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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8746,.0873,-.2691;-3.2371,-.1795,-.4131;-1.649,1.4457,-.6258;-1.4841,-.0758,1.0786;-1.0725,-.8113,-1.0861;-1.5152,-.9817,-1.9183;.6807,-.7152,-1.243;-.0335,1.5698,1.8536;.5595,-1.2111,1.5673;3.4978,-2.7877,-.422;3.1254,-2.6591,.4534;1.2151,2.2001,-.7978;1.2538,2.1682,.1767;3.0475,-2.1102,-.9386;.2708,2.1014,-.9708;.9116,1.7152,1.9689;1.266,.8061,1.9582;1.6411,-.5301,-1.1629;1.6777,.448,-1.1504;1.4999,-1.0048,1.5255;1.6383,-.8325,.5666; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.5131615598 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 2.235e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.023 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8746,.0873,-.2691;-3.2371,-.1795,-.4131;-1.649,1.4457,-.6258;-1.4841,-.0758,1.0786;-1.0725,-.8113,-1.0861;-1.5152,-.9817,-1.9183;.6807,-.7152,-1.243;-.0335,1.5698,1.8536;.5595,-1.2111,1.5673;3.4978,-2.7877,-.422;3.1254,-2.6591,.4534;1.2151,2.2001,-.7978;1.2538,2.1682,.1767;3.0475,-2.1102,-.9386;.2708,2.1014,-.9708;.9116,1.7152,1.9689;1.266,.8061,1.9582;1.6411,-.5301,-1.1629;1.6777,.448,-1.1504;1.4999,-1.0048,1.5255;1.6383,-.8325,.5666; -781.17551385 651.51316156 -1432.68867541 -2395.81108533 963.12240992 -1557.75123629 776.57572243 2.00592317 46.000018190426 46.000018190426 92.000036380853 -49.183030166527 -4.177819138038 -53.360849304565 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 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6.2492 7.5863 7.7180 8.2588 9.0717 9.7181 10.1643 11.2814 11.3653 11.4387 11.9609 12.3596 12.4769 12.9552 14.2165 16.4859 16.8747 17.9593 19.0158 25.6123 26.8531 27.1362 27.2036 27.4412 28.1588 28.9179 29.4393 29.5821 29.9955 30.4680 30.6120 30.7837 31.0671 31.3648 31.6420 32.2377 32.8126 33.4326 33.7310 34.0266 34.4222 34.8768 35.2146 35.5925 35.8137 36.4101 36.5564 36.8028 36.9817 37.5852 38.1174 38.6087 38.9876 39.2775 39.4433 39.7423 40.6000 41.0316 41.5630 42.3812 43.1333 43.2749 44.3331 44.4092 45.8326 48.8491 49.9619 50.2883 50.5379 51.1373 51.4760 51.6394 52.0467 52.1375 52.2380 52.3539 52.4748 52.5612 52.6846 52.8180 52.8243 52.9266 53.0249 53.0586 53.5179 53.7099 53.9809 54.9004 55.4242 56.1262 56.4994 57.1598 57.8615 58.2226 58.7804 60.7111 66.5509 69.4259 69.5024 69.9180 70.5861 71.5516 72.0762 72.7442 73.6124 75.3016 76.7256 76.7911 77.1319 77.4821 78.0834 79.0811 87.4086 91.4371 92.6034 93.0506 274.5468 691.2909 693.3124 695.7916 696.5547 698.2720 699.6024 893.8077 894.9113 902.3504 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.695698 -0.403196 -0.426325 -0.422814 -0.738219 0.417560 0.457343 0.432511 0.429043 -0.879652 0.406980 -0.893170 0.434295 0.430030 0.437039 -0.881150 0.436181 -0.921116 0.441737 -0.889829 0.437051 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3043 9.4032 9.4263 9.4228 8.7382 0.5824 0.5427 0.5675 0.5710 8.8797 0.5930 8.8932 0.5657 0.5700 0.5630 8.8811 0.5638 8.9211 0.5583 8.8898 0.5629 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 0.6957 -0.4032 -0.4263 -0.4228 -0.7382 0.4176 0.4573 0.4325 0.4290 -0.8797 0.4070 -0.8932 0.4343 0.4300 0.4370 -0.8811 0.4362 -0.9211 0.4417 -0.8898 0.4371 3.6702 0.9966 0.9749 0.9744 1.8749 0.8001 0.8138 0.8110 0.8120 1.5829 0.8279 1.6440 0.8358 0.8227 0.8180 1.6515 0.8336 1.6503 0.8313 1.6456 0.8414 3.6702 0.9966 0.9749 0.9744 1.8749 0.8001 0.8138 0.8110 0.8120 1.5829 0.8279 1.6440 0.8358 0.8227 0.8180 1.6515 0.8336 1.6503 0.8313 1.6456 0.8414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9606 0.8659 0.8715 0.9075 0.7907 0.1367 0.6709 0.7727 0.7797 0.8022 0.7622 0.7035 0.7475 0.1448 0.1345 0.7021 0.1330 0.6865 0.1697 0.6606 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 11 12 11 14 11 18 12 15 15 16 16 19 17 18 17 20 19 20 -0.008103887 -781.109718369581 18.90549 -19.72753 -0.82203 -2.61933 2.66914 0.04981 0.55437 -0.81104 -0.25667 0.86261 2.19259 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8746,.0877,-.2688;-3.237,-.1776,-.4139;-1.6471,1.4462,-.6243;-1.485,-.0753,1.0791;-1.0729,-.8124,-1.0847;-1.515,-.9829,-1.9168;.6802,-.714,-1.243;-.034,1.5677,1.8519;.5616,-1.2174,1.5652;3.4929,-2.7918,-.4225;3.1269,-2.6576,.4545;1.2161,2.1989,-.7976;1.2517,2.1713,.1772;3.0503,-2.1071,-.9367;.2721,2.1005,-.9724;.9101,1.7148,1.9693;1.2666,.8068,1.9574;1.6404,-.5291,-1.1619;1.6768,.449,-1.1534;1.4996,-1.0039,1.5253;1.6396,-.8313,.5671; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.6090853907 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 2.235e-02 Time for diagonalization 0.011 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 0.026 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8746,.0877,-.2688;-3.237,-.1776,-.4139;-1.6471,1.4462,-.6243;-1.485,-.0753,1.0791;-1.0729,-.8124,-1.0847;-1.515,-.9829,-1.9168;.6802,-.714,-1.243;-.034,1.5677,1.8519;.5616,-1.2174,1.5652;3.4929,-2.7918,-.4225;3.1269,-2.6576,.4545;1.2161,2.1989,-.7976;1.2517,2.1713,.1772;3.0503,-2.1071,-.9367;.2721,2.1005,-.9724;.9101,1.7148,1.9693;1.2666,.8068,1.9574;1.6404,-.5291,-1.1619;1.6768,.449,-1.1534;1.4996,-1.0039,1.5253;1.6396,-.8313,.5671; -781.17551759 651.60908539 -1432.78460298 -2396.00928682 963.22468384 -1557.75637958 776.58086199 2.00591652 46.000019212838 46.000019212838 92.000038425676 -49.183801214150 -4.177900821899 -53.361702036050 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 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894.9180 902.3559 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.695555 -0.402936 -0.426513 -0.422725 -0.738302 0.417518 0.457340 0.432692 0.429183 -0.879603 0.406946 -0.893182 0.434305 0.429969 0.437032 -0.881502 0.436372 -0.921306 0.441855 -0.889964 0.437268 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3044 9.4029 9.4265 9.4227 8.7383 0.5825 0.5427 0.5673 0.5708 8.8796 0.5931 8.8932 0.5657 0.5700 0.5630 8.8815 0.5636 8.9213 0.5581 8.8900 0.5627 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 0.6956 -0.4029 -0.4265 -0.4227 -0.7383 0.4175 0.4573 0.4327 0.4292 -0.8796 0.4069 -0.8932 0.4343 0.4300 0.4370 -0.8815 0.4364 -0.9213 0.4419 -0.8900 0.4373 3.6704 0.9970 0.9746 0.9744 1.8748 0.8001 0.8138 0.8109 0.8118 1.5830 0.8280 1.6441 0.8358 0.8227 0.8179 1.6512 0.8335 1.6501 0.8311 1.6455 0.8412 3.6704 0.9970 0.9746 0.9744 1.8748 0.8001 0.8138 0.8109 0.8118 1.5830 0.8280 1.6441 0.8358 0.8227 0.8179 1.6512 0.8335 1.6501 0.8311 1.6455 0.8412 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9610 0.8656 0.8718 0.9073 0.7907 0.1367 0.6710 0.7724 0.7799 0.8021 0.7622 0.7035 0.7475 0.1448 0.1345 0.7022 0.1328 0.6864 0.1696 0.6605 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 11 12 11 14 11 18 12 15 15 16 16 19 17 18 17 20 19 20 -0.008104832 -781.109718968646 18.91281 -19.72322 -0.81040 -2.62040 2.67550 0.05510 0.54735 -0.80922 -0.26187 0.85344 2.16928 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 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8746,.0877,-.2688;-3.237,-.1776,-.4139;-1.6471,1.4462,-.6243;-1.485,-.0753,1.0791;-1.0729,-.8124,-1.0847;-1.515,-.9829,-1.9168;.6802,-.714,-1.243;-.034,1.5677,1.8519;.5616,-1.2174,1.5652;3.4929,-2.7918,-.4225;3.1269,-2.6576,.4545;1.2161,2.1989,-.7976;1.2517,2.1713,.1772;3.0503,-2.1071,-.9367;.2721,2.1005,-.9724;.9101,1.7148,1.9693;1.2666,.8068,1.9574;1.6404,-.5291,-1.1619;1.6768,.449,-1.1534;1.4996,-1.0039,1.5253;1.6396,-.8313,.5671; 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 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.6090853907 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 2.235e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.023 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.8746,.0877,-.2688;-3.237,-.1776,-.4139;-1.6471,1.4462,-.6243;-1.485,-.0753,1.0791;-1.0729,-.8124,-1.0847;-1.515,-.9829,-1.9168;.6802,-.714,-1.243;-.034,1.5677,1.8519;.5616,-1.2174,1.5652;3.4929,-2.7918,-.4225;3.1269,-2.6576,.4545;1.2161,2.1989,-.7976;1.2517,2.1713,.1772;3.0503,-2.1071,-.9367;.2721,2.1005,-.9724;.9101,1.7148,1.9693;1.2666,.8068,1.9574;1.6404,-.5291,-1.1619;1.6768,.449,-1.1534;1.4996,-1.0039,1.5253;1.6396,-.8313,.5671; -781.17552176 651.60908539 -1432.78460715 -2396.00952514 963.22491798 -1557.75664866 776.58112689 2.00591618 46.000019212587 46.000019212587 92.000038425174 -49.183808949203 -4.177901100579 -53.361710049782 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 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894.9179 902.3560 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.695555 -0.402939 -0.426516 -0.422718 -0.738304 0.417519 0.457340 0.432698 0.429193 -0.879599 0.406945 -0.893180 0.434305 0.429968 0.437032 -0.881514 0.436378 -0.921306 0.441855 -0.889987 0.437276 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3044 9.4029 9.4265 9.4227 8.7383 0.5825 0.5427 0.5673 0.5708 8.8796 0.5931 8.8932 0.5657 0.5700 0.5630 8.8815 0.5636 8.9213 0.5581 8.8900 0.5627 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 0.6956 -0.4029 -0.4265 -0.4227 -0.7383 0.4175 0.4573 0.4327 0.4292 -0.8796 0.4069 -0.8932 0.4343 0.4300 0.4370 -0.8815 0.4364 -0.9213 0.4419 -0.8900 0.4373 3.6704 0.9970 0.9746 0.9744 1.8748 0.8001 0.8138 0.8109 0.8118 1.5830 0.8280 1.6441 0.8358 0.8227 0.8179 1.6512 0.8335 1.6501 0.8311 1.6455 0.8412 3.6704 0.9970 0.9746 0.9744 1.8748 0.8001 0.8138 0.8109 0.8118 1.5830 0.8280 1.6441 0.8358 0.8227 0.8179 1.6512 0.8335 1.6501 0.8311 1.6455 0.8412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9610 0.8656 0.8718 0.9073 0.7907 0.1367 0.6710 0.7724 0.7799 0.8021 0.7622 0.7035 0.7475 0.1448 0.1345 0.7022 0.1328 0.6864 0.1696 0.6604 0 1 0 2 0 3 0 4 4 5 4 6 6 17 7 15 8 19 9 10 9 13 11 12 11 14 11 18 12 15 15 16 16 19 17 18 17 20 19 20 -0.008104832 -781.109723143141 18.91281 -19.72323 -0.81042 -2.62040 2.67550 0.05510 0.54735 -0.80925 -0.26190 0.85346 2.16933