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:-.4202,-1.3427,.353;.5386,-1.5892,-.6691;-1.6879,-1.2675,-.265;-.4305,-2.446,1.2208;-.0623,-.1248,1.0324;-.6636,.0459,1.7906;2.4926,-1.9112,-.1813;-1.0838,1.7907,-1.2637;1.7568,1.1102,-2.1951;-3.3742,1.5435,.8605;-2.5718,1.8546,.3949;2.0607,2.3479,-.9849;2.3342,1.7885,-.2258;-3.6381,.7601,.3675;1.1303,2.5403,-.8008;-.928,2.1762,-.375;-.5484,1.427,.1233;3.3738,-1.8829,.2132;3.2624,-2.3393,1.0548;1.495,.3931,-2.8157;1.4466,-.3882,-2.2547;2.6084,.7158,1.1742;1.6726,.449,1.2472;3.0372,-.0919,.8436;-1.2222,.8362,-2.7876;-.2583,.6693,-2.8762;-1.5635,.0313,-2.3845;-1.9815,.3516,2.9275;-2.3476,-.5322,3.0336;-2.5558,.7775,2.2552; 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 1068.2565303507 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 2.048e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.045 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:-.4202,-1.3427,.353;.5386,-1.5892,-.6691;-1.6879,-1.2675,-.265;-.4305,-2.446,1.2208;-.0623,-.1248,1.0324;-.6636,.0459,1.7906;2.4926,-1.9112,-.1813;-1.0838,1.7907,-1.2637;1.7568,1.1102,-2.1951;-3.3742,1.5435,.8605;-2.5718,1.8546,.3949;2.0607,2.3479,-.9849;2.3342,1.7885,-.2258;-3.6381,.7601,.3675;1.1303,2.5403,-.8008;-.928,2.1762,-.375;-.5484,1.427,.1233;3.3738,-1.8829,.2132;3.2624,-2.3393,1.0548;1.495,.3931,-2.8157;1.4466,-.3882,-2.2547;2.6084,.7158,1.1742;1.6726,.449,1.2472;3.0372,-.0919,.8436;-1.2222,.8362,-2.7876;-.2583,.6693,-2.8762;-1.5635,.0313,-2.3845;-1.9815,.3516,2.9275;-2.3476,-.5322,3.0336;-2.5558,.7775,2.2552; 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 2140 GEPOL Volume 1383.5916 GEPOL Surface-area 1015.0235 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14851226 1068.25653035 -2078.40504261 -3545.48156847 1467.07652586 -0.12464317 -2014.08050088 1003.93198863 2.00619218 61.000021032002 61.000021032002 122.000042064003 -64.216859375957 -5.522533226130 -69.739392602087 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 -681.4648 -681.1450 -681.0836 -530.2804 -530.1131 -530.0729 -529.9925 -529.9579 -529.9484 -529.8896 -529.8066 -529.6158 -191.5326 -35.1723 -33.9375 -33.7537 -30.3635 -30.2689 -30.2154 -29.9828 -29.8899 -29.8217 -29.6146 -29.4860 -29.1734 -16.9204 -15.9653 -15.8986 -15.8087 -15.7273 -15.7162 -15.6811 -15.6172 -15.5277 -15.3965 -14.7551 -14.6418 -13.1447 -12.7521 -12.6841 -12.5794 -12.4858 -12.4185 -12.3448 -12.2974 -12.2036 -12.1097 -12.0080 -11.5758 -11.5496 -11.1296 -10.6903 -10.0826 -10.0146 -9.9224 -9.9134 -9.8446 -9.8401 -9.7718 -9.6861 -9.5094 2.7664 3.6519 4.1723 4.8044 5.1716 5.6432 6.1963 6.4101 7.0585 7.5507 8.0182 8.1648 8.3052 8.8201 8.9143 9.0817 9.1960 9.3139 9.5227 9.7821 11.1269 13.1597 13.7406 14.0035 15.3031 22.4502 22.6552 23.0273 23.3404 23.5916 24.3182 24.4081 24.7513 24.8953 25.4652 25.5974 25.7952 26.2165 26.3792 26.7151 26.8070 27.1308 27.3513 27.4848 27.7424 27.8304 28.3534 28.6174 28.7280 29.1224 29.7809 29.9594 30.3429 30.7054 30.8893 31.0848 31.2441 31.5211 31.6057 31.9353 32.0897 32.4512 32.8014 32.9865 33.1763 33.3830 33.4867 33.8663 34.1252 34.8142 35.2713 35.8853 36.2707 36.5086 36.7866 37.0936 37.5992 37.7813 38.8892 39.6343 39.7434 40.3642 40.9342 41.5852 42.2318 42.8256 45.4161 46.6157 46.9197 47.2809 47.9686 48.1204 48.1402 48.2428 48.3464 48.3574 48.4128 48.5785 48.6145 48.7116 48.7807 48.8464 48.8915 48.9619 49.0671 49.1467 49.2153 49.2693 49.3213 49.4047 49.4895 49.5749 49.7387 49.8159 50.2063 50.3460 50.7529 51.6916 52.4012 52.9914 53.5573 53.7442 53.9563 54.4648 54.8446 55.1742 55.5551 56.7195 57.7096 63.8969 66.1451 66.9248 67.0642 67.5771 67.8994 68.2616 68.9867 69.2096 69.4895 70.0714 70.4044 72.2382 73.0553 73.4087 73.9592 74.0873 74.3297 74.7698 75.0168 75.1413 75.8390 85.5534 87.3901 89.2256 89.4954 271.1597 687.5005 689.6245 689.9167 692.7245 693.8331 694.3332 695.6168 696.1402 697.2670 890.6862 891.2863 898.9786 -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 0.663384 -0.423969 -0.423303 -0.414987 -0.794729 0.476686 0.463577 0.449384 0.452610 -0.905976 0.452891 -0.928562 0.450966 0.457545 0.440235 -0.933005 0.461508 -0.893692 0.463272 -0.925178 0.449986 -0.938962 0.460510 0.443063 -0.917371 0.453036 0.454150 -0.910287 0.460918 0.456302 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 4.3366 9.4240 9.4233 9.4150 8.7947 0.5233 0.5364 0.5506 0.5474 8.9060 0.5471 8.9286 0.5490 0.5425 0.5598 8.9330 0.5385 8.8937 0.5367 8.9252 0.5500 8.9390 0.5395 0.5569 8.9174 0.5470 0.5459 8.9103 0.5391 0.5437 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 0.6634 -0.4240 -0.4233 -0.4150 -0.7947 0.4767 0.4636 0.4494 0.4526 -0.9060 0.4529 -0.9286 0.4510 0.4575 0.4402 -0.9330 0.4615 -0.8937 0.4633 -0.9252 0.4500 -0.9390 0.4605 0.4431 -0.9174 0.4530 0.4541 -0.9103 0.4609 0.4563 3.7169 0.9829 0.9706 0.9800 1.8564 0.7896 0.7954 0.8262 0.8246 1.6352 0.8213 1.6107 0.8259 0.7782 0.8206 1.6362 0.8091 1.6434 0.7702 1.6145 0.8008 1.6026 0.8087 0.8261 1.6225 0.8232 0.7891 1.6334 0.7730 0.8179 3.7169 0.9829 0.9706 0.9800 1.8564 0.7896 0.7954 0.8262 0.8246 1.6352 0.8213 1.6107 0.8259 0.7782 0.8206 1.6362 0.8091 1.6434 0.7702 1.6145 0.8008 1.6026 0.8087 0.8261 1.6225 0.8232 0.7891 1.6334 0.7730 0.8179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8311 0.9041 0.9463 0.9229 0.6348 0.1214 0.1143 0.1483 0.7237 0.6743 0.1511 0.1622 0.6635 0.6790 0.7720 0.1497 0.1410 0.6708 0.7329 0.1555 0.6760 0.7720 0.1193 0.7515 0.1569 0.6887 0.7092 0.6664 0.7628 0.7719 0.6675 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 17 23 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013149306 -1010.056770721933 3.65648 -4.79345 -1.13697 13.81213 -15.73712 -1.92499 -1.33484 2.24225 0.90741 2.41282 6.13290 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:-.4202,-1.3433,.3544;.5387,-1.59,-.6679;-1.6884,-1.2703,-.2631;-.4284,-2.4457,1.2236;-.0635,-.1243,1.0324;-.6646,.0464,1.791;2.4886,-1.9117,-.1789;-1.0805,1.791,-1.2638;1.7564,1.111,-2.1938;-3.3738,1.5431,.8591;-2.5717,1.8535,.3927;2.0603,2.348,-.9834;2.3334,1.7882,-.2242;-3.6386,.7599,.3662;1.1295,2.539,-.8005;-.9289,2.175,-.3738;-.5485,1.4257,.1242;3.3714,-1.8789,.2101;3.2688,-2.3416,1.0481;1.496,.3934,-2.8144;1.448,-.3878,-2.2533;2.6073,.7144,1.1731;1.6713,.4487,1.2469;3.0342,-.093,.839;-1.221,.8367,-2.787;-.2568,.6707,-2.8745;-1.5619,.0311,-2.3849;-1.9814,.3537,2.927;-2.3484,-.5296,3.0344;-2.5556,.7792,2.2542; 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 1068.4544402880 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 2.047e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.055 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:-.4202,-1.3433,.3544;.5387,-1.59,-.6679;-1.6884,-1.2703,-.2631;-.4284,-2.4457,1.2236;-.0635,-.1243,1.0324;-.6646,.0464,1.791;2.4886,-1.9117,-.1789;-1.0805,1.791,-1.2638;1.7564,1.111,-2.1938;-3.3738,1.5431,.8591;-2.5717,1.8535,.3927;2.0603,2.348,-.9834;2.3334,1.7882,-.2242;-3.6386,.7599,.3662;1.1295,2.539,-.8005;-.9289,2.175,-.3738;-.5485,1.4257,.1242;3.3714,-1.8789,.2101;3.2688,-2.3416,1.0481;1.496,.3934,-2.8144;1.448,-.3878,-2.2533;2.6073,.7144,1.1731;1.6713,.4487,1.2469;3.0342,-.093,.839;-1.221,.8367,-2.787;-.2568,.6707,-2.8745;-1.5619,.0311,-2.3849;-1.9814,.3537,2.927;-2.3484,-.5296,3.0344;-2.5556,.7792,2.2542; 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 2141 GEPOL Volume 1383.2387 GEPOL Surface-area 1014.5627 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14861255 1068.45444029 -2078.60305283 -3545.88189709 1467.27884426 -0.12466913 -2014.08453557 1003.93592302 2.00618833 61.000019029125 61.000019029125 122.000038058249 -64.217310769597 -5.522673862445 -69.739984632042 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 -681.4771 -681.1436 -681.0863 -530.2918 -530.1110 -530.0730 -529.9925 -529.9536 -529.9470 -529.8897 -529.7974 -529.6068 -191.5332 -35.1727 -33.9397 -33.7531 -30.3645 -30.2831 -30.2179 -29.9834 -29.8893 -29.8204 -29.6121 -29.4846 -29.1694 -16.9213 -15.9760 -15.9045 -15.8093 -15.7255 -15.7151 -15.6791 -15.6146 -15.5266 -15.3951 -14.7546 -14.6425 -13.1450 -12.7566 -12.6848 -12.5799 -12.4863 -12.4191 -12.3498 -12.2985 -12.2046 -12.1110 -12.0081 -11.5783 -11.5505 -11.1314 -10.6886 -10.0898 -10.0134 -9.9225 -9.9101 -9.8434 -9.8386 -9.7710 -9.6848 -9.5061 2.7689 3.6572 4.1746 4.8059 5.1751 5.6473 6.1981 6.4182 7.0592 7.5618 8.0185 8.1719 8.3055 8.8237 8.9215 9.0863 9.2010 9.3191 9.5308 9.7864 11.1298 13.1592 13.7384 14.0033 15.2990 22.4510 22.6476 23.0242 23.3368 23.5903 24.3150 24.4054 24.7512 24.8948 25.4645 25.5979 25.7950 26.2165 26.3761 26.7176 26.8073 27.1323 27.3554 27.4841 27.7442 27.8327 28.3565 28.6210 28.7350 29.1292 29.7855 29.9658 30.3506 30.7129 30.8971 31.0918 31.2539 31.5341 31.6123 31.9421 32.1046 32.4570 32.8061 32.9873 33.1786 33.3872 33.4902 33.8715 34.1319 34.8166 35.2706 35.8942 36.2744 36.5081 36.7841 37.0930 37.5982 37.7795 38.8860 39.6465 39.7457 40.3573 40.9300 41.5834 42.2274 42.8252 45.4143 46.6102 46.9150 47.2761 47.9662 48.1201 48.1427 48.2423 48.3468 48.3576 48.4112 48.5787 48.6152 48.7055 48.7805 48.8469 48.8898 48.9627 49.0666 49.1484 49.2177 49.2697 49.3156 49.4064 49.4811 49.5742 49.7388 49.8140 50.2166 50.3491 50.7470 51.6857 52.3984 52.9907 53.5568 53.7442 53.9610 54.4637 54.8469 55.1781 55.5528 56.7223 57.7056 63.8931 66.1575 66.9614 67.0635 67.5885 67.9051 68.2637 69.0025 69.2294 69.4921 70.0786 70.4270 72.2442 73.0914 73.4216 73.9814 74.1060 74.3368 74.7848 75.0135 75.1477 75.8519 85.5557 87.3854 89.2185 89.4871 271.1508 687.5040 689.6415 689.9249 692.7422 693.8436 694.3582 695.6426 696.1456 697.2846 890.6736 891.2821 898.9718 -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 0.663731 -0.424100 -0.423414 -0.415048 -0.794706 0.476730 0.463807 0.449395 0.452604 -0.906078 0.452927 -0.928653 0.450968 0.457524 0.440207 -0.933071 0.461522 -0.893737 0.463235 -0.925137 0.449970 -0.939136 0.460455 0.443170 -0.917351 0.453062 0.454173 -0.910290 0.460922 0.456316 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 4.3363 9.4241 9.4234 9.4150 8.7947 0.5233 0.5362 0.5506 0.5474 8.9061 0.5471 8.9287 0.5490 0.5425 0.5598 8.9331 0.5385 8.8937 0.5368 8.9251 0.5500 8.9391 0.5395 0.5568 8.9174 0.5469 0.5458 8.9103 0.5391 0.5437 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 0.6637 -0.4241 -0.4234 -0.4150 -0.7947 0.4767 0.4638 0.4494 0.4526 -0.9061 0.4529 -0.9287 0.4510 0.4575 0.4402 -0.9331 0.4615 -0.8937 0.4632 -0.9251 0.4500 -0.9391 0.4605 0.4432 -0.9174 0.4531 0.4542 -0.9103 0.4609 0.4563 3.7164 0.9829 0.9704 0.9800 1.8565 0.7895 0.7952 0.8262 0.8246 1.6351 0.8213 1.6106 0.8259 0.7782 0.8207 1.6362 0.8091 1.6436 0.7701 1.6145 0.8008 1.6025 0.8087 0.8260 1.6226 0.8232 0.7890 1.6334 0.7729 0.8179 3.7164 0.9829 0.9704 0.9800 1.8565 0.7895 0.7952 0.8262 0.8246 1.6351 0.8213 1.6106 0.8259 0.7782 0.8207 1.6362 0.8091 1.6436 0.7701 1.6145 0.8008 1.6025 0.8087 0.8260 1.6226 0.8232 0.7890 1.6334 0.7729 0.8179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8307 0.9042 0.9463 0.9229 0.6345 0.1216 0.1143 0.1485 0.7232 0.6742 0.1512 0.1623 0.6634 0.6787 0.7721 0.1499 0.1413 0.6705 0.7329 0.1558 0.6757 0.7721 0.1198 0.7516 0.1570 0.6887 0.7087 0.6663 0.7629 0.7719 0.6673 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 17 23 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013155523 -1010.056788009613 3.65746 -4.78854 -1.13108 13.81501 -15.74795 -1.93293 -1.35233 2.25478 0.90245 2.41454 6.13727 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:-.4202,-1.3433,.3544;.5387,-1.59,-.6679;-1.6884,-1.2703,-.2631;-.4284,-2.4457,1.2236;-.0635,-.1243,1.0324;-.6646,.0464,1.791;2.4886,-1.9117,-.1789;-1.0805,1.791,-1.2638;1.7564,1.111,-2.1938;-3.3738,1.5431,.8591;-2.5717,1.8535,.3927;2.0603,2.348,-.9834;2.3334,1.7882,-.2242;-3.6386,.7599,.3662;1.1295,2.539,-.8005;-.9289,2.175,-.3738;-.5485,1.4257,.1242;3.3714,-1.8789,.2101;3.2688,-2.3416,1.0481;1.496,.3934,-2.8144;1.448,-.3878,-2.2533;2.6073,.7144,1.1731;1.6713,.4487,1.2469;3.0342,-.093,.839;-1.221,.8367,-2.787;-.2568,.6707,-2.8745;-1.5619,.0311,-2.3849;-1.9814,.3537,2.927;-2.3484,-.5296,3.0344;-2.5556,.7792,2.2542; 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 1068.4544402880 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 2.047e-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 0.023 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:-.4202,-1.3433,.3544;.5387,-1.59,-.6679;-1.6884,-1.2703,-.2631;-.4284,-2.4457,1.2236;-.0635,-.1243,1.0324;-.6646,.0464,1.791;2.4886,-1.9117,-.1789;-1.0805,1.791,-1.2638;1.7564,1.111,-2.1938;-3.3738,1.5431,.8591;-2.5717,1.8535,.3927;2.0603,2.348,-.9834;2.3334,1.7882,-.2242;-3.6386,.7599,.3662;1.1295,2.539,-.8005;-.9289,2.175,-.3738;-.5485,1.4257,.1242;3.3714,-1.8789,.2101;3.2688,-2.3416,1.0481;1.496,.3934,-2.8144;1.448,-.3878,-2.2533;2.6073,.7144,1.1731;1.6713,.4487,1.2469;3.0342,-.093,.839;-1.221,.8367,-2.787;-.2568,.6707,-2.8745;-1.5619,.0311,-2.3849;-1.9814,.3537,2.927;-2.3484,-.5296,3.0344;-2.5556,.7792,2.2542; 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 2141 GEPOL Volume 1383.2387 GEPOL Surface-area 1014.5627 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14856264 1068.45444029 -2078.60300293 -3545.88083441 1467.27783148 -0.12467318 -2014.08310576 1003.93454312 2.00618967 61.000019075519 61.000019075519 122.000038151037 -64.217420794898 -5.522681607985 -69.740102402882 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 -681.4680 -681.1469 -681.0854 -530.2622 -530.1109 -530.0741 -529.9935 -529.9567 -529.9488 -529.8906 -529.8018 -529.6139 -191.5353 -35.1720 -33.9382 -33.7539 -30.3645 -30.2752 -30.2170 -29.9831 -29.8897 -29.8210 -29.6127 -29.4854 -29.1716 -16.9213 -15.9710 -15.9018 -15.8098 -15.7258 -15.7154 -15.6799 -15.6151 -15.5271 -15.3957 -14.7547 -14.6418 -13.1458 -12.7548 -12.6845 -12.5802 -12.4856 -12.4186 -12.3460 -12.2983 -12.2044 -12.1102 -12.0081 -11.5771 -11.5500 -11.1309 -10.6901 -10.0807 -10.0134 -9.9229 -9.9107 -9.8439 -9.8394 -9.7717 -9.6855 -9.5082 2.7692 3.6583 4.1751 4.8062 5.1758 5.6477 6.1992 6.4182 7.0597 7.5626 8.0186 8.1720 8.3054 8.8234 8.9214 9.0863 9.2004 9.3188 9.5304 9.7861 11.1297 13.1582 13.7376 14.0026 15.2982 22.4509 22.6475 23.0243 23.3377 23.5919 24.3151 24.4054 24.7509 24.8948 25.4642 25.5977 25.7959 26.2194 26.3760 26.7184 26.8075 27.1321 27.3559 27.4851 27.7444 27.8354 28.3564 28.6211 28.7362 29.1292 29.7861 29.9653 30.3502 30.7126 30.8980 31.0913 31.2544 31.5360 31.6148 31.9420 32.1063 32.4567 32.8063 32.9874 33.1787 33.3875 33.4900 33.8716 34.1323 34.8167 35.2707 35.8944 36.2742 36.5086 36.7840 37.0932 37.5987 37.7793 38.8857 39.6465 39.7458 40.3569 40.9295 41.5826 42.2292 42.8259 45.4138 46.6101 46.9153 47.2759 47.9696 48.1209 48.1427 48.2420 48.3468 48.3576 48.4122 48.5781 48.6147 48.7104 48.7813 48.8465 48.8899 48.9628 49.0663 49.1483 49.2175 49.2695 49.3176 49.4066 49.4811 49.5744 49.7387 49.8136 50.2193 50.3489 50.7462 51.6854 52.3979 52.9905 53.5570 53.7461 53.9609 54.4638 54.8475 55.1787 55.5527 56.7216 57.7048 63.8915 66.1591 66.9662 67.0628 67.5884 67.9049 68.2634 69.0020 69.2289 69.4917 70.0776 70.4262 72.2431 73.0983 73.4213 73.9811 74.1054 74.3364 74.7842 75.0131 75.1474 75.8505 85.5544 87.3850 89.2179 89.4869 271.1490 687.5036 689.6585 689.9251 692.7433 693.8426 694.3587 695.6408 696.1440 697.2796 890.6782 891.2818 898.9733 -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 0.663800 -0.424106 -0.423432 -0.415047 -0.794797 0.476781 0.463767 0.449416 0.452614 -0.906120 0.452972 -0.928693 0.450999 0.457514 0.440195 -0.933153 0.461574 -0.893630 0.463212 -0.925140 0.449957 -0.939268 0.460480 0.443248 -0.917352 0.453082 0.454170 -0.910309 0.460933 0.456334 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 4.3362 9.4241 9.4234 9.4150 8.7948 0.5232 0.5362 0.5506 0.5474 8.9061 0.5470 8.9287 0.5490 0.5425 0.5598 8.9332 0.5384 8.8936 0.5368 8.9251 0.5500 8.9393 0.5395 0.5568 8.9174 0.5469 0.5458 8.9103 0.5391 0.5437 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 0.6638 -0.4241 -0.4234 -0.4150 -0.7948 0.4768 0.4638 0.4494 0.4526 -0.9061 0.4530 -0.9287 0.4510 0.4575 0.4402 -0.9332 0.4616 -0.8936 0.4632 -0.9251 0.4500 -0.9393 0.4605 0.4432 -0.9174 0.4531 0.4542 -0.9103 0.4609 0.4563 3.7163 0.9829 0.9704 0.9800 1.8564 0.7895 0.7953 0.8262 0.8246 1.6351 0.8212 1.6105 0.8259 0.7782 0.8207 1.6361 0.8090 1.6438 0.7702 1.6145 0.8008 1.6024 0.8087 0.8260 1.6226 0.8231 0.7890 1.6334 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