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 19 O Se N C C C C N C C C C H H H H H H H H 1 2 3 4 4 4 4 3 4 4 4 4 5 5 5 5 5 5 5 5 219.05839999999995 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,3,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.3/rA:20nO1Se3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:.0466,-2.4045,-1.3763;-.0254,-1.9086,.1405;1.3788,-.7289,.2667;1.9485,-.0371,-.7733;2.9002,.7846,-.2466;2.9091,.5919,1.1625;1.9614,-.343,1.4522;-1.3979,-.6825,.1209;-1.8657,-.0045,-.9777;-2.8346,.853,-.5481;-2.9603,.6972,.8596;-2.0638,-.253,1.246;1.6423,-.2019,-1.7925;3.5329,1.4506,-.8102;3.5493,1.0802,1.8786;1.6631,-.7684,2.397;-1.4854,-.2038,-1.9652;-3.4045,1.519,-1.1754;-3.6418,1.22,1.5105;-1.8527,-.6599,2.222; 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 685 RIJ-ON(X) (HFX calculated with O(N)) on functions 685 RIJ-COSX (HFX calculated with COS-X)) on IntName C8H8N2OSe_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 213 ENuc 1051.0137348248 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 9.056e-04 Time for diagonalization 0.006 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 0.012 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 685 RIJ-ON(X) (HFX calculated with O(N)) on functions 685 RIJ-COSX (HFX calculated with COS-X)) on IntName C8H8N2OSe_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 213 ENuc 1051.0587003016 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 9.057e-04 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.013 sec 8 34 7 6 6 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 219.05839999999995 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,3,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.3/rA:20nO1Se3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:.0466,-2.4045,-1.3763;-.0254,-1.9086,.1405;1.3788,-.7289,.2667;1.9485,-.0371,-.7733;2.9002,.7846,-.2466;2.9091,.5919,1.1625;1.9614,-.343,1.4522;-1.3979,-.6825,.1209;-1.8657,-.0045,-.9777;-2.8346,.853,-.5481;-2.9603,.6972,.8596;-2.0638,-.253,1.246;1.6424,-.2019,-1.7925;3.5329,1.4506,-.8102;3.5493,1.0802,1.8786;1.6631,-.7684,2.397;-1.4854,-.2038,-1.9652;-3.4045,1.519,-1.1754;-3.6418,1.22,1.5105;-1.8527,-.6599,2.222; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 16 219.05839999999995 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,3,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.3/rA:20nO1Se3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:.0466,-2.4048,-1.3762;-.0254,-1.9092,.1407;1.379,-.7295,.2667;1.9485,-.0388,-.7742;2.8996,.7841,-.248;2.9082,.5929,1.1613;1.9598,-.3411,1.452;-1.398,-.683,.1218;-1.8634,-.003,-.9766;-2.832,.855,-.5469;-2.9615,.6953,.86;-2.0648,-.2546,1.2468;1.6429,-.2051,-1.7933;3.5328,1.4493,-.812;3.5484,1.0822,1.8769;1.661,-.7651,2.3973;-1.4814,-.2007,-1.9638;-3.4003,1.5227,-1.1738;-3.6446,1.2168,1.5103;-1.8554,-.6632,2.2224; -2893.662343657650 -2893.662344851191 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Se N C C C C N C C C C H H H H H H H H -0.530857 0.938222 -0.166573 -0.109121 -0.181802 -0.182224 -0.127103 -0.166757 -0.109742 -0.182356 -0.182277 -0.126982 0.148806 0.139955 0.139443 0.135664 0.148864 0.139879 0.139410 0.135551 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Se N C C C C N C C C C H H H H H H H H 8.6515 32.7717 7.6186 6.0072 6.2977 6.2977 6.0185 7.6191 6.0088 6.2979 6.2974 6.0178 0.7313 0.7800 0.7800 0.7567 0.7311 0.7800 0.7800 0.7571 8.0000 34.0000 7.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6515 1.2283 -0.6186 -0.0072 -0.2977 -0.2977 -0.0185 -0.6191 -0.0088 -0.2979 -0.2974 -0.0178 0.2687 0.2200 0.2200 0.2433 0.2689 0.2200 0.2200 0.2429 1.9032 3.4619 3.2017 3.6620 3.8771 3.8802 3.6546 3.2015 3.6623 3.8767 3.8809 3.6546 0.8973 0.9206 0.9209 0.9022 0.8972 0.9206 0.9208 0.9024 1.9032 3.4619 3.2017 3.6620 3.8771 3.8802 3.6546 3.2015 3.6623 3.8767 3.8809 3.6546 0.8973 0.9206 0.9209 0.9022 0.8972 0.9206 0.9208 0.9024 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.7020 0.8091 0.8074 1.0893 1.0953 1.5788 0.8953 1.3345 0.9257 1.5825 0.9255 0.9046 1.0900 1.0954 1.5777 0.8954 1.3352 0.9256 1.5824 0.9254 0.9047 0 1 1 2 1 7 2 3 2 6 3 4 3 12 4 5 4 13 5 6 5 14 6 15 7 8 7 11 8 9 8 16 9 10 9 17 10 11 10 18 11 19 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Se N C C C C N C C C C H H H H H H H H -0.651490 1.228338 -0.618575 -0.007180 -0.297680 -0.297727 -0.018541 -0.619078 -0.008842 -0.297948 -0.297398 -0.017778 0.268661 0.220019 0.220042 0.243318 0.268946 0.220012 0.219972 0.242929 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12399.1656 -1602.2157 -1437.3954 -1437.3897 -1437.3230 -530.5216 -400.2795 -400.2766 -285.1855 -285.1758 -285.0417 -285.0389 -284.1033 -284.0959 -284.0569 -284.0498 -225.0108 -167.5479 -167.5148 -167.3256 -65.6896 -65.6616 -65.4966 -65.4693 -65.4139 -31.2777 -29.7980 -29.5513 -24.6326 -23.6777 -22.5490 -22.4614 -20.9200 -17.9578 -17.8336 -17.7848 -17.2194 -17.0742 -15.9035 -14.1397 -13.8372 -13.7184 -13.5060 -12.9256 -12.8692 -12.8457 -12.5593 -12.1242 -12.0785 -11.9567 -10.1860 -9.3528 -8.5560 -8.0869 -7.4382 -7.2402 -0.1268 -0.1112 1.2753 1.8444 2.1004 2.6215 2.9560 4.4023 4.8378 5.1903 5.4235 5.8279 5.8918 6.0602 6.0754 6.4243 6.6092 7.0252 7.1737 8.7180 9.4339 9.4818 9.6454 10.3111 11.6061 12.2058 12.2593 12.5784 13.2037 14.4083 14.9518 14.9626 15.1192 15.4808 15.6437 16.1331 16.3416 16.4978 16.8621 16.9186 17.1648 17.2301 17.8865 18.0642 18.3050 18.4826 18.5728 19.2895 20.3615 20.6487 21.5964 22.1666 22.4340 23.0228 23.0457 23.4854 24.4184 24.6624 24.9333 25.3149 25.4156 25.8763 25.9061 27.3460 27.5021 27.9154 27.9387 28.1076 28.4695 29.0168 29.8249 30.3284 30.6637 31.1074 31.1239 32.0400 32.6405 35.3268 36.8984 37.0066 37.9273 38.1856 38.4326 38.8858 39.0044 39.3751 39.3934 40.1076 40.8732 43.2757 43.3100 43.6223 43.9538 44.0732 46.5505 50.2951 51.2471 51.4707 51.8193 52.0579 52.6549 53.9306 55.5819 55.5889 55.9314 56.6089 56.9471 57.2242 57.6783 58.1772 58.6109 58.7590 61.2993 61.3352 62.6477 62.7612 63.1918 63.3320 63.4792 63.7753 64.5460 64.8303 65.0278 65.5686 67.4192 70.5307 71.2533 71.4651 71.7829 73.0439 73.1000 74.6765 74.8932 76.4364 77.2351 81.5489 81.7708 82.0452 82.2924 84.6076 84.6274 88.8307 91.1397 91.1877 94.3728 95.9997 364.1473 364.3756 372.5040 372.7620 381.0956 381.3196 389.8437 389.9005 524.4964 525.1740 695.7635 219.05839999999995 AuxInfo=1/0/N:5,6,10,11,4,7,9,12,3,8,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.3/rA:20nO1Se3NC3C3C3C3NC3C3C3C3HHHHHHHH/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;s9;s10;s8s11;s4;s5;s6;s7;s9;s10;s11;s12;/rC:.0466,-2.4047,-1.3769;-.0255,-1.9099,.1404;1.3793,-.7303,.2663;1.9495,-.0417,-.7755;2.8994,.7831,-.2496;2.9059,.5953,1.1601;1.958,-.339,1.4517;-1.3981,-.6837,.1227;-1.8607,-.0008,-.9752;-2.8297,.8567,-.5453;-2.9614,.6945,.8611;-2.0666,-.2576,1.2474;1.6453,-.2105,-1.7946;3.5333,1.4473,-.814;3.5448,1.0868,1.8753;1.6583,-.7613,2.3974;-1.4769,-.1964,-1.9621;-3.3967,1.5261,-1.1715;-3.6452,1.2153,1.5112;-1.8596,-.6689,2.2224; -2893.68488879 1051.01373482 -3944.69862361 -6100.46638477 2155.76776115 -5782.00658580 2888.32169701 2.00185685 56.000064766397 56.000064766397 112.000129532794 -85.122869325515 -5.588386677094 -90.711256002610 -0.013051931 -0.013053992 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -12399.1649 -1602.2151 -1437.3947 -1437.3890 -1437.3224 -530.5226 -400.2798 -400.2780 -285.1848 -285.1773 -285.0415 -285.0396 -284.1025 -284.0963 -284.0561 -284.0505 -225.0100 -167.5471 -167.5139 -167.3249 -65.6887 -65.6607 -65.4957 -65.4685 -65.4132 -31.2763 -29.7982 -29.5509 -24.6303 -23.6758 -22.5496 -22.4620 -20.9191 -17.9567 -17.8328 -17.7839 -17.2203 -17.0745 -15.9030 -14.1399 -13.8335 -13.7207 -13.5091 -12.9229 -12.8680 -12.8481 -12.5582 -12.1243 -12.0785 -11.9554 -10.1850 -9.3513 -8.5565 -8.0859 -7.4385 -7.2389 -0.1283 -0.1114 1.2741 1.8439 2.0983 2.6206 2.9561 4.4024 4.8385 5.1897 5.4223 5.8271 5.8907 6.0615 6.0757 6.4259 6.6089 7.0249 7.1748 8.7186 9.4364 9.4799 9.6428 10.3104 11.6101 12.2058 12.2551 12.5778 13.2078 14.4067 14.9524 14.9604 15.1159 15.4804 15.6439 16.1353 16.3382 16.4998 16.8636 16.9147 17.1611 17.2287 17.8851 18.0645 18.3060 18.4835 18.5701 19.2920 20.3617 20.6490 21.6021 22.1632 22.4356 23.0303 23.0411 23.4764 24.4169 24.6638 24.9331 25.3180 25.4164 25.8802 25.9081 27.3468 27.5008 27.9184 27.9378 28.1074 28.4656 29.0160 29.8215 30.3293 30.6655 31.1091 31.1243 32.0435 32.6368 35.3277 36.8891 36.9748 37.9233 38.1876 38.4519 38.8836 39.0103 39.3775 39.3947 40.1065 40.8843 43.2715 43.3045 43.6206 43.9481 44.0829 46.5559 50.2923 51.2516 51.4716 51.8235 52.0590 52.6608 53.9266 55.5912 55.5939 55.9295 56.6087 56.9409 57.2269 57.6686 58.1715 58.6029 58.7543 61.3090 61.3426 62.6386 62.7522 63.1959 63.3287 63.4751 63.7806 64.5462 64.8318 65.0292 65.5653 67.4151 70.5340 71.2517 71.4629 71.7845 73.0442 73.1018 74.6703 74.8866 76.4378 77.2341 81.5454 81.7749 82.0433 82.2933 84.6028 84.6220 88.8289 91.1457 91.1833 94.3731 95.9911 364.1471 364.3750 372.5044 372.7644 381.0873 381.3137 389.8384 389.8977 524.4975 525.1768 695.7594 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Se N C C C C N C C C C H H H H H H H H -0.651509 1.228182 -0.618352 -0.007663 -0.297631 -0.297756 -0.018506 -0.618966 -0.008764 -0.297834 -0.297469 -0.017872 0.268890 0.219972 0.220032 0.243350 0.268934 0.219983 0.219979 0.243001 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Se N C C C C N C C C C H H H H H H H H -0.530881 0.938142 -0.166426 -0.109320 -0.181839 -0.182198 -0.127140 -0.166649 -0.109749 -0.182263 -0.182304 -0.127044 0.148886 0.139924 0.139413 0.135706 0.148879 0.139863 0.139396 0.135604 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O Se N C C C C N C C C C H H H H H H H H 8.6515 32.7718 7.6184 6.0077 6.2976 6.2978 6.0185 7.6190 6.0088 6.2978 6.2975 6.0179 0.7311 0.7800 0.7800 0.7567 0.7311 0.7800 0.7800 0.7570 8.0000 34.0000 7.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6515 1.2282 -0.6184 -0.0077 -0.2976 -0.2978 -0.0185 -0.6190 -0.0088 -0.2978 -0.2975 -0.0179 0.2689 0.2200 0.2200 0.2433 0.2689 0.2200 0.2200 0.2430 1.9031 3.4615 3.2020 3.6620 3.8770 3.8802 3.6545 3.2017 3.6622 3.8768 3.8808 3.6545 0.8973 0.9207 0.9209 0.9022 0.8972 0.9206 0.9208 0.9023 1.9031 3.4615 3.2020 3.6620 3.8770 3.8802 3.6545 3.2017 3.6622 3.8768 3.8808 3.6545 0.8973 0.9207 0.9209 0.9022 0.8972 0.9206 0.9208 0.9023 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.7016 0.8091 0.8074 1.0894 1.0955 1.5783 0.8952 1.3349 0.9257 1.5820 0.9255 0.9046 1.0899 1.0955 1.5776 0.8954 1.3355 0.9257 1.5820 0.9254 0.9047 0 1 1 2 1 7 2 3 2 6 3 4 3 12 4 5 4 13 5 6 5 14 6 15 7 8 7 11 8 9 8 16 9 10 9 17 10 11 10 18 11 19 -0.013055585 -2893.662347691480 0.24616 -0.29017 -0.04400 20.66924 -20.49909 0.17015 0.93950 0.00481 0.94431 0.96053 2.44146