Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 14s10p6d 8s4p1d 8s4p1d 4s 4s2p1d 5s4p3d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N Se F F N C C C C C C H H H H H H H H 1 2 3 3 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 217.0344063999999 AuxInfo=1/0/N:9,8,10,7,11,6,3,4,1,5,2/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19nNSeFFNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s6s10;s1;s1;s5;s7;s8;s9;s10;s11;/rC:3.6026,-.9842,-.4645;2.451,.3,.0323;3.0873,1.2358,-1.4032;1.7745,-.9072,1.1886;.9326,.0895,-.9882;-.3407,.1517,-.3659;-.9235,-.9994,.1524;-2.1887,-.9414,.7134;-2.8879,.2568,.7552;-2.3123,1.4043,.2324;-1.0407,1.3541,-.316;3.2753,-1.9138,-.2361;3.8998,-.8966,-1.4273;1.0102,.7362,-1.765;-.3914,-1.9378,.0965;-2.6354,-1.8422,1.113;-3.8776,.2941,1.1902;-2.8477,2.3441,.26;-.5875,2.256,-.7116; 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 636 RIJ-ON(X) (HFX calculated with O(N)) on functions 636 RIJ-COSX (HFX calculated with COS-X)) on IntName C6F2H8N2Se_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 110 Dim 198 ENuc 1005.2641496626 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 4.508e-04 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.009 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 636 RIJ-ON(X) (HFX calculated with O(N)) on functions 636 RIJ-COSX (HFX calculated with COS-X)) on IntName C6F2H8N2Se_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 110 Dim 198 ENuc 1005.4490556015 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 4.505e-04 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.009 sec 7 34 9 9 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 217.0344063999999 AuxInfo=1/0/N:9,8,10,7,11,6,3,4,1,5,2/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19nNSeFFNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s6s10;s1;s1;s5;s7;s8;s9;s10;s11;/rC:3.6026,-.9842,-.4645;2.451,.3,.0323;3.0873,1.2358,-1.4032;1.7745,-.9072,1.1886;.9326,.0895,-.9882;-.3407,.1517,-.3659;-.9235,-.9994,.1524;-2.1887,-.9414,.7134;-2.8879,.2568,.7552;-2.3123,1.4043,.2324;-1.0407,1.3541,-.316;3.2753,-1.9138,-.2361;3.8998,-.8966,-1.4273;1.0102,.7362,-1.765;-.3914,-1.9378,.0965;-2.6354,-1.8422,1.113;-3.8776,.2941,1.1902;-2.8477,2.3441,.26;-.5875,2.256,-.7116; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 217.0344063999999 AuxInfo=1/0/N:9,8,10,7,11,6,3,4,1,5,2/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19nNSeFFNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s6s10;s1;s1;s5;s7;s8;s9;s10;s11;/rC:3.5944,-.9893,-.4613;2.4488,.3003,.0341;3.0957,1.2336,-1.3982;1.7624,-.9025,1.1897;.9331,.0935,-.9919;-.3405,.1548,-.3714;-.9191,-.9974,.1487;-2.1822,-.9422,.7142;-2.8842,.2543,.7573;-2.3131,1.4031,.232;-1.0427,1.3559,-.3197;3.259,-1.9176,-.2398;3.8986,-.8995,-1.4217;1.013,.74,-1.7685;-.3832,-1.9335,.0942;-2.625,-1.8435,1.1169;-3.8725,.2894,1.1954;-2.8504,2.3417,.2614;-.5921,2.2589,-.7154; 217.0344063999999 AuxInfo=1/0/N:9,8,10,7,11,6,3,4,1,5,2/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19nNSeFFNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s6s10;s1;s1;s5;s7;s8;s9;s10;s11;/rC:3.5973,-.9857,-.4679;2.448,.2947,.041;3.0923,1.2439,-1.3819;1.7695,-.9201,1.1888;.9331,.0869,-.9873;-.3412,.1528,-.3691;-.9215,-.9973,.1536;-2.1848,-.9395,.718;-2.886,.2575,.7562;-2.3139,1.4043,.2274;-1.0427,1.3546,-.3226;3.2646,-1.9174,-.2568;3.9011,-.8848,-1.4272;1.0155,.7289,-1.7673;-.3855,-1.9335,.1029;-2.6286,-1.8391,1.1235;-3.8749,.2946,1.1929;-2.8509,2.3431,.2528;-.5912,2.2561,-.7209; 217.0344063999999 AuxInfo=1/0/N:9,8,10,7,11,6,3,4,1,5,2/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19nNSeFFNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s6s10;s1;s1;s5;s7;s8;s9;s10;s11;/rC:3.5935,-.988,-.465;2.4498,.2996,.0372;3.0978,1.2387,-1.3908;1.7682,-.9053,1.1933;.9335,.0897,-.9894;-.3402,.1544,-.3694;-.92,-.9972,.1508;-2.1833,-.9416,.7153;-2.8849,.2552,.7567;-2.3133,1.4034,.2306;-1.0424,1.3557,-.3201;3.258,-1.9173,-.2474;3.8962,-.8943,-1.4254;1.0143,.7318,-1.7696;-.384,-1.9333,.0964;-2.627,-1.8424,1.1181;-3.8738,.2908,1.1935;-2.8509,2.3419,.2582;-.5916,2.2582,-.7168; -2941.916776591665 -2941.916798835081 -2941.916810516373 -2941.916819540358 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N Se F F N C C C C C C H H H H H H H H -0.546206 1.012814 -0.441954 -0.409526 -0.381801 -0.020675 -0.121323 -0.129737 -0.136316 -0.130873 -0.153194 0.251109 0.251208 0.258966 0.146470 0.138450 0.137589 0.138126 0.136874 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N Se F F N C C C C C C H H H H H H H H 7.8928 32.6125 9.5314 9.5061 7.8298 5.7197 6.2167 6.2249 6.2223 6.2187 6.2700 0.6270 0.6264 0.6270 0.7669 0.7772 0.7773 0.7767 0.7764 7.0000 34.0000 9.0000 9.0000 7.0000 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 -0.8928 1.3875 -0.5314 -0.5061 -0.8298 0.2803 -0.2167 -0.2249 -0.2223 -0.2187 -0.2700 0.3730 0.3736 0.3730 0.2331 0.2228 0.2227 0.2233 0.2236 2.7637 3.4604 0.7998 0.8356 2.7939 3.7151 3.8420 3.8161 3.8132 3.8269 3.8014 0.8458 0.8460 0.8465 0.9112 0.9103 0.9106 0.9107 0.9113 2.7637 3.4604 0.7998 0.8356 2.7939 3.7151 3.8420 3.8161 3.8132 3.8269 3.8014 0.8458 0.8460 0.8465 0.9112 0.9103 0.9106 0.9107 0.9113 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0499 0.8113 0.8104 0.6685 0.7035 0.9599 0.8851 0.8067 1.3987 1.3779 1.4274 0.9122 1.4178 0.9187 1.4297 0.9185 1.4246 0.9175 0.9176 0 1 0 11 0 12 1 2 1 3 1 4 4 5 4 13 5 6 5 10 6 7 6 14 7 8 7 15 8 9 8 16 9 10 9 17 10 18 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N Se F F N C C C C C C H H H H H H H H -0.892834 1.387471 -0.531397 -0.506061 -0.829808 0.280301 -0.216701 -0.224896 -0.222255 -0.218724 -0.270034 0.372977 0.373553 0.372992 0.233125 0.222805 0.222671 0.223258 0.223558 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -12398.9735 -1601.9301 -1437.1311 -1437.0796 -1437.0349 -681.5885 -681.4390 -399.1494 -398.9036 -285.5282 -284.4949 -284.4692 -284.4184 -284.3941 -284.3446 -224.6779 -167.2295 -167.1394 -166.9712 -65.3804 -65.2881 -65.1437 -65.1015 -65.0393 -34.4571 -34.0656 -28.3065 -27.1160 -25.8262 -23.0171 -22.7668 -21.0039 -18.9422 -18.4682 -16.5972 -16.2740 -15.7600 -15.2179 -14.6486 -14.5683 -13.8662 -13.7221 -13.2840 -12.2361 -12.2056 -12.0430 -11.9715 -11.6227 -11.2994 -11.1876 -10.4657 -9.3156 -9.1818 -8.1695 -7.6036 -0.0519 0.3501 1.1314 2.1379 2.4094 3.7339 4.0902 4.4671 5.1065 5.3923 5.7054 5.7459 6.5145 6.6281 7.4815 8.4654 8.7711 9.4580 9.7964 10.7508 12.3739 12.7088 13.0782 13.3336 13.9245 14.2214 14.7053 15.3300 15.5917 15.7352 16.0915 16.7712 16.8515 16.9961 17.2625 17.6440 17.7410 18.3130 18.7979 19.0866 19.5935 19.9856 21.3273 21.8916 23.6744 24.6828 25.3558 25.4313 25.7008 25.9258 26.0755 26.3913 26.6386 27.1303 27.5504 27.7625 28.3142 28.6321 29.1610 29.3756 29.7321 30.1450 31.1385 31.8015 32.3116 34.3362 34.6390 34.7067 34.8364 35.0101 35.0605 35.5711 35.6433 36.0667 36.3794 37.0422 37.2420 38.1669 39.1925 40.0863 40.5300 40.5895 41.4963 41.9756 42.2574 42.5855 43.9503 44.5774 45.2623 46.7665 47.5151 48.4636 49.7348 50.5925 50.9982 51.3923 51.6206 53.2265 54.5676 55.0231 56.2538 57.8646 58.3847 59.2585 59.3877 59.7987 60.2646 61.4272 62.3900 63.0550 63.8921 64.7033 66.2136 66.7660 68.3907 69.5012 70.3271 71.5709 72.8045 74.6467 75.0230 75.8143 76.7576 77.9389 78.8402 80.7742 85.3713 90.1412 92.3500 93.6338 94.8389 95.4091 97.9381 359.9220 371.7917 372.0680 384.7931 385.2109 396.5643 519.8272 526.7347 886.4244 893.6647 217.0344063999999 AuxInfo=1/0/N:9,8,10,7,11,6,3,4,1,5,2/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:19nNSeFFNC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s6s10;s1;s1;s5;s7;s8;s9;s10;s11;/rC:3.594,-.987,-.4649;2.4493,.2998,.037;3.096,1.2398,-1.3911;1.768,-.905,1.1935;.9334,.0884,-.9898;-.3403,.1536,-.3697;-.9205,-.9978,.1506;-2.1839,-.9417,.715;-2.8848,.2555,.7566;-2.3125,1.4035,.231;-1.0417,1.3552,-.3198;3.2596,-1.9165,-.2464;3.8963,-.8936,-1.4255;1.014,.7305,-1.77;-.3849,-1.9341,.0959;-2.6282,-1.8423,1.1177;-3.8736,.2917,1.1935;-2.8496,2.3423,.2589;-.5905,2.2576,-.7164; -2941.95588547 1005.26414966 -3947.22003513 -6085.12332785 2137.90329272 -5878.43292231 2936.47703684 2.00186579 55.000189680050 55.000189680050 110.000379360100 -86.027488324875 -5.542608446866 -91.570096771741 -0.011640430 -0.011648667 -0.011646552 -0.011647189 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -12398.9740 -1601.9305 -1437.1316 -1437.0801 -1437.0352 -681.5845 -681.4341 -399.1519 -398.9021 -285.5246 -284.4964 -284.4696 -284.4165 -284.3939 -284.3406 -224.6782 -167.2297 -167.1398 -166.9714 -65.3806 -65.2885 -65.1438 -65.1022 -65.0395 -34.4505 -34.0604 -28.3086 -27.1211 -25.8237 -23.0169 -22.7622 -21.0049 -18.9434 -18.4675 -16.5981 -16.2751 -15.7566 -15.2146 -14.6473 -14.5703 -13.8699 -13.7201 -13.2848 -12.2309 -12.2065 -12.0412 -11.9672 -11.6223 -11.3001 -11.1874 -10.4630 -9.3102 -9.1778 -8.1688 -7.6055 -0.0599 0.3517 1.1154 2.1430 2.4278 3.7354 4.0879 4.4664 5.1014 5.3921 5.7111 5.7438 6.5142 6.6285 7.4833 8.4678 8.7720 9.4604 9.7995 10.7670 12.3785 12.7063 13.0744 13.3299 13.9013 14.2218 14.6847 15.3347 15.5993 15.7359 16.0892 16.7726 16.8494 17.0034 17.2633 17.6408 17.7372 18.3230 18.8033 19.0907 19.5810 19.9885 21.3236 21.8930 23.6676 24.6977 25.3572 25.4322 25.7082 25.9304 26.0735 26.3998 26.6385 27.1440 27.5778 27.7668 28.3093 28.6332 29.1511 29.3725 29.7351 30.1571 31.1490 31.8095 32.3066 34.3395 34.6356 34.6840 34.8337 35.0151 35.0624 35.5598 35.6368 36.0631 36.3799 37.0406 37.2597 38.1724 39.1991 40.1156 40.5108 40.6192 41.4914 41.9825 42.2378 42.5957 43.8854 44.5781 45.2478 46.7663 47.5353 48.4621 49.7334 50.6108 50.9765 51.4142 51.6233 53.2308 54.5872 55.0211 56.2629 57.8924 58.3970 59.2637 59.4018 59.8003 60.2745 61.4214 62.4055 63.0450 63.8760 64.7024 66.2144 66.7644 68.3910 69.5030 70.3187 71.5654 72.8073 74.6503 75.0245 75.8217 76.7587 77.9427 78.8892 80.7624 85.3820 90.1383 92.3580 93.6545 94.8445 95.3903 97.9785 359.9295 371.7929 372.0794 384.7949 385.2175 396.5686 519.8499 526.7401 886.4241 893.7312 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N Se F F N C C C C C C H H H H H H H H -0.893077 1.388307 -0.531462 -0.505849 -0.829822 0.279012 -0.215826 -0.224916 -0.222222 -0.218789 -0.269752 0.372832 0.373587 0.372633 0.233080 0.222764 0.222652 0.223262 0.223587 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N Se F F N C C C C C C H H H H H H H H -0.546099 1.013247 -0.442168 -0.409428 -0.381881 -0.021209 -0.121117 -0.129835 -0.136167 -0.130961 -0.153059 0.251095 0.251276 0.258805 0.146406 0.138469 0.137564 0.138122 0.136941 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N Se F F N C C C C C C H H H H H H H H 7.8931 32.6117 9.5315 9.5058 7.8298 5.7210 6.2158 6.2249 6.2222 6.2188 6.2698 0.6272 0.6264 0.6274 0.7669 0.7772 0.7773 0.7767 0.7764 7.0000 34.0000 9.0000 9.0000 7.0000 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 -0.8931 1.3883 -0.5315 -0.5058 -0.8298 0.2790 -0.2158 -0.2249 -0.2222 -0.2188 -0.2698 0.3728 0.3736 0.3726 0.2331 0.2228 0.2227 0.2233 0.2236 2.7638 3.4607 0.7998 0.8361 2.7937 3.7163 3.8418 3.8161 3.8134 3.8267 3.8009 0.8458 0.8460 0.8465 0.9114 0.9104 0.9106 0.9107 0.9114 2.7638 3.4607 0.7998 0.8361 2.7937 3.7163 3.8418 3.8161 3.8134 3.8267 3.8009 0.8458 0.8460 0.8465 0.9114 0.9104 0.9106 0.9107 0.9114 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0502 0.8115 0.8103 0.6691 0.7039 0.9587 0.8862 0.8072 1.3986 1.3781 1.4275 0.9120 1.4178 0.9187 1.4298 0.9185 1.4243 0.9175 0.9177 0 1 0 11 0 12 1 2 1 3 1 4 4 5 4 13 5 6 5 10 6 7 6 14 7 8 7 15 8 9 8 16 9 10 9 17 10 18 -0.011647450 -2941.916817233257 -26.96276 26.51202 -0.45074 -3.66296 3.48166 -0.18130 -1.78486 1.38312 -0.40174 0.63042 1.60239