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:-.9314,-1.2542,.8042;-1.6365,-1.3988,-.4082;-1.8305,-.7473,1.7723;-.452,-2.5003,1.2187;.1718,-.3255,.5802;.9364,-.4776,1.1687;3.0347,.2322,1.1532;.0199,2.4234,-.7185;2.1936,.4539,-1.5025;-.3828,2.1119,-2.4002;-1.2793,1.7349,-2.2502;2.8782,1.8458,-.0856;1.9564,2.1607,.0931;.1854,1.3454,-2.549;3.4145,2.6321,-.1902;.2699,2.3703,.2344;.1271,1.4214,.4498;2.779,-.5716,1.6246;2.9081,-1.2929,.9866;1.5534,-.1916,-1.8324;.934,-.2888,-1.0799;-2.6585,1.9664,1.0117;-2.4953,1.0931,1.3938;-1.7777,2.3555,.9376;-2.7514,.9914,-1.6441;-2.8755,1.4166,-.7748;-2.479,.096,-1.4067;2.5388,-2.5595,-.4586;2.298,-1.8917,-1.1206;1.6931,-2.834,-.0899; 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 1078.1381186347 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.914e-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 0.018 sec Total time needed 0.028 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-.9314,-1.2542,.8042;-1.6365,-1.3988,-.4082;-1.8305,-.7473,1.7723;-.452,-2.5003,1.2187;.1718,-.3255,.5802;.9364,-.4776,1.1687;3.0347,.2322,1.1532;.0199,2.4234,-.7185;2.1936,.4539,-1.5025;-.3828,2.1119,-2.4002;-1.2793,1.7349,-2.2502;2.8782,1.8458,-.0856;1.9564,2.1607,.0931;.1854,1.3454,-2.549;3.4145,2.6321,-.1902;.2699,2.3703,.2344;.1271,1.4214,.4498;2.779,-.5716,1.6246;2.9081,-1.2929,.9866;1.5534,-.1916,-1.8324;.934,-.2888,-1.0799;-2.6585,1.9664,1.0117;-2.4953,1.0931,1.3938;-1.7777,2.3555,.9376;-2.7514,.9914,-1.6441;-2.8755,1.4166,-.7748;-2.479,.096,-1.4067;2.5388,-2.5595,-.4586;2.298,-1.8917,-1.1206;1.6931,-2.834,-.0899; -1010.05193111 1078.13811863 -2088.19004974 -3565.43361822 1477.24356848 -2014.01877581 1003.96684470 2.00606104 60.999879018057 60.999879018057 121.999758036115 -64.202635643417 -5.523342705608 -69.725978349025 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 -677.8413 -677.7764 -677.6882 -527.6505 -527.1961 -527.1083 -526.9954 -526.9936 -526.7540 -526.7406 -526.7245 -526.6083 -188.2078 -31.7003 -30.4407 -30.3850 -27.7120 -27.2887 -27.1682 -27.0004 -26.8908 -26.7702 -26.7150 -26.4005 -26.0972 -13.7110 -13.5827 -12.9663 -12.8474 -12.8069 -12.7011 -12.6351 -12.6188 -12.4869 -12.0546 -11.3689 -11.2565 -10.3293 -9.7960 -9.4807 -9.4260 -9.2435 -9.2243 -9.0294 -8.9897 -8.8465 -8.7370 -8.6274 -8.2135 -8.0781 -7.6571 -7.5292 -7.2737 -7.1286 -6.9678 -6.8849 -6.7622 -6.6561 -6.5971 -6.4233 -6.3989 5.4010 6.5678 6.8511 7.7315 8.3981 8.7531 9.1459 9.4328 9.8639 10.3340 10.8283 10.9956 11.2177 11.4150 11.6691 11.9601 12.1106 12.2608 12.7089 13.3579 15.1945 16.1862 17.0109 18.2260 18.8860 25.1109 25.8298 26.1944 26.5245 26.9267 27.1441 27.3460 27.6412 28.1618 28.4160 28.7646 28.9181 29.2192 29.5400 29.6814 29.9849 30.0487 30.2290 30.7670 30.9375 31.3162 31.4214 31.8005 31.9973 32.3817 32.6428 33.1691 33.5446 33.9122 34.3821 34.5317 34.6751 34.8419 35.1987 35.5673 35.6387 35.7911 36.1354 36.4340 36.6787 36.9759 37.4256 37.5866 38.2105 38.5334 38.8683 38.9587 39.9168 40.0452 40.1993 40.6207 40.9071 41.3480 41.7960 42.3803 42.8123 43.1631 43.9648 44.5540 45.1920 46.8787 48.6555 49.6136 49.8048 50.4761 50.7345 51.0884 51.1594 51.2968 51.4112 51.4793 51.6042 51.6228 51.8378 51.8700 51.9002 51.9696 52.1436 52.1880 52.2510 52.3672 52.5532 52.5927 52.6938 52.7342 52.9353 53.0191 53.1074 53.3231 53.4290 53.9897 54.7656 54.9970 55.3347 55.6224 56.6710 56.8218 57.0663 57.4859 58.0874 58.1497 59.0755 60.2864 60.5004 66.2893 68.9811 69.6392 69.7718 70.2982 70.9261 70.9588 71.2324 72.1985 72.5412 73.1675 73.6765 75.1085 75.7646 76.1400 76.6645 77.1111 77.3442 77.4525 77.7528 77.9996 79.4499 88.1355 91.7462 92.5302 92.9278 274.6103 690.2154 692.6982 693.8554 695.4862 695.9185 696.6390 697.4452 699.1547 700.5693 894.0135 894.9477 902.8725 -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 0.717691 -0.411237 -0.410894 -0.403506 -0.806349 0.458523 0.426661 0.439528 0.424753 -0.897098 0.446692 -0.884845 0.451563 0.419464 0.411655 -0.923106 0.452453 -0.884284 0.427117 -0.893187 0.454742 -0.878178 0.451792 0.426788 -0.896235 0.437516 0.444654 -0.870547 0.431045 0.436828 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 4.2823 9.4112 9.4109 9.4035 8.8063 0.5415 0.5733 0.5605 0.5752 8.8971 0.5533 8.8848 0.5484 0.5805 0.5883 8.9231 0.5475 8.8843 0.5729 8.8932 0.5453 8.8782 0.5482 0.5732 8.8962 0.5625 0.5553 8.8705 0.5690 0.5632 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 0.7177 -0.4112 -0.4109 -0.4035 -0.8063 0.4585 0.4267 0.4395 0.4248 -0.8971 0.4467 -0.8848 0.4516 0.4195 0.4117 -0.9231 0.4525 -0.8843 0.4271 -0.8932 0.4547 -0.8782 0.4518 0.4268 -0.8962 0.4375 0.4447 -0.8705 0.4310 0.4368 3.6419 0.9956 1.0004 0.9984 1.8492 0.8106 0.8295 0.8380 0.8316 1.6407 0.8281 1.6398 0.8237 0.8348 0.8118 1.6480 0.8180 1.6416 0.8384 1.6592 0.8158 1.6564 0.8084 0.8287 1.6470 0.8319 0.8137 1.6548 0.8338 0.8036 3.6419 0.9956 1.0004 0.9984 1.8492 0.8106 0.8295 0.8380 0.8316 1.6407 0.8281 1.6398 0.8237 0.8348 0.8118 1.6480 0.8180 1.6416 0.8384 1.6592 0.8158 1.6564 0.8084 0.8287 1.6470 0.8319 0.8137 1.6548 0.8338 0.8036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8818 0.8863 0.9369 0.8534 0.6578 0.1431 0.1270 0.1414 0.7459 0.1716 0.6640 0.7501 0.6689 0.7545 0.1596 0.6373 0.8087 0.1827 0.6618 0.7194 0.1193 0.6731 0.1102 0.7258 0.7493 0.1327 0.7016 0.7354 0.7233 0.7749 0 1 0 2 0 3 0 4 4 5 4 16 4 20 5 17 6 17 7 9 7 15 8 19 9 10 9 13 10 24 11 12 11 14 12 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013879396 -1009.954551131086 12.94081 -11.58679 1.35402 15.31537 -14.42067 0.89470 -8.46221 8.20687 -0.25534 1.64288 4.17586 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:-.9317,-1.2548,.8043;-1.6373,-1.3988,-.4079;-1.8293,-.7477,1.7732;-.4523,-2.5012,1.2182;.1716,-.3264,.5797;.936,-.4785,1.1684;3.0356,.2325,1.1539;.0204,2.4237,-.7179;2.1918,.4549,-1.5039;-.3831,2.1133,-2.3997;-1.278,1.7324,-2.2514;2.8775,1.8462,-.0867;1.9563,2.1602,.0966;.1887,1.3491,-2.5471;3.4121,2.6326,-.1943;.2686,2.3711,.2356;.1265,1.4222,.4508;2.7807,-.5719,1.6244;2.9104,-1.2922,.9856;1.5538,-.1941,-1.8312;.9329,-.2876,-1.0796;-2.6598,1.9672,1.0124;-2.4956,1.0942,1.3945;-1.7793,2.3563,.9357;-2.7518,.9902,-1.6447;-2.8733,1.4176,-.7763;-2.477,.0959,-1.4062;2.5383,-2.5603,-.4578;2.2978,-1.8935,-1.1206;1.6923,-2.8357,-.0905; 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 1078.0160336555 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.914e-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 0.025 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-.9317,-1.2548,.8043;-1.6373,-1.3988,-.4079;-1.8293,-.7477,1.7732;-.4523,-2.5012,1.2182;.1716,-.3264,.5797;.936,-.4785,1.1684;3.0356,.2325,1.1539;.0204,2.4237,-.7179;2.1918,.4549,-1.5039;-.3831,2.1133,-2.3997;-1.278,1.7324,-2.2514;2.8775,1.8462,-.0867;1.9563,2.1602,.0966;.1887,1.3491,-2.5471;3.4121,2.6326,-.1943;.2686,2.3711,.2356;.1265,1.4222,.4508;2.7807,-.5719,1.6244;2.9104,-1.2922,.9856;1.5538,-.1941,-1.8312;.9329,-.2876,-1.0796;-2.6598,1.9672,1.0124;-2.4956,1.0942,1.3945;-1.7793,2.3563,.9357;-2.7518,.9902,-1.6447;-2.8733,1.4176,-.7763;-2.477,.0959,-1.4062;2.5383,-2.5603,-.4578;2.2978,-1.8935,-1.1206;1.6923,-2.8357,-.0905; -1010.05187520 1078.01603366 -2088.06790886 -3565.18081052 1477.11290167 -2014.02061634 1003.96874114 2.00605909 60.999879174011 60.999879174011 121.999758348021 -64.202805167737 -5.523291937639 -69.726097105376 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 -677.8432 -677.7764 -677.6869 -527.6528 -527.1968 -527.1013 -527.0027 -526.9960 -526.7523 -526.7522 -526.7276 -526.6084 -188.2069 -31.7011 -30.4420 -30.3850 -27.7188 -27.2885 -27.1719 -26.9993 -26.8949 -26.7743 -26.7146 -26.4070 -26.0998 -13.7158 -13.5853 -12.9654 -12.8471 -12.8073 -12.7029 -12.6361 -12.6251 -12.4902 -12.0555 -11.3696 -11.2575 -10.3320 -9.7980 -9.4806 -9.4286 -9.2409 -9.2254 -9.0313 -8.9922 -8.8481 -8.7384 -8.6304 -8.2150 -8.0793 -7.6573 -7.5344 -7.2747 -7.1305 -6.9711 -6.8822 -6.7637 -6.6639 -6.5953 -6.4300 -6.3992 5.3985 6.5675 6.8530 7.7228 8.3978 8.7514 9.1443 9.4299 9.8578 10.3352 10.8251 10.9951 11.2157 11.4142 11.6668 11.9533 12.1072 12.2522 12.7002 13.3569 15.1949 16.1860 17.0140 18.2258 18.8867 25.1108 25.8297 26.1940 26.5221 26.9252 27.1452 27.3467 27.6419 28.1570 28.4188 28.7648 28.9207 29.2228 29.5392 29.6833 29.9757 30.0453 30.2278 30.7670 30.9400 31.3137 31.4192 31.7946 31.9938 32.3783 32.6403 33.1643 33.5353 33.9086 34.3802 34.5274 34.6750 34.8397 35.1948 35.5633 35.6303 35.7863 36.1392 36.4314 36.6781 36.9696 37.4270 37.5832 38.2082 38.5320 38.8682 38.9546 39.9073 40.0474 40.2016 40.6193 40.9041 41.3469 41.7978 42.3866 42.8021 43.1610 43.9627 44.5452 45.1926 46.9033 48.6630 49.6134 49.8021 50.4749 50.7341 51.0835 51.1622 51.2979 51.4094 51.4712 51.5995 51.6219 51.8336 51.8685 51.8978 51.9718 52.1403 52.1836 52.2452 52.3658 52.5526 52.5865 52.6910 52.7306 52.9353 53.0163 53.1040 53.3198 53.4323 53.9905 54.7608 54.9967 55.3257 55.6150 56.6701 56.8160 57.0619 57.4849 58.0925 58.1528 59.0751 60.2863 60.4986 66.2895 68.9789 69.6418 69.7816 70.3018 70.9278 70.9577 71.2362 72.1910 72.5327 73.1686 73.6616 75.1027 75.7699 76.1422 76.6691 77.0879 77.3375 77.4420 77.7571 77.9860 79.4310 88.1362 91.7589 92.5307 92.9253 274.6146 690.2135 692.6954 693.8506 695.4862 695.9077 696.6372 697.4406 699.1513 700.5522 894.0134 894.9497 902.8771 -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 0.717592 -0.411183 -0.410713 -0.403527 -0.806205 0.458459 0.426547 0.439403 0.424664 -0.896777 0.446603 -0.884731 0.451406 0.419183 0.411764 -0.922922 0.452325 -0.884282 0.427237 -0.893256 0.454756 -0.878079 0.451726 0.426745 -0.896129 0.437317 0.444735 -0.870697 0.431265 0.436776 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 4.2824 9.4112 9.4107 9.4035 8.8062 0.5415 0.5735 0.5606 0.5753 8.8968 0.5534 8.8847 0.5486 0.5808 0.5882 8.9229 0.5477 8.8843 0.5728 8.8933 0.5452 8.8781 0.5483 0.5733 8.8961 0.5627 0.5553 8.8707 0.5687 0.5632 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 0.7176 -0.4112 -0.4107 -0.4035 -0.8062 0.4585 0.4265 0.4394 0.4247 -0.8968 0.4466 -0.8847 0.4514 0.4192 0.4118 -0.9229 0.4523 -0.8843 0.4272 -0.8933 0.4548 -0.8781 0.4517 0.4267 -0.8961 0.4373 0.4447 -0.8707 0.4313 0.4368 3.6420 0.9958 1.0006 0.9983 1.8493 0.8106 0.8295 0.8381 0.8317 1.6409 0.8282 1.6400 0.8238 0.8350 0.8117 1.6482 0.8182 1.6414 0.8383 1.6591 0.8158 1.6564 0.8084 0.8287 1.6471 0.8321 0.8137 1.6547 0.8336 0.8036 3.6420 0.9958 1.0006 0.9983 1.8493 0.8106 0.8295 0.8381 0.8317 1.6409 0.8282 1.6400 0.8238 0.8350 0.8117 1.6482 0.8182 1.6414 0.8383 1.6591 0.8158 1.6564 0.8084 0.8287 1.6471 0.8321 0.8137 1.6547 0.8336 0.8036 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8817 0.8867 0.9368 0.8533 0.6582 0.1430 0.1272 0.1411 0.7463 0.1716 0.6641 0.7501 0.6689 0.7547 0.1598 0.6377 0.8086 0.1824 0.6620 0.7194 0.1192 0.6730 0.1100 0.7261 0.7493 0.1326 0.7019 0.7351 0.7232 0.7750 0 1 0 2 0 3 0 4 4 5 4 16 4 20 5 17 6 17 7 9 7 15 8 19 9 10 9 13 10 24 11 12 11 14 12 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013876644 -1009.954553917223 12.94603 -11.58691 1.35912 15.32424 -14.42386 0.90038 -8.46772 8.20739 -0.26033 1.65096 4.19640 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:-.9317,-1.2548,.8043;-1.6373,-1.3988,-.4079;-1.8293,-.7477,1.7732;-.4523,-2.5012,1.2182;.1716,-.3264,.5797;.936,-.4785,1.1684;3.0356,.2325,1.1539;.0204,2.4237,-.7179;2.1918,.4549,-1.5039;-.3831,2.1133,-2.3997;-1.278,1.7324,-2.2514;2.8775,1.8462,-.0867;1.9563,2.1602,.0966;.1887,1.3491,-2.5471;3.4121,2.6326,-.1943;.2686,2.3711,.2356;.1265,1.4222,.4508;2.7807,-.5719,1.6244;2.9104,-1.2922,.9856;1.5538,-.1941,-1.8312;.9329,-.2876,-1.0796;-2.6598,1.9672,1.0124;-2.4956,1.0942,1.3945;-1.7793,2.3563,.9357;-2.7518,.9902,-1.6447;-2.8733,1.4176,-.7763;-2.477,.0959,-1.4062;2.5383,-2.5603,-.4578;2.2978,-1.8935,-1.1206;1.6923,-2.8357,-.0905; 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 1078.0160336555 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.914e-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 0.011 sec Total time needed 0.022 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 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:-.9317,-1.2548,.8043;-1.6373,-1.3988,-.4079;-1.8293,-.7477,1.7732;-.4523,-2.5012,1.2182;.1716,-.3264,.5797;.936,-.4785,1.1684;3.0356,.2325,1.1539;.0204,2.4237,-.7179;2.1918,.4549,-1.5039;-.3831,2.1133,-2.3997;-1.278,1.7324,-2.2514;2.8775,1.8462,-.0867;1.9563,2.1602,.0966;.1887,1.3491,-2.5471;3.4121,2.6326,-.1943;.2686,2.3711,.2356;.1265,1.4222,.4508;2.7807,-.5719,1.6244;2.9104,-1.2922,.9856;1.5538,-.1941,-1.8312;.9329,-.2876,-1.0796;-2.6598,1.9672,1.0124;-2.4956,1.0942,1.3945;-1.7793,2.3563,.9357;-2.7518,.9902,-1.6447;-2.8733,1.4176,-.7763;-2.477,.0959,-1.4062;2.5383,-2.5603,-.4578;2.2978,-1.8935,-1.1206;1.6923,-2.8357,-.0905; -1010.05187617 1078.01603366 -2088.06790982 -3565.18098371 1477.11307388 -2014.02067878 1003.96880261 2.00605903 60.999879172932 60.999879172932 121.999758345865 -64.202806929332 -5.523292056198 -69.726098985530 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 -677.8437 -677.7763 -677.6863 -527.6550 -527.1967 -527.1020 -527.0034 -526.9949 -526.7525 -526.7518 -526.7272 -526.6081 -188.2070 -31.7010 -30.4421 -30.3849 -27.7195 -27.2886 -27.1720 -26.9993 -26.8950 -26.7743 -26.7146 -26.4070 -26.0998 -13.7163 -13.5855 -12.9654 -12.8470 -12.8074 -12.7030 -12.6361 -12.6251 -12.4901 -12.0554 -11.3696 -11.2575 -10.3323 -9.7983 -9.4806 -9.4287 -9.2409 -9.2254 -9.0313 -8.9921 -8.8480 -8.7384 -8.6304 -8.2150 -8.0793 -7.6573 -7.5353 -7.2747 -7.1305 -6.9714 -6.8823 -6.7636 -6.6638 -6.5953 -6.4299 -6.3991 5.3983 6.5673 6.8530 7.7226 8.3977 8.7513 9.1442 9.4299 9.8577 10.3351 10.8250 10.9950 11.2157 11.4143 11.6668 11.9530 12.1071 12.2521 12.7002 13.3570 15.1948 16.1860 17.0140 18.2258 18.8867 25.1106 25.8296 26.1939 26.5218 26.9252 27.1451 27.3467 27.6419 28.1569 28.4187 28.7648 28.9206 29.2226 29.5393 29.6833 29.9756 30.0452 30.2278 30.7670 30.9399 31.3135 31.4191 31.7947 31.9937 32.3783 32.6402 33.1642 33.5352 33.9085 34.3801 34.5274 34.6750 34.8397 35.1948 35.5632 35.6302 35.7863 36.1388 36.4312 36.6781 36.9695 37.4270 37.5832 38.2082 38.5319 38.8683 38.9546 39.9072 40.0474 40.2015 40.6192 40.9040 41.3470 41.7977 42.3866 42.8021 43.1610 43.9627 44.5452 45.1925 46.9032 48.6630 49.6134 49.8021 50.4748 50.7339 51.0831 51.1622 51.2980 51.4094 51.4709 51.5994 51.6215 51.8335 51.8685 51.8977 51.9719 52.1402 52.1835 52.2452 52.3659 52.5526 52.5865 52.6909 52.7305 52.9353 53.0163 53.1040 53.3198 53.4323 53.9905 54.7608 54.9963 55.3256 55.6148 56.6700 56.8160 57.0617 57.4847 58.0926 58.1528 59.0750 60.2863 60.4987 66.2895 68.9789 69.6418 69.7817 70.3019 70.9278 70.9577 71.2362 72.1908 72.5324 73.1686 73.6614 75.1026 75.7700 76.1422 76.6692 77.0874 77.3374 77.4419 77.7570 77.9860 79.4308 88.1362 91.7588 92.5309 92.9252 274.6145 690.2130 692.6955 693.8498 695.4863 695.9079 696.6369 697.4406 699.1513 700.5521 894.0131 894.9500 902.8771 -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 0.717589 -0.411189 -0.410712 -0.403522 -0.806200 0.458459 0.426547 0.439403 0.424663 -0.896763 0.446598 -0.884756 0.451413 0.419175 0.411779 -0.922926 0.452323 -0.884283 0.427240 -0.893252 0.454754 -0.878064 0.451719 0.426740 -0.896124 0.437313 0.444733 -0.870711 0.431272 0.436781 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 4.2824 9.4112 9.4107 9.4035 8.8062 0.5415 0.5735 0.5606 0.5753 8.8968 0.5534 8.8848 0.5486 0.5808 0.5882 8.9229 0.5477 8.8843 0.5728 8.8933 0.5452 8.8781 0.5483 0.5733 8.8961 0.5627 0.5553 8.8707 0.5687 0.5632 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 0.7176 -0.4112 -0.4107 -0.4035 -0.8062 0.4585 0.4265 0.4394 0.4247 -0.8968 0.4466 -0.8848 0.4514 0.4192 0.4118 -0.9229 0.4523 -0.8843 0.4272 -0.8933 0.4548 -0.8781 0.4517 0.4267 -0.8961 0.4373 0.4447 -0.8707 0.4313 0.4368 3.6420 0.9957 1.0006 0.9984 1.8493 0.8106 0.8295 0.8381 0.8317 1.6409 0.8282 1.6400 0.8238 0.8350 0.8117 1.6482 0.8182 1.6414 0.8383 1.6591 0.8158 1.6564 0.8084 0.8287 1.6471 0.8321 0.8137 1.6546 0.8336 0.8036 3.6420 0.9957 1.0006 0.9984 1.8493 0.8106 0.8295 0.8381 0.8317 1.6409 0.8282 1.6400 0.8238 0.8350 0.8117 1.6482 0.8182 1.6414 0.8383 1.6591 0.8158 1.6564 0.8084 0.8287 1.6471 0.8321 0.8137 1.6546 0.8336 0.8036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8817 0.8867 0.9368 0.8533 0.6582 0.1430 0.1272 0.1411 0.7463 0.1716 0.6641 0.7501 0.6689 0.7547 0.1598 0.6377 0.8086 0.1824 0.6620 0.7194 0.1192 0.6730 0.1100 0.7261 0.7493 0.1326 0.7019 0.7351 0.7232 0.7750 0 1 0 2 0 3 0 4 4 5 4 16 4 20 5 17 6 17 7 9 7 15 8 19 9 10 9 13 10 24 11 12 11 14 12 15 15 16 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013876644 -1009.954554886363 12.94603 -11.58698 1.35905 15.32424 -14.42388 0.90036 -8.46772 8.20742 -0.26030 1.65089 4.19622