7206;-.9487,-.0713,-2.3783;-1.295,3.8698,.4657;-.3607,3.7278,.7382;-1.2328,4.2973,-.3939;2.7753,-1.4994,1.0973;2.7247,-1.4817,.1162;2.0519,-2.0836,1.3497; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2150 GEPOL Volume 1376.0154 GEPOL Surface-area 1009.0556 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14916192 1053.71507802 -2063.86423994 -3516.35403077 1452.48979083 -0.12564960 -2014.10989236 1003.96073044 2.00616402 61.000088780330 61.000088780330 122.000177560660 -64.225562293387 -5.525774832249 -69.751337125636 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3954 -681.2269 -681.1447 -530.0920 -530.0334 -529.9956 -529.9774 -529.9644 -529.9302 -529.8802 -529.8092 -529.6677 -191.6491 -35.2218 -33.9578 -33.8408 -30.3702 -30.2062 -30.0727 -29.9491 -29.8704 -29.7450 -29.5903 -29.3777 -29.3051 -17.0204 -15.9707 -15.8923 -15.8333 -15.7355 -15.7053 -15.6563 -15.6190 -15.5348 -15.4503 -14.8356 -14.7361 -13.1872 -13.0138 -12.6651 -12.6013 -12.5087 -12.4477 -12.3631 -12.1873 -12.1054 -11.9409 -11.7624 -11.5696 -11.5399 -11.1615 -10.7207 -10.0195 -9.9228 -9.9120 -9.8791 -9.8323 -9.7991 -9.7565 -9.6879 -9.6043 2.8003 3.9565 4.4589 4.5110 5.1438 5.7052 6.1282 6.7733 7.0128 7.4375 7.8398 8.1834 8.5067 8.7272 8.9703 9.2658 9.4466 9.6000 9.7450 10.1107 10.9757 12.8661 13.4309 13.8782 15.2315 22.0572 22.7119 23.1037 23.4584 23.7514 24.0849 24.2801 24.4774 24.9719 25.3662 25.6121 25.6913 26.0543 26.2789 26.5504 26.6586 27.2668 27.5675 27.6608 27.8070 28.0657 28.2430 28.7484 28.8422 29.3139 29.8336 29.9686 30.5509 30.8156 31.0606 31.1851 31.4243 31.8181 31.9063 32.0921 32.3847 32.5447 32.7821 33.0178 33.1339 33.4737 33.6501 33.9687 34.2150 34.4776 35.0999 35.4810 35.7434 36.0683 36.7036 36.7626 37.4868 37.7999 38.8719 39.0855 40.2255 40.6100 40.9078 41.5081 41.9343 42.5729 45.4212 46.4698 46.9084 47.4432 47.7211 48.1998 48.2496 48.3187 48.3920 48.5170 48.5931 48.6948 48.7597 48.7676 48.8378 48.8665 48.9221 48.9582 49.0165 49.0897 49.1794 49.2946 49.3689 49.4142 49.4417 49.5444 49.6440 49.6847 50.0348 50.2734 50.9644 51.6381 51.8051 52.4980 53.4685 53.5355 54.0263 54.3031 54.6681 54.9340 55.7458 56.7346 57.3008 63.1999 66.0748 67.0802 67.6209 67.7945 67.9034 68.5209 69.1616 69.4616 70.0188 70.5602 71.0089 72.2609 73.4917 74.1256 74.3060 74.7905 74.8853 75.1847 75.3806 75.7823 75.8557 84.8268 87.4348 89.0104 89.3169 271.0113 687.8486 689.7005 690.9686 693.4868 694.1937 694.7933 695.8045 696.5256 696.6321 890.5030 890.9734 898.8334 -1.0000000 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.686571 -0.416522 -0.414331 -0.420301 -0.758871 0.476507 0.469015 0.456700 0.453770 -0.956390 0.452292 -0.942808 0.441792 0.460428 0.447980 -0.911195 0.471555 -0.942030 0.455882 -0.919518 0.452316 -0.927515 0.451309 0.449758 -0.916710 0.457661 0.456771 -0.919443 0.453194 0.452133 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3134 9.4165 9.4143 9.4203 8.7589 0.5235 0.5310 0.5433 0.5462 8.9564 0.5477 8.9428 0.5582 0.5396 0.5520 8.9112 0.5284 8.9420 0.5441 8.9195 0.5477 8.9275 0.5487 0.5502 8.9167 0.5423 0.5432 8.9194 0.5468 0.5479 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6866 -0.4165 -0.4143 -0.4203 -0.7589 0.4765 0.4690 0.4567 0.4538 -0.9564 0.4523 -0.9428 0.4418 0.4604 0.4480 -0.9112 0.4716 -0.9420 0.4559 -0.9195 0.4523 -0.9275 0.4513 0.4498 -0.9167 0.4577 0.4568 -0.9194 0.4532 0.4521 3.6819 0.9842 0.9800 0.9762 1.8988 0.7521 0.8013 0.7796 0.8233 1.5832 0.8238 1.5950 0.8289 0.8062 0.8299 1.6381 0.7995 1.6301 0.8207 1.6210 0.7913 1.6117 0.8274 0.7993 1.6208 0.8188 0.7750 1.6221 0.8226 0.7948 3.6819 0.9842 0.9800 0.9762 1.8988 0.7521 0.8013 0.7796 0.8233 1.5832 0.8238 1.5950 0.8289 0.8062 0.8299 1.6381 0.7995 1.6301 0.8207 1.6210 0.7913 1.6117 0.8274 0.7993 1.6208 0.8188 0.7750 1.6221 0.8226 0.7948 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8783 0.9482 0.9061 0.8751 0.7436 0.1239 0.1100 0.6698 0.7708 0.1634 0.6601 0.6690 0.6916 0.1727 0.1547 0.7027 0.6713 0.1128 0.1588 0.6718 0.1598 0.1230 0.6640 0.1546 0.7637 0.1559 0.6559 0.7546 0.6592 0.7761 0.6672 0.7579 0 1 0 2 0 3 0 4 4 5 4 6 4 13 6 17 7 15 8 11 8 19 9 10 9 13 9 22 10 24 11 12 11 14 12 17 14 21 15 16 15 25 16 17 17 18 18 27 19 20 19 28 21 22 21 23 24 25 24 26 27 28 27 29 -0.012890488 -1010.056658342506 10.40443 -10.16855 0.23588 22.23248 -21.19763 1.03485 -2.05042 2.55732 0.50690 1.17622 2.98972 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0904,-1.9232,.3848;-.7318,-1.7318,-.965;-2.3442,-2.5506,.4366;-.1364,-2.781,.9714;-1.1217,-.6252,1.0371;-1.4512,-.6888,1.9405;.3867,.3308,1.2988;1.7372,3.5922,.3233;2.1553,-.3994,-1.6381;-2.4399,1.5043,-.2811;-2.0219,2.3333,.0394;1.5535,1.2369,-1.4518;1.4233,1.1681,-.4912;-2.0406,.7927,.2495;.6496,1.1673,-1.8286;1.3098,3.4867,1.1794;1.3344,2.5201,1.3346;1.251,.7672,1.4291;1.901,.034,1.3773;2.4269,-1.3456,-1.6279;1.5926,-1.8232,-1.6802;-.98,.8858,-2.4789;-1.5437,1.1705,-1.7206;-.9487,-.0713,-2.3783;-1.295,3.8698,.4657;-.3607,3.7278,.7382;-1.2328,4.2973,-.3939;2.7753,-1.4994,1.0973;2.7247,-1.4817,.1162;2.0519,-2.0836,1.3497; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1053.7150780169 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.121e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.036 sec -1 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-1.0904,-1.9232,.3848;-.7318,-1.7318,-.965;-2.3442,-2.5506,.4366;-.1364,-2.781,.9714;-1.1217,-.6252,1.0371;-1.4512,-.6888,1.9405;.3867,.3308,1.2988;1.7372,3.5922,.3233;2.1553,-.3994,-1.6381;-2.4399,1.5043,-.2811;-2.0219,2.3333,.0394;1.5535,1.2369,-1.4518;1.4233,1.1681,-.4912;-2.0406,.7927,.2495;.6496,1.1673,-1.8286;1.3098,3.4867,1.1794;1.3344,2.5201,1.3346;1.251,.7672,1.4291;1.901,.034,1.3773;2.4269,-1.3456,-1.6279;1.5926,-1.8232,-1.6802;-.98,.8858,-2.4789;-1.5437,1.1705,-1.7206;-.9487,-.0713,-2.3783;-1.295,3.8698,.4657;-.3607,3.7278,.7382;-1.2328,4.2973,-.3939;2.7753,-1.4994,1.0973;2.7247,-1.4817,.1162;2.0519,-2.0836,1.3497; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 2150 GEPOL Volume 1376.0154 GEPOL Surface-area 1009.0556 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14915408 1053.71507802 -2063.86423209 -3516.35365180 1452.48941971 -0.12564975 -2014.10932498 1003.96017091 2.00616457 61.000088783693 61.000088783693 122.000177567386 -64.225548250628 -5.525774592843 -69.751322843471 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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0.453182 0.452116 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3135 9.4166 9.4143 9.4202 8.7589 0.5235 0.5310 0.5433 0.5462 8.9564 0.5477 8.9428 0.5582 0.5396 0.5520 8.9112 0.5284 8.9420 0.5441 8.9196 0.5476 8.9275 0.5487 0.5502 8.9167 0.5423 0.5432 8.9194 0.5468 0.5479 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6865 -0.4166 -0.4143 -0.4202 -0.7589 0.4765 0.4690 0.4567 0.4538 -0.9564 0.4523 -0.9428 0.4418 0.4604 0.4480 -0.9112 0.4716 -0.9420 0.4559 -0.9196 0.4524 -0.9275 0.4513 0.4498 -0.9167 0.4577 0.4568 -0.9194 0.4532 0.4521 3.6819 0.9842 0.9801 0.9763 1.8987 0.7521 0.8013 0.7796 0.8233 1.5833 0.8238 1.5950 0.8289 0.8062 0.8299 1.6381 0.7995 1.6302 0.8207 1.6210 0.7912 1.6118 0.8274 0.7993 1.6208 0.8188 0.7750 1.6221 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