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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.2294,-.9665,.2733;.2401,-.4717,1.4638;.7163,-.8533,-.7304;-.7873,-2.2043,.3497;-1.429,.0054,-.1226;-1.1308,.9244,-.5108;-2.0851,-.4154,-.6885;2.0869,1.0146,-.1811;-.5435,2.1823,-.951;-.3804,2.2292,-1.8968;.349,2.1927,-.516;1.8098,1.8321,.2468;1.5637,1.5441,1.1324; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 360.8061807079 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 1.970e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec 0 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 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.2294,-.9665,.2733;.2401,-.4717,1.4638;.7163,-.8533,-.7304;-.7873,-2.2043,.3497;-1.429,.0054,-.1226;-1.1308,.9244,-.5108;-2.0851,-.4154,-.6885;2.0869,1.0146,-.1811;-.5435,2.1823,-.951;-.3804,2.2292,-1.8968;.349,2.1927,-.516;1.8098,1.8321,.2468;1.5637,1.5441,1.1324; -552.82439070 360.80618071 -913.63057141 -1486.10996002 572.47938861 -1102.36853151 549.54414081 2.00596904 30.999975238724 30.999975238724 61.999950477447 -34.193126725824 -2.842309853871 -37.035436579695 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7991 -681.7203 -681.6164 -532.3798 -531.5561 -531.3078 -192.5354 -35.8416 -34.5550 -34.5292 -32.5136 -31.5920 -31.1135 -18.5896 -17.9175 -17.3653 -16.9212 -16.1204 -15.4658 -15.2490 -14.0414 -13.4954 -13.1895 -12.7634 -12.6852 -12.2887 -12.0649 -11.7493 -11.5759 -11.3363 -10.9461 2.2704 3.2599 3.7214 5.2155 6.9096 7.0760 7.7265 7.8367 8.2250 9.3645 10.0698 13.1307 14.2473 15.0683 21.2077 21.7381 22.7229 23.8548 24.3184 24.8001 26.1664 26.6473 27.6374 28.7449 29.2419 29.7741 30.3561 30.5766 30.9246 31.5644 32.4620 33.1519 33.4548 33.7922 34.1428 34.3878 34.7826 35.2258 35.6253 36.6003 36.9098 37.2701 38.1100 38.6446 38.9491 40.5017 44.9408 45.2284 45.3281 46.3222 47.0121 47.1319 47.4667 47.7003 48.0467 48.3866 48.6745 49.0274 49.3023 50.9035 51.4894 52.4446 53.6897 56.5512 57.4175 64.4711 65.1688 66.6504 67.7164 69.0349 70.0314 71.2361 71.9143 73.6269 77.3679 79.8747 88.3455 88.7428 89.6295 269.3959 687.0386 691.6045 695.6596 890.5101 891.7295 900.1131 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.748097 -0.368398 -0.386584 -0.347844 -0.770697 0.515028 0.476775 0.453815 -0.861311 0.440037 0.474215 -0.827660 0.454529 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2519 9.3684 9.3866 9.3478 8.7707 0.4850 0.5232 0.5462 8.8613 0.5600 0.5258 8.8277 0.5455 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7481 -0.3684 -0.3866 -0.3478 -0.7707 0.5150 0.4768 0.4538 -0.8613 0.4400 0.4742 -0.8277 0.4545 3.5901 1.0439 1.0221 1.0701 1.8646 0.7525 0.7577 0.7876 1.7022 0.7887 0.7996 1.7362 0.7849 3.5901 1.0439 1.0221 1.0701 1.8646 0.7525 0.7577 0.7876 1.7022 0.7887 0.7996 1.7362 0.7849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9811 0.9532 1.0285 0.5767 0.5044 0.7475 0.2434 0.7599 0.7864 0.6285 0.1704 0.7637 0 1 0 2 0 3 0 4 4 5 4 6 5 8 7 11 8 9 8 10 10 11 11 12 -0.004301785 -552.781219443301 0.41832 -0.80080 -0.38248 11.18552 -10.08170 1.10382 -3.85228 2.61338 -1.23890 1.70282 4.32822 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.2292,-.9681,.2731;.2413,-.4743,1.4634;.7163,-.8569,-.7313;-.7899,-2.2046,.3498;-1.4279,.0052,-.1222;-1.13,.9232,-.5115;-2.0845,-.4159,-.688;2.084,1.0114,-.1776;-.5443,2.1828,-.952;-.3803,2.2333,-1.8969;.3479,2.194,-.5164;1.8105,1.8326,.2453;1.5663,1.551,1.1332; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 360.7179067200 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 1.970e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 0 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 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.2292,-.9681,.2731;.2413,-.4743,1.4634;.7163,-.8569,-.7313;-.7899,-2.2046,.3498;-1.4279,.0052,-.1222;-1.13,.9232,-.5115;-2.0845,-.4159,-.688;2.084,1.0114,-.1776;-.5443,2.1828,-.952;-.3803,2.2333,-1.8969;.3479,2.194,-.5164;1.8105,1.8326,.2453;1.5663,1.551,1.1332; -552.82434670 360.71790672 -913.54225342 -1485.93335177 572.39109835 -1102.36969390 549.54534720 2.00596675 30.999973737023 30.999973737023 61.999947474046 -34.193315512709 -2.842286268733 -37.035601781442 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7983 -681.7195 -681.6142 -532.3828 -531.5514 -531.3076 -192.5338 -35.8401 -34.5536 -34.5280 -32.5151 -31.5934 -31.1171 -18.5899 -17.9189 -17.3633 -16.9219 -16.1195 -15.4652 -15.2472 -14.0434 -13.4948 -13.1866 -12.7644 -12.6847 -12.2880 -12.0638 -11.7496 -11.5744 -11.3367 -10.9475 2.2708 3.2571 3.7227 5.2151 6.9104 7.0755 7.7236 7.8377 8.2215 9.3662 10.0693 13.1341 14.2484 15.0711 21.2086 21.7437 22.7225 23.8547 24.3250 24.8029 26.1700 26.6440 27.6434 28.7392 29.2382 29.7830 30.3527 30.5749 30.9236 31.5741 32.4659 33.1527 33.4585 33.7895 34.1298 34.3877 34.7828 35.2277 35.6291 36.6003 36.9016 37.2718 38.0993 38.6391 38.9248 40.5050 44.9460 45.2231 45.3283 46.3245 47.0144 47.1337 47.4636 47.7000 48.0462 48.3841 48.6744 49.0270 49.2960 50.9155 51.4894 52.4451 53.6954 56.5541 57.4077 64.4780 65.1668 66.6595 67.7250 69.0291 70.0342 71.2232 71.9233 73.6102 77.3673 79.8730 88.3471 88.7401 89.6298 269.3978 687.0355 691.5957 695.6548 890.5100 891.7293 900.1122 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.747999 -0.368164 -0.386720 -0.347947 -0.770491 0.515015 0.476857 0.454023 -0.861407 0.440115 0.474097 -0.827637 0.454260 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2520 9.3682 9.3867 9.3479 8.7705 0.4850 0.5231 0.5460 8.8614 0.5599 0.5259 8.8276 0.5457 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7480 -0.3682 -0.3867 -0.3479 -0.7705 0.5150 0.4769 0.4540 -0.8614 0.4401 0.4741 -0.8276 0.4543 3.5903 1.0442 1.0219 1.0699 1.8649 0.7526 0.7576 0.7875 1.7021 0.7887 0.7996 1.7361 0.7849 3.5903 1.0442 1.0219 1.0699 1.8649 0.7526 0.7576 0.7875 1.7021 0.7887 0.7996 1.7361 0.7849 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9819 0.9529 1.0283 0.5768 0.5048 0.7475 0.2431 0.7596 0.7864 0.6289 0.1700 0.7643 0 1 0 2 0 3 0 4 4 5 4 6 5 8 7 11 8 9 8 10 10 11 11 12 -0.004299115 -552.781221527390 0.41963 -0.80285 -0.38322 11.20204 -10.09158 1.11045 -3.84678 2.61406 -1.23273 1.70281 4.32821 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 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.2292,-.9681,.2731;.2413,-.4743,1.4634;.7163,-.8569,-.7313;-.7899,-2.2046,.3498;-1.4279,.0052,-.1222;-1.13,.9232,-.5115;-2.0845,-.4159,-.688;2.084,1.0114,-.1776;-.5443,2.1828,-.952;-.3803,2.2333,-1.8969;.3479,2.194,-.5164;1.8105,1.8326,.2453;1.5663,1.551,1.1332; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 360.7179067200 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 1.970e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 sec 0 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 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.2292,-.9681,.2731;.2413,-.4743,1.4634;.7163,-.8569,-.7313;-.7899,-2.2046,.3498;-1.4279,.0052,-.1222;-1.13,.9232,-.5115;-2.0845,-.4159,-.688;2.084,1.0114,-.1776;-.5443,2.1828,-.952;-.3803,2.2333,-1.8969;.3479,2.194,-.5164;1.8105,1.8326,.2453;1.5663,1.551,1.1332; -552.82434827 360.71790672 -913.54225499 -1485.93343754 572.39118255 -1102.36978005 549.54543178 2.00596660 30.999973737455 30.999973737455 61.999947474910 -34.193318385528 -2.842286461914 -37.035604847441 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7980 -681.7186 -681.6142 -532.3824 -531.5527 -531.3086 -192.5340 -35.8400 -34.5535 -34.5278 -32.5151 -31.5937 -31.1175 -18.5898 -17.9188 -17.3636 -16.9222 -16.1194 -15.4651 -15.2471 -14.0436 -13.4948 -13.1867 -12.7644 -12.6846 -12.2878 -12.0638 -11.7495 -11.5743 -11.3369 -10.9478 2.2708 3.2571 3.7226 5.2150 6.9104 7.0755 7.7236 7.8376 8.2215 9.3662 10.0693 13.1341 14.2483 15.0711 21.2085 21.7437 22.7225 23.8548 24.3249 24.8028 26.1697 26.6440 27.6433 28.7392 29.2381 29.7830 30.3526 30.5748 30.9235 31.5739 32.4660 33.1528 33.4585 33.7895 34.1298 34.3878 34.7828 35.2278 35.6291 36.6003 36.9017 37.2718 38.0993 38.6392 38.9248 40.5050 44.9460 45.2232 45.3283 46.3244 47.0142 47.1335 47.4633 47.6998 48.0460 48.3840 48.6745 49.0270 49.2961 50.9155 51.4894 52.4449 53.6954 56.5541 57.4077 64.4778 65.1668 66.6595 67.7248 69.0291 70.0342 71.2232 71.9231 73.6099 77.3673 79.8730 88.3471 88.7401 89.6299 269.3977 687.0347 691.5952 695.6544 890.5105 891.7295 900.1126 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.747987 -0.368155 -0.386716 -0.347947 -0.770486 0.515017 0.476855 0.454029 -0.861426 0.440126 0.474103 -0.827650 0.454263 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2520 9.3682 9.3867 9.3479 8.7705 0.4850 0.5231 0.5460 8.8614 0.5599 0.5259 8.8276 0.5457 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7480 -0.3682 -0.3867 -0.3479 -0.7705 0.5150 0.4769 0.4540 -0.8614 0.4401 0.4741 -0.8276 0.4543 3.5903 1.0442 1.0219 1.0699 1.8649 0.7525 0.7576 0.7875 1.7021 0.7886 0.7996 1.7361 0.7849 3.5903 1.0442 1.0219 1.0699 1.8649 0.7525 0.7576 0.7875 1.7021 0.7886 0.7996 1.7361 0.7849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9819 0.9529 1.0283 0.5767 0.5048 0.7475 0.2430 0.7596 0.7864 0.6289 0.1700 0.7643 0 1 0 2 0 3 0 4 4 5 4 6 5 8 7 11 8 9 8 10 10 11 11 12 -0.004299115 -552.781223093606 0.41963 -0.80283 -0.38320 11.20204 -10.09165 1.11039 -3.84678 2.61400 -1.23279 1.70281 4.32821