Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 14s10p6d 8s4p1d 4s 4s2p1d 5s4p3d 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 O Se C C C C C C C C C C C C H H H H H H H H H H 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 239.08779999999985 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24nO1Se3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:.0236,1.9908,-2.4678;.1282,.4017,-2.117;1.479,.3069,-.7326;1.995,-.9172,-.3366;2.9728,-.9551,.6468;3.4338,.2253,1.2117;2.9216,1.4449,.7923;1.941,1.4934,-.188;-1.3678,.1029,-.9216;-1.6576,-1.1667,-.4457;-2.7495,-1.3441,.3904;-3.5459,-.2595,.7316;-3.2521,1.0024,.2368;-2.1585,1.1916,-.5971;1.6517,-1.8421,-.7859;3.3798,-1.9056,.9652;4.2001,.1943,1.9749;3.2891,2.3646,1.228;1.5419,2.4401,-.5302;-1.0452,-2.0198,-.7142;-2.9813,-2.3298,.7715;-4.3997,-.4012,1.3808;-3.8773,1.8456,.4997;-1.9223,2.1714,-.9931; 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 805 RIJ-ON(X) (HFX calculated with O(N)) on functions 805 RIJ-COSX (HFX calculated with COS-X)) on IntName C12H10OSe_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 124 Dim 247 ENuc 1196.0482221694 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 20 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.364e-04 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.014 sec 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 805 RIJ-ON(X) (HFX calculated with O(N)) on functions 805 RIJ-COSX (HFX calculated with COS-X)) on IntName C12H10OSe_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 124 Dim 247 ENuc 1196.0524871689 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.359e-04 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.015 sec 8 34 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 239.08779999999985 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24nO1Se3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:.0236,1.9908,-2.4678;.1282,.4017,-2.117;1.479,.3069,-.7326;1.995,-.9172,-.3366;2.9728,-.9551,.6468;3.4338,.2253,1.2117;2.9216,1.4449,.7923;1.941,1.4934,-.188;-1.3678,.1029,-.9216;-1.6576,-1.1667,-.4457;-2.7495,-1.3441,.3904;-3.5459,-.2595,.7316;-3.2521,1.0024,.2368;-2.1585,1.1916,-.5971;1.6517,-1.8421,-.7859;3.3798,-1.9056,.9652;4.2001,.1943,1.9749;3.2891,2.3646,1.228;1.5419,2.4401,-.5302;-1.0452,-2.0198,-.7142;-2.9813,-2.3298,.7715;-4.3997,-.4012,1.3808;-3.8773,1.8456,.4997;-1.9223,2.1714,-.9931; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 239.08779999999985 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24nO1Se3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:.0235,1.992,-2.4672;.1283,.4025,-2.1173;1.4788,.3078,-.7328;1.9926,-.9166,-.3346;2.9702,-.9546,.6489;3.4333,.2258,1.2121;2.9232,1.4457,.7907;1.9429,1.4941,-.1898;-1.3678,.103,-.9222;-1.6577,-1.1671,-.4475;-2.7493,-1.3452,.3889;-3.5452,-.2609,.7317;-3.2514,1.0016,.2382;-2.1582,1.1913,-.5959;1.6478,-1.8417,-.7825;3.3755,-1.9054,.9687;4.1994,.1948,1.9754;3.2923,2.3654,1.2249;1.5455,2.441,-.5338;-1.0457,-2.0201,-.7174;-2.9809,-2.3314,.7688;-4.3987,-.403,1.3813;-3.8762,1.8446,.5023;-1.9217,2.1715,-.9909; 239.08779999999985 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24nO1Se3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:.0242,1.99,-2.4691;.1286,.4003,-2.1179;1.4786,.3076,-.7332;1.9923,-.9163,-.3329;2.9695,-.9531,.6509;3.4327,.228,1.2128;2.923,1.4473,.7895;1.943,1.4943,-.1913;-1.3677,.1018,-.9231;-1.6604,-1.1688,-.4513;-2.7515,-1.3465,.3858;-3.5445,-.2613,.7324;-3.2482,1.0018,.2417;-2.1554,1.1909,-.593;1.6476,-1.8421,-.7794;3.3742,-1.9037,.972;4.1985,.1981,1.9764;3.2918,2.3677,1.2224;1.5455,2.4407,-.5368;-1.051,-2.0227,-.7243;-2.9848,-2.3332,.7632;-4.3977,-.4029,1.3825;-3.8706,1.8458,.5084;-1.9169,2.1715,-.9858; -2937.722987236260 -2937.722986936964 -2937.722990501322 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O Se C C C C C C C C C C C C H H H H H H H H H H -0.596375 0.784594 -0.171233 -0.138433 -0.129321 -0.124972 -0.125052 -0.120628 -0.170662 -0.135422 -0.129220 -0.125766 -0.125718 -0.124558 0.136514 0.139551 0.139687 0.140708 0.159967 0.136281 0.139371 0.139441 0.140388 0.160858 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O Se C C C C C C C C C C C C H H H H H H H H H H 8.7062 33.0516 6.1951 6.2431 6.2076 6.2206 6.2059 6.2272 6.1967 6.2326 6.2082 6.2206 6.2052 6.2371 0.7769 0.7731 0.7721 0.7706 0.7270 0.7804 0.7734 0.7728 0.7716 0.7243 8.0000 34.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.7062 0.9484 -0.1951 -0.2431 -0.2076 -0.2206 -0.2059 -0.2272 -0.1967 -0.2326 -0.2082 -0.2206 -0.2052 -0.2371 0.2231 0.2269 0.2279 0.2294 0.2730 0.2196 0.2266 0.2272 0.2284 0.2757 1.8083 3.3834 3.7275 3.7931 3.8317 3.8116 3.8047 3.7926 3.7321 3.7889 3.8331 3.8118 3.8041 3.7943 0.9143 0.9089 0.9088 0.9082 0.9077 0.9164 0.9090 0.9090 0.9086 0.9076 1.8083 3.3834 3.7275 3.7931 3.8317 3.8116 3.8047 3.7926 3.7321 3.7889 3.8331 3.8118 3.8041 3.7943 0.9143 0.9089 0.9088 0.9082 0.9077 0.9164 0.9090 0.9090 0.9086 0.9076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.5520 0.8940 0.8948 1.3642 1.3889 1.4403 0.9178 1.4243 0.9169 1.4215 0.9175 1.4190 0.9177 0.8849 1.3585 1.3967 1.4461 0.9181 1.4196 0.9170 1.4267 0.9176 1.4125 0.9181 0.8822 0 1 1 2 1 8 2 3 2 7 3 4 3 14 4 5 4 15 5 6 5 16 6 7 6 17 7 18 8 9 8 13 9 10 9 19 10 11 10 20 11 12 11 21 12 13 12 22 13 23 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O Se C C C C C C C C C C C C H H H H H H H H H H -0.706208 0.948403 -0.195119 -0.243055 -0.207611 -0.220567 -0.205938 -0.227163 -0.196703 -0.232641 -0.208154 -0.220637 -0.205167 -0.237123 0.223130 0.226918 0.227892 0.229368 0.272965 0.219556 0.226575 0.227212 0.228393 0.275674 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12397.2105 -1600.3408 -1435.5112 -1435.5080 -1435.4671 -529.1740 -285.1980 -285.1775 -284.8716 -284.8396 -284.6967 -284.6700 -284.6553 -284.6328 -284.6257 -284.6167 -284.6012 -284.5855 -223.1249 -165.6389 -165.6366 -165.4824 -63.7684 -63.7604 -63.6370 -63.5953 -63.5571 -28.9947 -26.5087 -26.4339 -23.7229 -23.2254 -23.1879 -23.1315 -20.6869 -19.0399 -18.9269 -18.7154 -17.9580 -16.4091 -16.0385 -14.5506 -14.4145 -14.3771 -14.2507 -13.5576 -13.5031 -13.3990 -13.1032 -12.1488 -11.8585 -11.5132 -11.2427 -11.1491 -11.1253 -10.8684 -8.8212 -8.5547 -8.4185 -8.2821 -8.1357 -7.5899 -0.3807 -0.0397 0.0749 0.3433 1.2620 1.8791 2.8157 4.1480 4.2221 4.7525 4.8034 5.3578 5.4572 5.5555 5.7996 6.0291 6.6618 6.8218 6.9173 7.3638 8.3567 8.5119 8.5517 8.5617 8.7382 9.0412 9.6184 10.8865 11.4660 12.3053 12.5697 12.7602 13.1593 13.8614 14.2410 14.6324 14.8563 15.0131 15.1467 15.6572 15.9343 16.3047 16.5614 16.5850 16.6729 16.7161 16.8091 16.8484 16.9429 16.9711 17.1239 17.5579 18.2740 18.4022 18.6291 18.7068 19.1396 19.6377 20.0273 20.7377 20.9458 21.3253 22.4230 22.6140 22.8027 23.8002 24.3653 24.4362 24.9045 25.7385 25.9016 26.2757 26.5443 26.7002 27.1481 27.2003 27.5393 28.0309 28.4167 28.4636 28.5259 28.9817 29.0869 29.2417 29.4024 30.0273 30.5807 30.9321 31.3419 32.2936 32.5515 33.2546 34.5513 34.7601 34.9253 35.1318 35.7819 35.9119 36.4514 37.3286 38.0609 39.5533 39.7335 41.3951 41.4383 41.7506 41.8481 42.2182 42.2579 42.4181 43.1806 44.1888 45.0211 49.4811 49.6225 50.0618 50.1278 50.9714 51.7626 52.4645 53.5556 54.0053 55.0108 55.4969 55.6960 56.1594 56.7515 57.5998 57.9115 58.2664 59.0696 59.1137 59.6477 59.6692 59.7684 59.9566 60.0887 60.1540 60.4103 60.8616 64.2898 64.3497 64.3745 64.4446 64.5404 64.7882 68.3640 69.5567 70.1094 71.3378 71.4731 74.1430 74.1793 74.3366 74.5773 74.7026 75.0908 75.5795 75.7952 75.9829 76.0780 76.8159 77.3556 83.0603 83.4909 89.0892 93.1768 93.5425 93.6553 94.0623 97.1527 97.6759 360.0916 360.3323 370.3646 371.2549 371.3769 372.2395 383.3888 384.1827 384.5117 384.9927 395.4840 396.1108 697.5585 239.08779999999985 AuxInfo=1/0/N:6,12,5,7,11,13,4,8,10,14,3,9,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.3/rA:24nO1Se3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s9;s10;s11;s12;s9s13;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;/rC:.0242,1.9935,-2.4666;.1283,.4033,-2.1173;1.4785,.3087,-.733;1.9905,-.916,-.3328;2.968,-.9543,.6507;3.4332,.2261,1.2123;2.9252,1.4461,.7892;1.9449,1.4947,-.1913;-1.3678,.1034,-.9228;-1.6577,-1.1671,-.449;-2.7488,-1.346,.3878;-3.5448,-.2622,.732;-3.2514,1.0007,.2393;-2.1585,1.191,-.5951;1.6441,-1.8413,-.7789;3.3713,-1.9056,.9717;4.1993,.195,1.9757;3.2955,2.3661,1.2219;1.5488,2.4416,-.5367;-1.0461,-2.02,-.7203;-2.9799,-2.3327,.7667;-4.398,-.4048,1.3818;-3.876,1.8436,.5041;-1.9223,2.1715,-.9896; -2937.74289220 1196.04822217 -4133.79111437 -6449.07771688 2315.28660251 -5869.65475692 2931.91186472 2.00198881 61.999942562871 61.999942562871 123.999885125742 -89.659489189861 -6.073129420155 -95.732618610016 -0.017242437 -0.017243200 -0.017242516 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12397.2126 -1600.3429 -1435.5133 -1435.5101 -1435.4692 -529.1730 -285.1976 -285.1784 -284.8709 -284.8408 -284.6958 -284.6708 -284.6553 -284.6314 -284.6275 -284.6155 -284.6020 -284.5862 -223.1266 -165.6407 -165.6384 -165.4841 -63.7702 -63.7620 -63.6386 -63.5971 -63.5588 -28.9870 -26.5088 -26.4348 -23.7246 -23.2247 -23.1887 -23.1323 -20.6899 -19.0393 -18.9263 -18.7168 -17.9597 -16.4093 -16.0390 -14.5509 -14.4135 -14.3777 -14.2512 -13.5556 -13.5024 -13.4002 -13.1038 -12.1498 -11.8583 -11.5136 -11.2405 -11.1495 -11.1248 -10.8665 -8.8203 -8.5531 -8.4188 -8.2824 -8.1366 -7.5907 -0.3828 -0.0370 0.0724 0.3451 1.2549 1.8788 2.8164 4.1478 4.2189 4.7513 4.8028 5.3579 5.4587 5.5570 5.8005 6.0277 6.6656 6.8211 6.9229 7.3640 8.3586 8.5113 8.5509 8.5619 8.7403 9.0403 9.6216 10.8825 11.4659 12.3025 12.5742 12.7535 13.1576 13.8632 14.2406 14.6301 14.8577 15.0149 15.1416 15.6581 15.9341 16.3034 16.5607 16.5842 16.6720 16.7161 16.8073 16.8473 16.9442 16.9714 17.1238 17.5581 18.2710 18.4016 18.6302 18.7093 19.1386 19.6380 20.0173 20.7407 20.9499 21.3350 22.4288 22.6162 22.7969 23.8109 24.3679 24.4300 24.9066 25.7392 25.9003 26.2785 26.5468 26.6989 27.1481 27.2060 27.5374 28.0527 28.4182 28.4631 28.5253 28.9841 29.0844 29.2385 29.4056 30.0299 30.5767 30.9293 31.3438 32.2883 32.5582 33.2550 34.5545 34.7590 34.9265 35.1242 35.7827 35.9134 36.4502 37.3494 38.0514 39.5543 39.7335 41.3998 41.4408 41.7514 41.8485 42.2194 42.2570 42.4163 43.1821 44.1931 45.0160 49.4792 49.6214 50.0626 50.1259 50.9721 51.7657 52.4652 53.5604 54.0016 55.0115 55.4899 55.7005 56.1613 56.7489 57.6006 57.9111 58.2646 59.0709 59.1139 59.6496 59.6687 59.7664 59.9556 60.0896 60.1527 60.4121 60.8628 64.2982 64.3482 64.3758 64.4382 64.5406 64.7916 68.3572 69.5534 70.1108 71.3394 71.4709 74.1452 74.1791 74.3434 74.5852 74.7089 75.0986 75.5700 75.7858 75.9788 76.0728 76.8134 77.3604 83.0610 83.4935 89.0890 93.1856 93.5412 93.6581 94.0677 97.1510 97.6556 360.0914 360.3319 370.3653 371.2539 371.3774 372.2437 383.3831 384.1880 384.5156 384.9937 395.4836 396.1147 697.5489 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O Se C C C C C C C C C C C C H H H H H H H H H H -0.706227 0.948548 -0.194938 -0.242954 -0.207399 -0.220835 -0.205690 -0.227771 -0.196478 -0.232955 -0.207945 -0.220873 -0.204951 -0.237188 0.222994 0.226884 0.227878 0.229397 0.273093 0.219554 0.226564 0.227233 0.228445 0.275612 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O Se C C C C C C C C C C C C H H H H H H H H H H -0.596647 0.784853 -0.171319 -0.138296 -0.129378 -0.124907 -0.125116 -0.120656 -0.170764 -0.135425 -0.129265 -0.125668 -0.125740 -0.124401 0.136433 0.139549 0.139688 0.140732 0.160009 0.136219 0.139381 0.139458 0.140426 0.160834 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O Se C C C C C C C C C C C C H H H H H H H H H H 8.7062 33.0515 6.1949 6.2430 6.2074 6.2208 6.2057 6.2278 6.1965 6.2330 6.2079 6.2209 6.2050 6.2372 0.7770 0.7731 0.7721 0.7706 0.7269 0.7804 0.7734 0.7728 0.7716 0.7244 8.0000 34.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.7062 0.9485 -0.1949 -0.2430 -0.2074 -0.2208 -0.2057 -0.2278 -0.1965 -0.2330 -0.2079 -0.2209 -0.2050 -0.2372 0.2230 0.2269 0.2279 0.2294 0.2731 0.2196 0.2266 0.2272 0.2284 0.2756 1.8077 3.3831 3.7277 3.7931 3.8316 3.8117 3.8043 3.7929 3.7319 3.7891 3.8329 3.8118 3.8039 3.7944 0.9143 0.9089 0.9088 0.9082 0.9077 0.9164 0.9090 0.9090 0.9085 0.9077 1.8077 3.3831 3.7277 3.7931 3.8316 3.8117 3.8043 3.7929 3.7319 3.7891 3.8329 3.8118 3.8039 3.7944 0.9143 0.9089 0.9088 0.9082 0.9077 0.9164 0.9090 0.9090 0.9085 0.9077 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5516 0.8942 0.8948 1.3636 1.3895 1.4409 0.9178 1.4239 0.9169 1.4218 0.9175 1.4185 0.9177 0.8848 1.3584 1.3967 1.4461 0.9181 1.4196 0.9170 1.4265 0.9176 1.4126 0.9180 0.8822 0 1 1 2 1 8 2 3 2 7 3 4 3 14 4 5 4 15 5 6 5 16 6 7 6 17 7 18 8 9 8 13 9 10 9 19 10 11 10 20 11 12 11 21 12 13 12 22 13 23 -0.017243451 -2937.722986204111 -1.43528 1.46532 0.03004 -3.35957 2.18317 -1.17639 24.61584 -23.43664 1.17920 1.66593 4.23446