Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.4024,.8918,1.4798;.8854,.0806,1.389;.8782,1.5298,.9779;2.8189,.409,.5638;-3.1457,1.2927,.3417;-3.1341,.3052,.3259;-2.8368,-1.3694,.3035;-1.8662,-1.3983,.1504;-3.3888,1.5338,1.2372;-3.2341,-1.8109,-.448;3.4879,.0347,-.0518;3.8365,.7778,-.5452;-.2363,-.9669,-.1822;.5162,-1.3746,-.6669;-.3097,-.0575,-.5126;2.0321,-1.7805,-1.4011;2.373,-2.6423,-1.1555;2.6371,-1.129,-.978;-.6523,1.8524,-.3993;-.6947,2.3808,-1.1975;-1.5867,1.7446,-.0928; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 372.5346028083 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 3.352e-02 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 0.017 sec Total time needed 0.022 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.4024,.8918,1.4798;.8854,.0806,1.389;.8782,1.5298,.9779;2.8189,.409,.5638;-3.1457,1.2927,.3417;-3.1341,.3052,.3259;-2.8368,-1.3694,.3035;-1.8662,-1.3983,.1504;-3.3888,1.5338,1.2372;-3.2341,-1.8109,-.448;3.4879,.0347,-.0518;3.8365,.7778,-.5452;-.2363,-.9669,-.1822;.5162,-1.3746,-.6669;-.3097,-.0575,-.5126;2.0321,-1.7805,-1.4011;2.373,-2.6423,-1.1555;2.6371,-1.129,-.978;-.6523,1.8524,-.3993;-.6947,2.3808,-1.1975;-1.5867,1.7446,-.0928; -533.96244303 372.53460281 -906.49704583 -1478.29447657 571.79743073 -1064.74303952 530.78059650 2.00599465 35.000032608144 35.000032608144 70.000065216289 -35.080253967922 -3.123721843152 -38.203975811074 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 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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 -530.2875 -530.1346 -530.0746 -530.0555 -530.0479 -529.9327 -529.8510 -30.5473 -30.3474 -30.1690 -29.9898 -29.9463 -29.7268 -29.4569 -16.4746 -16.1865 -16.1412 -16.0229 -15.8758 -15.6568 -15.6383 -13.3364 -12.9329 -12.4657 -12.2997 -11.7704 -11.6364 -11.1725 -10.1991 -10.0301 -10.0261 -9.9435 -9.8534 -9.7846 -9.5568 2.8222 3.6173 3.9970 4.4834 4.5682 5.2167 6.3788 7.1471 8.0615 8.3694 8.6831 9.1314 9.6314 9.9371 22.3985 22.6693 23.1389 23.3772 23.8537 24.0534 24.5865 25.0293 25.2499 25.3399 25.8378 26.4257 26.6747 26.9540 27.1767 27.6426 27.9824 28.5408 28.8954 29.2665 30.5020 31.0910 31.4655 31.7698 32.0694 32.6462 33.0511 33.3008 33.3647 34.1749 34.4261 35.4470 36.1137 37.4760 39.1571 46.0274 46.6398 48.2620 48.3752 48.4222 48.5405 48.5710 48.6634 48.6986 48.7813 48.8472 48.9127 48.9938 49.0990 49.1535 49.1853 49.4133 49.5626 49.5792 49.6462 51.1795 52.0982 52.8669 53.4581 53.8102 53.9560 54.7226 55.0980 65.6861 68.5217 68.8599 69.1448 69.3329 69.3879 69.8336 73.0495 73.5718 74.3101 74.7799 75.6403 75.9467 76.2610 686.8035 687.6794 692.1055 692.9096 693.9098 695.1292 696.1013 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.860835 0.433992 0.442451 0.453919 -0.876034 0.456266 -0.868915 0.464825 0.422342 0.419161 -0.870306 0.418200 -0.923793 0.459379 0.433687 -0.873449 0.418242 0.453552 -0.886896 0.423382 0.460830 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8608 0.5660 0.5575 0.5461 8.8760 0.5437 8.8689 0.5352 0.5777 0.5808 8.8703 0.5818 8.9238 0.5406 0.5663 8.8734 0.5818 0.5464 8.8869 0.5766 0.5392 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8608 0.4340 0.4425 0.4539 -0.8760 0.4563 -0.8689 0.4648 0.4223 0.4192 -0.8703 0.4182 -0.9238 0.4594 0.4337 -0.8734 0.4182 0.4536 -0.8869 0.4234 0.4608 1.6845 0.8185 0.8128 0.8190 1.6560 0.8184 1.6659 0.8053 0.8020 0.8049 1.6566 0.8055 1.6309 0.8198 0.8285 1.6561 0.8053 0.8198 1.6525 0.8022 0.8136 1.6845 0.8185 0.8128 0.8190 1.6560 0.8184 1.6659 0.8053 0.8020 0.8049 1.6566 0.8055 1.6309 0.8198 0.8285 1.6561 0.8053 0.8198 1.6525 0.8022 0.8136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7493 0.7422 0.1566 0.6620 0.6486 0.8025 0.1728 0.1695 0.6614 0.8043 0.1428 0.8051 0.1595 0.6560 0.7110 0.1611 0.1098 0.8059 0.6587 0.8009 0.6399 0 1 0 2 0 3 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 14 18 15 16 15 17 18 19 18 20 -0.006762886 -533.912581474741 -0.30957 0.03719 -0.27238 0.36598 -0.02831 0.33767 -0.94340 0.17255 -0.77085 0.88455 2.24834 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.4031,.8932,1.4759;.8836,.084,1.3822;.8774,1.5324,.9766;2.8173,.41,.5637;-3.1454,1.2939,.3419;-3.1358,.3068,.3253;-2.8359,-1.3693,.3012;-1.8633,-1.3983,.1562;-3.3874,1.5332,1.2379;-3.2257,-1.8136,-.4533;3.4851,.034,-.0522;3.8401,.7771,-.5418;-.2344,-.9678,-.1803;.5153,-1.3752,-.6697;-.3125,-.0601,-.5138;2.0297,-1.7815,-1.4012;2.3681,-2.6423,-1.1509;2.6352,-1.1296,-.9795;-.6523,1.8499,-.3982;-.6941,2.383,-1.1932;-1.5858,1.7443,-.0884; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 372.6806141678 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 3.357e-02 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 0.005 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.4031,.8932,1.4759;.8836,.084,1.3822;.8774,1.5324,.9766;2.8173,.41,.5637;-3.1454,1.2939,.3419;-3.1358,.3068,.3253;-2.8359,-1.3693,.3012;-1.8633,-1.3983,.1562;-3.3874,1.5332,1.2379;-3.2257,-1.8136,-.4533;3.4851,.034,-.0522;3.8401,.7771,-.5418;-.2344,-.9678,-.1803;.5153,-1.3752,-.6697;-.3125,-.0601,-.5138;2.0297,-1.7815,-1.4012;2.3681,-2.6423,-1.1509;2.6352,-1.1296,-.9795;-.6523,1.8499,-.3982;-.6941,2.383,-1.1932;-1.5858,1.7443,-.0884; -533.96254655 372.68061417 -906.64316071 -1478.58869825 571.94553754 -1064.74375792 530.78121138 2.00599368 35.000036143929 35.000036143929 70.000072287859 -35.080372946939 -3.123826612227 -38.204199559166 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2854 -530.1375 -530.0791 -530.0510 -530.0404 -529.9294 -529.8483 -30.5495 -30.3449 -30.1656 -29.9895 -29.9473 -29.7243 -29.4559 -16.4769 -16.1849 -16.1375 -16.0235 -15.8741 -15.6398 -15.6341 -13.3406 -12.9368 -12.4681 -12.3020 -11.7722 -11.6351 -11.1700 -10.2015 -10.0338 -10.0249 -9.9423 -9.8523 -9.7781 -9.5511 2.8260 3.6206 3.9972 4.4853 4.5687 5.2301 6.3797 7.1596 8.0683 8.3696 8.6785 9.1416 9.6342 9.9398 22.3859 22.6628 23.1286 23.3727 23.8472 24.0507 24.5806 25.0247 25.2438 25.3316 25.8530 26.4338 26.6759 26.9717 27.1734 27.6479 27.9941 28.5458 28.9086 29.2725 30.5122 31.0985 31.4818 31.7764 32.0769 32.6467 33.0552 33.2973 33.3677 34.1869 34.4214 35.4440 36.1165 37.4892 39.1438 46.0368 46.6418 48.2563 48.3727 48.4225 48.5359 48.5683 48.6594 48.7006 48.7863 48.8518 48.9095 48.9965 49.0970 49.1590 49.1892 49.4141 49.5668 49.5829 49.6449 51.1751 52.1029 52.8827 53.4537 53.8113 53.9612 54.7156 55.0844 65.6961 68.4934 68.8747 69.1411 69.3284 69.3896 69.8315 73.0395 73.5601 74.3331 74.7699 75.6567 75.9540 76.2708 686.8096 687.6866 692.1169 692.9016 693.9176 695.1259 696.0994 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.861163 0.434023 0.442312 0.454234 -0.875684 0.456333 -0.869133 0.464724 0.422318 0.419083 -0.870816 0.418069 -0.923725 0.459483 0.433861 -0.873312 0.418287 0.453770 -0.887001 0.423506 0.460830 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8612 0.5660 0.5577 0.5458 8.8757 0.5437 8.8691 0.5353 0.5777 0.5809 8.8708 0.5819 8.9237 0.5405 0.5661 8.8733 0.5817 0.5462 8.8870 0.5765 0.5392 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8612 0.4340 0.4423 0.4542 -0.8757 0.4563 -0.8691 0.4647 0.4223 0.4191 -0.8708 0.4181 -0.9237 0.4595 0.4339 -0.8733 0.4183 0.4538 -0.8870 0.4235 0.4608 1.6843 0.8186 0.8130 0.8187 1.6566 0.8183 1.6656 0.8053 0.8020 0.8050 1.6559 0.8056 1.6314 0.8197 0.8283 1.6565 0.8052 0.8196 1.6525 0.8021 0.8136 1.6843 0.8186 0.8130 0.8187 1.6566 0.8183 1.6656 0.8053 0.8020 0.8050 1.6559 0.8056 1.6314 0.8197 0.8283 1.6565 0.8052 0.8196 1.6525 0.8021 0.8136 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7488 0.7421 0.1570 0.6613 0.6491 0.8025 0.1729 0.1690 0.6614 0.8043 0.1429 0.8052 0.1594 0.6555 0.7110 0.1616 0.1096 0.8058 0.6586 0.8008 0.6397 0 1 0 2 0 3 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 14 18 15 16 15 17 18 19 18 20 -0.006767433 -533.912587526130 -0.30573 0.03509 -0.27064 0.37183 -0.02819 0.34364 -0.93486 0.16989 -0.76497 0.88120 2.23983 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.403,.8964,1.4729;.8845,.0871,1.3718;.8783,1.5349,.9709;2.8128,.4113,.5612;-3.1458,1.2948,.3443;-3.1371,.3081,.3229;-2.8338,-1.3711,.2992;-1.8608,-1.3978,.1552;-3.3866,1.5292,1.2419;-3.2192,-1.8159,-.4576;3.4822,.0325,-.0515;3.8451,.7744,-.5375;-.2343,-.968,-.1787;.518,-1.3761,-.6643;-.3112,-.0611,-.5145;2.0258,-1.7826,-1.4016;2.362,-2.6423,-1.1449;2.631,-1.1294,-.9813;-.6533,1.8502,-.394;-.6902,2.3857,-1.1874;-1.5881,1.7437,-.0887; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 372.8087630082 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 3.353e-02 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 0.004 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.403,.8964,1.4729;.8845,.0871,1.3718;.8783,1.5349,.9709;2.8128,.4113,.5612;-3.1458,1.2948,.3443;-3.1371,.3081,.3229;-2.8338,-1.3711,.2992;-1.8608,-1.3978,.1552;-3.3866,1.5292,1.2419;-3.2192,-1.8159,-.4576;3.4822,.0325,-.0515;3.8451,.7744,-.5375;-.2343,-.968,-.1787;.518,-1.3761,-.6643;-.3112,-.0611,-.5145;2.0258,-1.7826,-1.4016;2.362,-2.6423,-1.1449;2.631,-1.1294,-.9813;-.6533,1.8502,-.394;-.6902,2.3857,-1.1874;-1.5881,1.7437,-.0887; -533.96265687 372.80876301 -906.77141988 -1478.83484269 572.06342281 -1064.74495598 530.78229911 2.00599183 35.000036259935 35.000036259935 70.000072519870 -35.080346019798 -3.123923871929 -38.204269891727 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 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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 -530.2888 -530.1429 -530.0739 -530.0547 -530.0413 -529.9461 -529.8604 -30.5547 -30.3499 -30.1663 -29.9971 -29.9529 -29.7269 -29.4631 -16.4821 -16.1859 -16.1401 -16.0249 -15.8811 -15.6390 -15.6256 -13.3481 -12.9465 -12.4745 -12.3105 -11.7751 -11.6421 -11.1776 -10.2065 -10.0381 -10.0232 -9.9425 -9.8595 -9.7828 -9.5631 2.8242 3.6168 3.9974 4.4811 4.5675 5.2375 6.3803 7.1637 8.0674 8.3609 8.6848 9.1457 9.6346 9.9424 22.3612 22.6450 23.1208 23.3695 23.8370 24.0426 24.5733 25.0323 25.2322 25.3255 25.8693 26.4373 26.6786 26.9788 27.1711 27.6576 27.9996 28.5493 28.9153 29.2726 30.5072 31.1063 31.4969 31.7768 32.0847 32.6538 33.0588 33.2785 33.3620 34.1920 34.4233 35.4579 36.1243 37.5117 39.1490 46.0385 46.6448 48.2437 48.3676 48.4150 48.5289 48.5697 48.6533 48.7013 48.7790 48.8522 48.8985 48.9972 49.1013 49.1541 49.1834 49.4081 49.5697 49.5832 49.6469 51.1590 52.0960 52.8761 53.4516 53.8143 53.9603 54.7124 55.0692 65.7078 68.5018 68.8808 69.1117 69.3288 69.3979 69.8216 73.0398 73.5724 74.3414 74.7940 75.6647 75.9381 76.2959 686.8087 687.6929 692.1496 692.8997 693.9468 695.1228 696.1110 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.861250 0.433806 0.442328 0.454015 -0.875375 0.456206 -0.869155 0.464694 0.422586 0.418724 -0.871243 0.418049 -0.923494 0.459457 0.433825 -0.872865 0.418517 0.453774 -0.887270 0.423470 0.461200 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8612 0.5662 0.5577 0.5460 8.8754 0.5438 8.8692 0.5353 0.5774 0.5813 8.8712 0.5820 8.9235 0.5405 0.5662 8.8729 0.5815 0.5462 8.8873 0.5765 0.5388 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8612 0.4338 0.4423 0.4540 -0.8754 0.4562 -0.8692 0.4647 0.4226 0.4187 -0.8712 0.4180 -0.9235 0.4595 0.4338 -0.8729 0.4185 0.4538 -0.8873 0.4235 0.4612 1.6846 0.8190 0.8131 0.8190 1.6572 0.8185 1.6654 0.8052 0.8018 0.8052 1.6552 0.8057 1.6320 0.8198 0.8282 1.6576 0.8050 0.8197 1.6523 0.8021 0.8133 1.6846 0.8190 0.8131 0.8190 1.6572 0.8185 1.6654 0.8052 0.8018 0.8052 1.6552 0.8057 1.6320 0.8198 0.8282 1.6576 0.8050 0.8197 1.6523 0.8021 0.8133 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7481 0.7417 0.1581 0.6605 0.6497 0.8023 0.1731 0.1686 0.6614 0.8047 0.1429 0.8052 0.1594 0.6544 0.7112 0.1628 0.1093 0.8057 0.6586 0.8008 0.6392 0 1 0 2 0 3 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 14 18 15 16 15 17 18 19 18 20 -0.006773905 -533.912590236863 -0.29060 0.03156 -0.25904 0.37197 -0.02722 0.34475 -0.94351 0.16971 -0.77380 0.88584 2.25163 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.4032,.8971,1.4689;.8828,.0881,1.3732;.8762,1.5358,.9698;2.8129,.4112,.5602;-3.1459,1.2941,.3449;-3.136,.3074,.3231;-2.8323,-1.3725,.298;-1.8598,-1.3976,.1527;-3.3863,1.528,1.2429;-3.2174,-1.8161,-.4593;3.4822,.0314,-.0525;3.847,.7727,-.5373;-.2327,-.9668,-.1766;.5178,-1.3749,-.6655;-.312,-.0604,-.5132;2.0244,-1.7839,-1.3998;2.3607,-2.6436,-1.1423;2.6308,-1.1304,-.9816;-.6535,1.8517,-.3939;-.692,2.3884,-1.1864;-1.5878,1.7442,-.087; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 372.8681772357 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 3.356e-02 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 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.4032,.8971,1.4689;.8828,.0881,1.3732;.8762,1.5358,.9698;2.8129,.4112,.5602;-3.1459,1.2941,.3449;-3.136,.3074,.3231;-2.8323,-1.3725,.298;-1.8598,-1.3976,.1527;-3.3863,1.528,1.2429;-3.2174,-1.8161,-.4593;3.4822,.0314,-.0525;3.847,.7727,-.5373;-.2327,-.9668,-.1766;.5178,-1.3749,-.6655;-.312,-.0604,-.5132;2.0244,-1.7839,-1.3998;2.3607,-2.6436,-1.1423;2.6308,-1.1304,-.9816;-.6535,1.8517,-.3939;-.692,2.3884,-1.1864;-1.5878,1.7442,-.087; -533.96270417 372.86817724 -906.83088141 -1478.95806709 572.12718568 -1064.74411632 530.78141215 2.00599360 35.000036632654 35.000036632654 70.000073265309 -35.080309712111 -3.123968576266 -38.204278288377 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2908 -530.1491 -530.0680 -530.0470 -530.0321 -529.9451 -529.8596 -30.5548 -30.3456 -30.1668 -29.9923 -29.9517 -29.7245 -29.4596 -16.4830 -16.1856 -16.1385 -16.0254 -15.8768 -15.6367 -15.6219 -13.3472 -12.9459 -12.4724 -12.3088 -11.7713 -11.6408 -11.1753 -10.2076 -10.0396 -10.0229 -9.9407 -9.8571 -9.7776 -9.5562 2.8263 3.6201 3.9989 4.4835 4.5671 5.2424 6.3827 7.1680 8.0679 8.3628 8.6903 9.1485 9.6327 9.9491 22.3618 22.6485 23.1230 23.3691 23.8362 24.0472 24.5767 25.0296 25.2318 25.3268 25.8625 26.4398 26.6858 26.9809 27.1693 27.6574 28.0033 28.5535 28.9142 29.2755 30.5210 31.1147 31.5047 31.7777 32.0882 32.6518 33.0640 33.2812 33.3685 34.2010 34.4200 35.4460 36.1197 37.5038 39.1374 46.0443 46.6479 48.2466 48.3704 48.4169 48.5291 48.5704 48.6517 48.7021 48.7843 48.8527 48.8992 49.0020 49.0969 49.1564 49.1851 49.4067 49.5687 49.5894 49.6444 51.1677 52.1036 52.8860 53.4510 53.8170 53.9634 54.7114 55.0676 65.7109 68.5153 68.8898 69.1084 69.3294 69.4050 69.8247 73.0419 73.5878 74.3490 74.7897 75.6700 75.9276 76.2993 686.8133 687.6942 692.1500 692.8992 693.9528 695.1220 696.1196 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.861605 0.434009 0.442439 0.454258 -0.875313 0.456134 -0.869080 0.464507 0.422603 0.418642 -0.871436 0.418002 -0.923482 0.459612 0.433765 -0.872938 0.418529 0.453944 -0.887242 0.423572 0.461080 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8616 0.5660 0.5576 0.5457 8.8753 0.5439 8.8691 0.5355 0.5774 0.5814 8.8714 0.5820 8.9235 0.5404 0.5662 8.8729 0.5815 0.5461 8.8872 0.5764 0.5389 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8616 0.4340 0.4424 0.4543 -0.8753 0.4561 -0.8691 0.4645 0.4226 0.4186 -0.8714 0.4180 -0.9235 0.4596 0.4338 -0.8729 0.4185 0.4539 -0.8872 0.4236 0.4611 1.6843 0.8188 0.8130 0.8187 1.6572 0.8186 1.6654 0.8055 0.8018 0.8053 1.6551 0.8057 1.6321 0.8196 0.8282 1.6575 0.8050 0.8195 1.6524 0.8021 0.8133 1.6843 0.8188 0.8130 0.8187 1.6572 0.8186 1.6654 0.8055 0.8018 0.8053 1.6551 0.8057 1.6321 0.8196 0.8282 1.6575 0.8050 0.8195 1.6524 0.8021 0.8133 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7480 0.7414 0.1580 0.6603 0.6498 0.8023 0.1731 0.1686 0.6613 0.8048 0.1432 0.8053 0.1595 0.6541 0.7113 0.1630 0.1091 0.8056 0.6584 0.8007 0.6393 0 1 0 2 0 3 3 10 4 5 4 8 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 14 18 15 16 15 17 18 19 18 20 -0.006775273 -533.912593219478 -0.29482 0.03245 -0.26237 0.37523 -0.02729 0.34794 -0.93921 0.16852 -0.77069 0.88536 2.25042 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.4032,.8971,1.4689;.8828,.0881,1.3732;.8762,1.5358,.9698;2.8129,.4112,.5602;-3.1459,1.2941,.3449;-3.136,.3074,.3231;-2.8323,-1.3725,.298;-1.8598,-1.3976,.1527;-3.3863,1.528,1.2429;-3.2174,-1.8161,-.4593;3.4822,.0314,-.0525;3.847,.7727,-.5373;-.2327,-.9668,-.1766;.5178,-1.3749,-.6655;-.312,-.0604,-.5132;2.0244,-1.7839,-1.3998;2.3607,-2.6436,-1.1423;2.6308,-1.1304,-.9816;-.6535,1.8517,-.3939;-.692,2.3884,-1.1864;-1.5878,1.7442,-.087; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 372.8681772357 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 3.356e-02 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 0.013 sec Total time needed 0.026 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:1.4032,.8971,1.4689;.8828,.0881,1.3732;.8762,1.5358,.9698;2.8129,.4112,.5602;-3.1459,1.2941,.3449;-3.136,.3074,.3231;-2.8323,-1.3725,.298;-1.8598,-1.3976,.1527;-3.3863,1.528,1.2429;-3.2174,-1.8161,-.4593;3.4822,.0314,-.0525;3.847,.7727,-.5373;-.2327,-.9668,-.1766;.5178,-1.3749,-.6655;-.312,-.0604,-.5132;2.0244,-1.7839,-1.3998;2.3607,-2.6436,-1.1423;2.6308,-1.1304,-.9816;-.6535,1.8517,-.3939;-.692,2.3884,-1.1864;-1.5878,1.7442,-.087; 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