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:-.4519,-.9511,1.1721;-1.366,-.6156,2.1846;.373,.1629,.9288;.3535,-2.0124,1.6621;-1.1046,-1.317,-.0612;-1.5471,-2.1689,.0017;3.5045,-2.884,1.3947;-1.6753,2.6419,.5989;2.8112,.5602,-1.0964;-.2329,2.7366,-.523;-.6619,2.3637,-1.3277;3.5414,.0841,.4226;3.4138,-.8868,.4646;.1955,1.971,-.1215;2.8837,.4284,1.0355;-2.4647,2.4449,1.1415;-2.1448,1.8209,1.8001;3.0248,-2.6151,.6045;2.11,-2.5184,.9057;2.3902,.8527,-1.935;1.9203,1.6579,-1.6975;-3.2837,.5009,-.7147;-2.6274,-.1803,-.4963;-3.1094,1.1986,-.0531;-1.5028,1.535,-2.63;-2.2222,1.2098,-2.0535;-.903,.7622,-2.6946;.1709,-.6765,-2.5253;.9871,-.1945,-2.2736;-.2136,-.9766,-1.6845; 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 1056.5833694831 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 2.060e-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 0.014 sec Total time needed 0.024 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:-.4519,-.9511,1.1721;-1.366,-.6156,2.1846;.373,.1629,.9288;.3535,-2.0124,1.6621;-1.1046,-1.317,-.0612;-1.5471,-2.1689,.0017;3.5045,-2.884,1.3947;-1.6753,2.6419,.5989;2.8112,.5602,-1.0964;-.2329,2.7366,-.523;-.6619,2.3637,-1.3277;3.5414,.0841,.4226;3.4138,-.8868,.4646;.1955,1.971,-.1215;2.8837,.4284,1.0355;-2.4647,2.4449,1.1415;-2.1448,1.8209,1.8001;3.0248,-2.6151,.6045;2.11,-2.5184,.9057;2.3902,.8527,-1.935;1.9203,1.6579,-1.6975;-3.2837,.5009,-.7147;-2.6274,-.1803,-.4963;-3.1094,1.1986,-.0531;-1.5028,1.535,-2.63;-2.2222,1.2098,-2.0535;-.903,.7622,-2.6946;.1709,-.6765,-2.5253;.9871,-.1945,-2.2736;-.2136,-.9766,-1.6845; 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 2158 GEPOL Volume 1386.6379 GEPOL Surface-area 1020.6269 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14562559 1056.58336948 -2066.72899507 -3522.02821691 1455.29922183 -0.13149026 -2014.10436710 1003.95874151 2.00616249 61.000073423163 61.000073423163 122.000146846327 -64.221718306323 -5.520998873855 -69.742717180179 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 -681.4922 -681.4248 -681.2194 -530.3667 -530.0590 -530.0243 -529.9665 -529.9621 -529.9412 -529.7631 -529.6642 -529.6511 -191.7087 -35.3233 -34.0876 -33.9203 -30.4297 -30.2522 -30.1044 -29.9179 -29.8514 -29.7267 -29.6319 -29.5002 -29.2052 -17.1094 -16.1416 -15.8258 -15.8180 -15.7842 -15.7184 -15.6268 -15.5395 -15.4876 -15.4048 -14.9142 -14.7895 -13.1766 -12.7806 -12.7271 -12.6067 -12.5245 -12.4573 -12.3153 -12.2410 -12.1684 -12.0653 -11.9155 -11.6784 -11.6379 -11.2620 -10.7761 -10.1596 -9.9468 -9.9383 -9.8542 -9.8206 -9.7857 -9.7455 -9.6345 -9.5393 2.6985 3.7544 4.1659 4.5604 5.1049 5.8021 6.2464 6.4227 6.7204 7.2016 7.5184 8.2820 8.4450 8.5663 9.1490 9.2301 9.2826 9.5416 9.7777 10.0050 11.3128 12.9742 13.5889 14.1622 15.3368 22.3404 22.5148 22.9987 23.4385 23.8490 24.1789 24.5211 24.7521 25.2233 25.4722 25.6619 25.7381 25.9934 26.2110 26.4706 26.6044 26.7627 27.0717 27.6238 27.8572 27.9831 28.1178 28.4955 28.6637 29.0803 29.2071 29.5186 30.0067 30.6817 30.8872 31.0521 31.2055 31.4724 31.5742 31.7462 32.1058 32.5745 32.6698 32.9953 33.1093 33.1478 33.6098 33.9337 34.0780 34.3899 35.2913 35.3972 35.9162 36.5478 37.0081 37.3391 37.4989 37.9987 38.3910 39.6483 39.7853 40.3490 40.5079 41.0821 42.1183 43.3477 45.2896 46.3442 46.8533 47.3343 48.0277 48.0638 48.1702 48.2225 48.3352 48.4059 48.5000 48.5312 48.7813 48.8105 48.8363 48.9358 48.9934 49.0573 49.1009 49.1398 49.2762 49.3341 49.3762 49.4023 49.5307 49.6555 49.7579 50.0777 50.2058 50.4779 50.7622 51.3426 52.3656 52.4830 52.8566 53.5765 54.1751 54.3121 54.5941 54.9518 55.4905 56.8503 57.2678 63.5808 66.0485 66.6070 67.0085 67.6877 67.9399 68.2448 69.0613 69.2217 69.2945 70.3839 71.0227 72.0294 73.1779 73.6706 73.9863 74.2398 74.3483 74.9583 75.0419 75.2916 75.3590 84.9270 87.4448 89.1301 89.2653 270.9680 687.6011 688.8734 691.6251 693.0057 693.5446 694.6912 695.2647 696.0797 696.7848 890.4500 891.0507 898.8687 -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 0.689317 -0.414108 -0.413533 -0.421670 -0.753822 0.475623 0.466998 0.450478 0.457103 -0.928426 0.448973 -0.913398 0.458837 0.450704 0.454931 -0.912738 0.455833 -0.893021 0.468241 -0.919212 0.447487 -0.941777 0.455986 0.443167 -0.948717 0.440514 0.442143 -0.953532 0.447723 0.459893 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 4.3107 9.4141 9.4135 9.4217 8.7538 0.5244 0.5330 0.5495 0.5429 8.9284 0.5510 8.9134 0.5412 0.5493 0.5451 8.9127 0.5442 8.8930 0.5318 8.9192 0.5525 8.9418 0.5440 0.5568 8.9487 0.5595 0.5579 8.9535 0.5523 0.5401 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 0.6893 -0.4141 -0.4135 -0.4217 -0.7538 0.4756 0.4670 0.4505 0.4571 -0.9284 0.4490 -0.9134 0.4588 0.4507 0.4549 -0.9127 0.4558 -0.8930 0.4682 -0.9192 0.4475 -0.9418 0.4560 0.4432 -0.9487 0.4405 0.4421 -0.9535 0.4477 0.4599 3.6747 0.9808 0.9901 0.9829 1.8963 0.7534 0.7667 0.8242 0.8192 1.6124 0.8303 1.6303 0.8151 0.8057 0.7851 1.6247 0.7854 1.6537 0.7922 1.6166 0.7951 1.5937 0.8104 0.8306 1.5884 0.8335 0.8347 1.5831 0.8270 0.8081 3.6747 0.9808 0.9901 0.9829 1.8963 0.7534 0.7667 0.8242 0.8192 1.6124 0.8303 1.6303 0.8151 0.8057 0.7851 1.6247 0.7854 1.6537 0.7922 1.6166 0.7951 1.5937 0.8104 0.8306 1.5884 0.8335 0.8347 1.5831 0.8270 0.8081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9299 0.8739 0.8709 0.9057 0.7452 0.1036 0.7686 0.1444 0.6789 0.1569 0.6628 0.6608 0.7383 0.1694 0.6697 0.7670 0.1471 0.7653 0.1408 0.7118 0.7664 0.1491 0.7063 0.6910 0.1436 0.6900 0.6786 0.1561 0.6777 0.6982 0 1 0 2 0 3 0 4 4 5 4 29 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 19 20 19 28 21 22 21 23 21 25 24 25 24 26 26 27 27 28 27 29 -0.012713142 -1010.055407281422 3.80608 -2.29575 1.51032 7.31926 -9.27564 -1.95638 -12.05769 14.69836 2.64067 3.61685 9.19331 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:-.4576,-.9562,1.1756;-1.3746,-.6271,2.1875;.3644,.1616,.9371;.3526,-2.0141,1.6626;-1.1053,-1.3146,-.063;-1.5454,-2.1692,-.0088;3.5043,-2.8844,1.3968;-1.6709,2.6403,.5966;2.8132,.5611,-1.0979;-.2299,2.7387,-.527;-.6645,2.3659,-1.3283;3.5441,.0842,.4195;3.4096,-.8863,.4602;.1943,1.9721,-.1251;2.8905,.4323,1.0342;-2.4613,2.4475,1.1408;-2.1424,1.8271,1.8039;3.024,-2.6138,.6076;2.1109,-2.5165,.9095;2.3905,.8531,-1.9358;1.9239,1.6606,-1.6983;-3.2831,.5001,-.7123;-2.6279,-.1827,-.4944;-3.1069,1.1982,-.0517;-1.5033,1.5329,-2.629;-2.2226,1.2098,-2.0511;-.9052,.7585,-2.6948;.1728,-.6765,-2.526;.9862,-.1913,-2.2737;-.212,-.9767,-1.6855; 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 1056.2155760171 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 2.061e-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 0.037 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:-.4576,-.9562,1.1756;-1.3746,-.6271,2.1875;.3644,.1616,.9371;.3526,-2.0141,1.6626;-1.1053,-1.3146,-.063;-1.5454,-2.1692,-.0088;3.5043,-2.8844,1.3968;-1.6709,2.6403,.5966;2.8132,.5611,-1.0979;-.2299,2.7387,-.527;-.6645,2.3659,-1.3283;3.5441,.0842,.4195;3.4096,-.8863,.4602;.1943,1.9721,-.1251;2.8905,.4323,1.0342;-2.4613,2.4475,1.1408;-2.1424,1.8271,1.8039;3.024,-2.6138,.6076;2.1109,-2.5165,.9095;2.3905,.8531,-1.9358;1.9239,1.6606,-1.6983;-3.2831,.5001,-.7123;-2.6279,-.1827,-.4944;-3.1069,1.1982,-.0517;-1.5033,1.5329,-2.629;-2.2226,1.2098,-2.0511;-.9052,.7585,-2.6948;.1728,-.6765,-2.526;.9862,-.1913,-2.2737;-.212,-.9767,-1.6855; 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 2161 GEPOL Volume 1387.0673 GEPOL Surface-area 1021.6301 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14549578 1056.21557602 -2066.36107179 -3521.30251027 1454.94143848 -0.13162885 -2014.10346019 1003.95796441 2.00616314 61.000073076877 61.000073076877 122.000146153753 -64.221824419433 -5.520986728711 -69.742811148144 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 -681.4661 -681.4275 -681.2183 -530.3662 -530.0583 -530.0272 -529.9706 -529.9623 -529.9419 -529.7600 -529.6646 -529.6477 -191.7054 -35.3182 -34.0760 -33.9217 -30.4370 -30.2512 -30.1055 -29.9157 -29.8528 -29.7249 -29.6286 -29.5002 -29.2040 -17.1036 -16.1498 -15.8236 -15.8182 -15.7827 -15.7166 -15.6265 -15.5397 -15.4924 -15.4032 -14.9124 -14.7809 -13.1754 -12.7742 -12.7277 -12.6049 -12.5197 -12.4540 -12.3098 -12.2410 -12.1650 -12.0666 -11.9134 -11.6714 -11.6365 -11.2583 -10.7791 -10.1648 -9.9452 -9.9358 -9.8557 -9.8205 -9.7868 -9.7434 -9.6362 -9.5386 2.6990 3.7532 4.1651 4.5537 5.1062 5.7987 6.2464 6.4235 6.7178 7.2025 7.5146 8.2774 8.4340 8.5701 9.1414 9.2313 9.2806 9.5411 9.7848 10.0137 11.3161 12.9584 13.5916 14.1630 15.3350 22.3401 22.5162 22.9996 23.4372 23.8477 24.1790 24.5141 24.7542 25.2253 25.4679 25.6624 25.7403 25.9947 26.2184 26.4646 26.6057 26.7687 27.0673 27.6224 27.8590 27.9877 28.1203 28.5082 28.6614 29.0818 29.2065 29.5160 30.0141 30.6911 30.8939 31.0529 31.2093 31.4802 31.5772 31.7511 32.1084 32.5789 32.6666 32.9866 33.1129 33.1425 33.6099 33.9251 34.0757 34.4016 35.2916 35.3855 35.9210 36.5406 36.9937 37.3314 37.4905 37.9819 38.3557 39.6035 39.7691 40.3366 40.5027 41.0818 42.1057 43.3455 45.2689 46.3909 46.8446 47.3336 48.0257 48.0631 48.1747 48.2271 48.3319 48.4066 48.5007 48.5264 48.7834 48.8102 48.8347 48.9377 48.9957 49.0562 49.1003 49.1392 49.2759 49.3359 49.3855 49.4021 49.5323 49.6576 49.7711 50.0788 50.2044 50.4711 50.7577 51.3309 52.3661 52.4828 52.8455 53.5655 54.1724 54.3122 54.5978 54.9395 55.4864 56.8418 57.2802 63.5783 66.0244 66.6251 67.0345 67.6869 67.9593 68.2460 69.0486 69.2380 69.3120 70.3855 71.0226 72.0426 73.1864 73.6615 73.9818 74.2610 74.3504 74.9750 75.0216 75.3191 75.3513 84.9187 87.4441 89.1654 89.2549 270.9786 687.6007 688.8667 691.6326 693.0010 693.5539 694.6981 695.2764 696.0805 696.7857 890.4631 891.0525 898.8722 -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 0.689131 -0.414152 -0.414131 -0.420982 -0.753865 0.475508 0.467094 0.450361 0.457154 -0.928104 0.449058 -0.913328 0.458998 0.450523 0.454881 -0.912599 0.455959 -0.893086 0.468282 -0.919251 0.447472 -0.941965 0.456157 0.443124 -0.948790 0.440540 0.442094 -0.953577 0.447755 0.459740 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 4.3109 9.4142 9.4141 9.4210 8.7539 0.5245 0.5329 0.5496 0.5428 8.9281 0.5509 8.9133 0.5410 0.5495 0.5451 8.9126 0.5440 8.8931 0.5317 8.9193 0.5525 8.9420 0.5438 0.5569 8.9488 0.5595 0.5579 8.9536 0.5522 0.5403 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 0.6891 -0.4142 -0.4141 -0.4210 -0.7539 0.4755 0.4671 0.4504 0.4572 -0.9281 0.4491 -0.9133 0.4590 0.4505 0.4549 -0.9126 0.4560 -0.8931 0.4683 -0.9193 0.4475 -0.9420 0.4562 0.4431 -0.9488 0.4405 0.4421 -0.9536 0.4478 0.4597 3.6750 0.9807 0.9886 0.9840 1.8964 0.7534 0.7667 0.8243 0.8191 1.6128 0.8303 1.6304 0.8149 0.8057 0.7849 1.6248 0.7850 1.6537 0.7922 1.6166 0.7951 1.5935 0.8103 0.8306 1.5883 0.8335 0.8348 1.5830 0.8271 0.8083 3.6750 0.9807 0.9886 0.9840 1.8964 0.7534 0.7667 0.8243 0.8191 1.6128 0.8303 1.6304 0.8149 0.8057 0.7849 1.6248 0.7850 1.6537 0.7922 1.6166 0.7951 1.5935 0.8103 0.8306 1.5883 0.8335 0.8348 1.5830 0.8271 0.8083 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9304 0.8740 0.8720 0.9050 0.7452 0.1039 0.7686 0.1445 0.6787 0.1571 0.6627 0.6607 0.7388 0.1695 0.6694 0.7674 0.1471 0.7656 0.1407 0.7117 0.7664 0.1492 0.7058 0.6911 0.1437 0.6898 0.6785 0.1562 0.6776 0.6982 0 1 0 2 0 3 0 4 4 5 4 29 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 19 20 19 28 21 22 21 23 21 25 24 25 24 26 26 27 27 28 27 29 -0.012702256 -1010.055415650757 3.85274 -2.34183 1.51091 7.36151 -9.31501 -1.95350 -12.09123 14.72906 2.63783 3.61347 9.18472 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:-.4576,-.9562,1.1756;-1.3746,-.6271,2.1875;.3644,.1616,.9371;.3526,-2.0141,1.6626;-1.1053,-1.3146,-.063;-1.5454,-2.1692,-.0088;3.5043,-2.8844,1.3968;-1.6709,2.6403,.5966;2.8132,.5611,-1.0979;-.2299,2.7387,-.527;-.6645,2.3659,-1.3283;3.5441,.0842,.4195;3.4096,-.8863,.4602;.1943,1.9721,-.1251;2.8905,.4323,1.0342;-2.4613,2.4475,1.1408;-2.1424,1.8271,1.8039;3.024,-2.6138,.6076;2.1109,-2.5165,.9095;2.3905,.8531,-1.9358;1.9239,1.6606,-1.6983;-3.2831,.5001,-.7123;-2.6279,-.1827,-.4944;-3.1069,1.1982,-.0517;-1.5033,1.5329,-2.629;-2.2226,1.2098,-2.0511;-.9052,.7585,-2.6948;.1728,-.6765,-2.526;.9862,-.1913,-2.2737;-.212,-.9767,-1.6855; 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 1056.2155760171 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 2.061e-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 0.018 sec Total time needed 0.034 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:-.4576,-.9562,1.1756;-1.3746,-.6271,2.1875;.3644,.1616,.9371;.3526,-2.0141,1.6626;-1.1053,-1.3146,-.063;-1.5454,-2.1692,-.0088;3.5043,-2.8844,1.3968;-1.6709,2.6403,.5966;2.8132,.5611,-1.0979;-.2299,2.7387,-.527;-.6645,2.3659,-1.3283;3.5441,.0842,.4195;3.4096,-.8863,.4602;.1943,1.9721,-.1251;2.8905,.4323,1.0342;-2.4613,2.4475,1.1408;-2.1424,1.8271,1.8039;3.024,-2.6138,.6076;2.1109,-2.5165,.9095;2.3905,.8531,-1.9358;1.9239,1.6606,-1.6983;-3.2831,.5001,-.7123;-2.6279,-.1827,-.4944;-3.1069,1.1982,-.0517;-1.5033,1.5329,-2.629;-2.2226,1.2098,-2.0511;-.9052,.7585,-2.6948;.1728,-.6765,-2.526;.9862,-.1913,-2.2737;-.212,-.9767,-1.6855; 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 2161 GEPOL Volume 1387.0673 GEPOL Surface-area 1021.6301 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14551561 1056.21557602 -2066.36109163 -3521.30374570 1454.94265407 -0.13162848 -2014.10479652 1003.95928090 2.00616184 61.000073079661 61.000073079661 122.000146159321 -64.221859555387 -5.520987632779 -69.742847188166 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 -681.4743 -681.4260 -681.2190 -530.3597 -530.0607 -530.0327 -529.9746 -529.9597 -529.9423 -529.7606 -529.6652 -529.6467 -191.7068 -35.3193 -34.0775 -33.9221 -30.4352 -30.2518 -30.1054 -29.9168 -29.8532 -29.7255 -29.6297 -29.5003 -29.2041 -17.1048 -16.1486 -15.8237 -15.8188 -15.7833 -15.7172 -15.6264 -15.5402 -15.4924 -15.4034 -14.9131 -14.7821 -13.1760 -12.7750 -12.7279 -12.6049 -12.5200 -12.4544 -12.3102 -12.2416 -12.1656 -12.0665 -11.9138 -11.6727 -11.6370 -11.2591 -10.7800 -10.1626 -9.9460 -9.9368 -9.8562 -9.8212 -9.7875 -9.7436 -9.6360 -9.5385 2.6989 3.7533 4.1649 4.5532 5.1063 5.7984 6.2464 6.4238 6.7180 7.2022 7.5143 8.2772 8.4337 8.5698 9.1410 9.2312 9.2802 9.5411 9.7844 10.0136 11.3155 12.9573 13.5907 14.1624 15.3338 22.3400 22.5162 22.9996 23.4369 23.8483 24.1787 24.5140 24.7537 25.2251 25.4678 25.6624 25.7402 25.9950 26.2176 26.4645 26.6062 26.7686 27.0676 27.6224 27.8588 27.9874 28.1200 28.5075 28.6608 29.0816 29.2067 29.5160 30.0132 30.6906 30.8935 31.0526 31.2092 31.4805 31.5775 31.7515 32.1080 32.5785 32.6664 32.9863 33.1125 33.1422 33.6098 33.9248 34.0756 34.4013 35.2912 35.3849 35.9205 36.5401 36.9935 37.3309 37.4901 37.9815 38.3552 39.6031 39.7684 40.3362 40.5023 41.0811 42.1057 43.3450 45.2679 46.3904 46.8439 47.3333 48.0260 48.0637 48.1742 48.2260 48.3324 48.4067 48.5008 48.5275 48.7829 48.8096 48.8345 48.9379 48.9953 49.0559 49.1002 49.1396 49.2758 49.3359 49.3849 49.4014 49.5320 49.6575 49.7707 50.0788 50.2046 50.4704 50.7576 51.3305 52.3656 52.4824 52.8451 53.5656 54.1721 54.3118 54.5977 54.9393 55.4862 56.8413 57.2793 63.5769 66.0236 66.6244 67.0350 67.6860 67.9594 68.2449 69.0485 69.2379 69.3118 70.3855 71.0225 72.0417 73.1871 73.6604 73.9818 74.2606 74.3502 74.9753 75.0214 75.3192 75.3510 84.9171 87.4432 89.1647 89.2538 270.9772 687.6009 688.8662 691.6345 693.0000 693.5526 694.6967 695.2754 696.0804 696.7857 890.4596 891.0522 898.8697 -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 0.689154 -0.414131 -0.414207 -0.420940 -0.753919 0.475513 0.467051 0.450366 0.457172 -0.928045 0.449056 -0.913364 0.458984 0.450510 0.454906 -0.912679 0.455998 -0.892987 0.468259 -0.919259 0.447462 -0.941972 0.456180 0.443134 -0.948813 0.440547 0.442090 -0.953562 0.447759 0.459739 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 4.3108 9.4141 9.4142 9.4209 8.7539 0.5245 0.5329 0.5496 0.5428 8.9280 0.5509 8.9134 0.5410 0.5495 0.5451 8.9127 0.5440 8.8930 0.5317 8.9193 0.5525 8.9420 0.5438 0.5569 8.9488 0.5595 0.5579 8.9536 0.5522 0.5403 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 0.6892 -0.4141 -0.4142 -0.4209 -0.7539 0.4755 0.4671 0.4504 0.4572 -0.9280 0.4491 -0.9134 0.4590 0.4505 0.4549 -0.9127 0.4560 -0.8930 0.4683 -0.9193 0.4475 -0.9420 0.4562 0.4431 -0.9488 0.4405 0.4421 -0.9536 0.4478 0.4597 3.6749 0.9808 0.9885 0.9841 1.8964 0.7534 0.7667 0.8243 0.8191 1.6129 0.8303 1.6303 0.8149 0.8057 0.7849 1.6246 0.7850 1.6538 0.7922 1.6166 0.7951 1.5935 0.8103 0.8306 1.5883 0.8335 0.8348 1.5831 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