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:-2.482,.4467,.7082;-3.1452,.7865,1.3123;-1.7209,1.0745,.7418;.5418,1.5274,-1.1441;-.1957,1.8146,.8181;-.0219,2.6171,1.3126;-1.0979,-.9702,-1.8812;-1.903,-.4697,-1.7187;.4053,1.1027,1.1994;-.953,-1.4501,-1.0506;.9029,.9835,-1.8551;.2301,.2898,-1.9914;2.8745,-.2316,-.4946;3.0611,-1.0724,-.9141;2.2418,.2333,-1.0927;-1.0219,-1.7993,.8796;-1.4415,-2.5849,1.2347;-1.6653,-1.062,.9659;1.2608,-.1568,1.6577;1.9471,-.2575,.9574;.6508,-.8971,1.5311; 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 394.0882422100 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 3.034e-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:-2.482,.4467,.7082;-3.1452,.7865,1.3123;-1.7209,1.0745,.7418;.5418,1.5274,-1.1441;-.1957,1.8146,.8181;-.0219,2.6171,1.3126;-1.0979,-.9702,-1.8812;-1.903,-.4697,-1.7187;.4053,1.1027,1.1994;-.953,-1.4501,-1.0506;.9029,.9835,-1.8551;.2301,.2898,-1.9914;2.8745,-.2316,-.4946;3.0611,-1.0724,-.9141;2.2418,.2333,-1.0927;-1.0219,-1.7993,.8796;-1.4415,-2.5849,1.2347;-1.6653,-1.062,.9659;1.2608,-.1568,1.6577;1.9471,-.2575,.9574;.6508,-.8971,1.5311; -533.96573903 394.08824221 -928.05398124 -1521.33580938 593.28182815 -1064.72748789 530.76174886 2.00603659 35.000052858273 35.000052858273 70.000105716546 -35.076849660477 -3.124579664467 -38.201429324945 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 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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 -530.6795 -530.5818 -530.4062 -530.1013 -529.7054 -529.6439 -529.5102 -30.8792 -30.4990 -30.2649 -30.1087 -29.8379 -29.5245 -29.2301 -16.9991 -16.5407 -16.2206 -15.8539 -15.8311 -15.4716 -15.3512 -13.4510 -12.8151 -12.5574 -12.3195 -11.8268 -11.7588 -11.1739 -10.5242 -10.4555 -10.2086 -9.8097 -9.6970 -9.4982 -9.2491 2.3831 3.6894 3.8882 4.2818 4.6493 6.1168 6.2601 7.2377 7.7276 8.5574 8.7262 8.9535 9.7670 10.0950 21.7971 22.6655 23.1847 23.5881 23.9354 24.2511 24.4440 24.6435 25.0216 25.7068 26.0926 26.5612 26.6918 26.7974 27.3890 27.8351 28.4973 28.5572 29.1566 29.7692 30.0088 30.6919 31.2030 31.5742 31.8850 32.1523 32.6673 33.6660 34.0149 34.5376 35.4304 35.8347 37.0746 38.0657 38.7257 46.1471 47.0332 48.0336 48.1583 48.1881 48.3335 48.4037 48.5408 48.6223 48.7197 48.8889 48.8927 48.9713 49.0684 49.1342 49.2930 49.5578 49.5937 49.8720 50.4499 51.1767 52.5477 53.0046 53.5367 53.6460 54.1881 54.6796 54.8616 66.0879 68.3053 68.6644 69.1726 69.4547 69.9308 70.3967 72.8783 73.4206 74.4468 74.5609 74.9178 75.7564 76.7252 686.6591 688.1614 691.7768 692.6990 694.3019 695.0749 696.6808 -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 -0.882373 0.423610 0.462395 0.429206 -0.892491 0.427728 -0.853823 0.424793 0.463469 0.440780 -0.885959 0.444759 -0.872377 0.413700 0.453777 -0.873023 0.427763 0.452841 -0.899354 0.456922 0.437654 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 8.8824 0.5764 0.5376 0.5708 8.8925 0.5723 8.8538 0.5752 0.5365 0.5592 8.8860 0.5552 8.8724 0.5863 0.5462 8.8730 0.5722 0.5472 8.8994 0.5431 0.5623 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 -0.8824 0.4236 0.4624 0.4292 -0.8925 0.4277 -0.8538 0.4248 0.4635 0.4408 -0.8860 0.4448 -0.8724 0.4137 0.4538 -0.8730 0.4278 0.4528 -0.8994 0.4569 0.4377 1.6484 0.8028 0.8095 0.8241 1.6581 0.7993 1.6751 0.8079 0.8122 0.8210 1.6553 0.8241 1.6534 0.8093 0.8200 1.6707 0.7995 0.8166 1.6541 0.8185 0.8199 1.6484 0.8028 0.8095 0.8241 1.6581 0.7993 1.6751 0.8079 0.8122 0.8210 1.6553 0.8241 1.6534 0.8093 0.8200 1.6707 0.7995 0.8166 1.6541 0.8185 0.8199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8008 0.6482 0.1536 0.1589 0.7494 0.7961 0.5908 0.7912 0.7220 0.1299 0.2173 0.6950 0.1674 0.8085 0.6516 0.1616 0.7967 0.6577 0.6564 0.7327 0 1 0 2 0 17 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 10 11 10 14 12 13 12 14 12 19 15 16 15 17 18 19 18 20 -0.007486411 -533.915036431815 -1.87625 0.14285 -1.73340 -0.28001 -0.01688 -0.29688 1.39673 -0.14244 1.25428 2.16010 5.49053 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:-2.483,.4503,.7032;-3.1452,.7783,1.3131;-1.7195,1.0732,.7567;.5417,1.5256,-1.1411;-.1949,1.8144,.8155;-.0166,2.6184,1.306;-1.0951,-.9704,-1.8802;-1.902,-.4739,-1.7206;.408,1.103,1.1944;-.9526,-1.4508,-1.0507;.9024,.9851,-1.855;.2306,.2908,-1.9925;2.873,-.2308,-.4938;3.0605,-1.0704,-.9155;2.2418,.2364,-1.0917;-1.0238,-1.7988,.8793;-1.446,-2.5825,1.2339;-1.6642,-1.0586,.9668;1.2581,-.1582,1.6583;1.9454,-.2574,.9587;.6491,-.8991,1.5312; 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 394.1858243326 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 3.029e-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:-2.483,.4503,.7032;-3.1452,.7783,1.3131;-1.7195,1.0732,.7567;.5417,1.5256,-1.1411;-.1949,1.8144,.8155;-.0166,2.6184,1.306;-1.0951,-.9704,-1.8802;-1.902,-.4739,-1.7206;.408,1.103,1.1944;-.9526,-1.4508,-1.0507;.9024,.9851,-1.855;.2306,.2908,-1.9925;2.873,-.2308,-.4938;3.0605,-1.0704,-.9155;2.2418,.2364,-1.0917;-1.0238,-1.7988,.8793;-1.446,-2.5825,1.2339;-1.6642,-1.0586,.9668;1.2581,-.1582,1.6583;1.9454,-.2574,.9587;.6491,-.8991,1.5312; -533.96578300 394.18582433 -928.15160733 -1521.52574277 593.37413544 -1064.73484554 530.76906254 2.00602281 35.000051313983 35.000051313983 70.000102627966 -35.077783559923 -3.124688371412 -38.202471931335 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 -530.6833 -530.5798 -530.4137 -530.0871 -529.7108 -529.6433 -529.5028 -30.8877 -30.5069 -30.2734 -30.1132 -29.8381 -29.5249 -29.2271 -17.0022 -16.5468 -16.2254 -15.8582 -15.8352 -15.4758 -15.3432 -13.4473 -12.8176 -12.5659 -12.3203 -11.8298 -11.7569 -11.1751 -10.5171 -10.4604 -10.2216 -9.8045 -9.7005 -9.4994 -9.2438 2.3892 3.6898 3.8933 4.2849 4.6627 6.1179 6.2699 7.2566 7.7180 8.5562 8.7337 8.9571 9.7722 10.0903 21.8020 22.6681 23.1949 23.5911 23.9280 24.2622 24.4458 24.6611 25.0385 25.7074 26.0969 26.5588 26.7057 26.8037 27.3755 27.8355 28.5286 28.5671 29.1622 29.7726 30.0093 30.7159 31.2165 31.5865 31.8814 32.1487 32.6420 33.6630 34.0076 34.5514 35.4236 35.8563 37.0855 38.0624 38.7184 46.1437 47.0439 48.0368 48.1450 48.1864 48.3382 48.3958 48.5358 48.6147 48.7144 48.8905 48.8944 48.9621 49.0720 49.1293 49.2947 49.5601 49.5953 49.8746 50.4457 51.1776 52.5534 53.0006 53.5350 53.6424 54.1911 54.6792 54.8698 66.1266 68.3176 68.6711 69.1806 69.5203 69.9219 70.3897 72.9096 73.4728 74.4410 74.5620 74.9289 75.7568 76.6956 686.6542 688.1785 691.7942 692.7094 694.3255 695.0824 696.6808 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 -0.881698 0.423287 0.462170 0.429264 -0.892046 0.427852 -0.854111 0.425081 0.463354 0.440850 -0.886289 0.444960 -0.872636 0.413817 0.453680 -0.872855 0.427799 0.452158 -0.899407 0.457023 0.437748 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 8.8817 0.5767 0.5378 0.5707 8.8920 0.5721 8.8541 0.5749 0.5366 0.5592 8.8863 0.5550 8.8726 0.5862 0.5463 8.8729 0.5722 0.5478 8.8994 0.5430 0.5623 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 -0.8817 0.4233 0.4622 0.4293 -0.8920 0.4279 -0.8541 0.4251 0.4634 0.4408 -0.8863 0.4450 -0.8726 0.4138 0.4537 -0.8729 0.4278 0.4522 -0.8994 0.4570 0.4377 1.6491 0.8029 0.8097 0.8242 1.6589 0.7992 1.6749 0.8076 0.8123 0.8210 1.6552 0.8239 1.6531 0.8092 0.8202 1.6707 0.7994 0.8174 1.6541 0.8184 0.8198 1.6491 0.8029 0.8097 0.8242 1.6589 0.7992 1.6749 0.8076 0.8123 0.8210 1.6552 0.8239 1.6531 0.8092 0.8202 1.6707 0.7994 0.8174 1.6541 0.8184 0.8198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8011 0.6481 0.1543 0.1593 0.7488 0.7960 0.5907 0.7911 0.7221 0.1297 0.2174 0.6950 0.1677 0.8084 0.6514 0.1614 0.7966 0.6578 0.6564 0.7326 0 1 0 2 0 17 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 10 11 10 14 12 13 12 14 12 19 15 16 15 17 18 19 18 20 -0.007489610 -533.915044499266 -1.86675 0.13995 -1.72680 -0.29148 -0.01467 -0.30615 1.41010 -0.14432 1.26578 2.16281 5.49743 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:-2.4825,.4512,.7062;-3.138,.7786,1.3225;-1.721,1.0766,.7468;.5381,1.5248,-1.1385;-.194,1.8132,.815;-.0107,2.6196,1.3001;-1.0916,-.973,-1.8803;-1.8985,-.4771,-1.723;.4043,1.1004,1.1982;-.9496,-1.4502,-1.0495;.9009,.9876,-1.8541;.2311,.2916,-1.9933;2.8717,-.2282,-.4938;3.0612,-1.067,-.9161;2.24,.2383,-1.0919;-1.0247,-1.7992,.8824;-1.4499,-2.5824,1.2337;-1.6667,-1.0595,.9624;1.2567,-.1604,1.6587;1.9434,-.259,.9585;.6476,-.9015,1.5322; 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 394.2321616017 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 3.031e-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 0.011 sec Total time needed 0.017 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:-2.4825,.4512,.7062;-3.138,.7786,1.3225;-1.721,1.0766,.7468;.5381,1.5248,-1.1385;-.194,1.8132,.815;-.0107,2.6196,1.3001;-1.0916,-.973,-1.8803;-1.8985,-.4771,-1.723;.4043,1.1004,1.1982;-.9496,-1.4502,-1.0495;.9009,.9876,-1.8541;.2311,.2916,-1.9933;2.8717,-.2282,-.4938;3.0612,-1.067,-.9161;2.24,.2383,-1.0919;-1.0247,-1.7992,.8824;-1.4499,-2.5824,1.2337;-1.6667,-1.0595,.9624;1.2567,-.1604,1.6587;1.9434,-.259,.9585;.6476,-.9015,1.5322; -533.96579431 394.23216160 -928.19795591 -1521.61258902 593.41463311 -1064.73983596 530.77404165 2.00601339 35.000054960259 35.000054960259 70.000109920519 -35.078516766339 -3.124756176605 -38.203272942944 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 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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 -530.6803 -530.5794 -530.4132 -530.0989 -529.7058 -529.6412 -529.5035 -30.8916 -30.5087 -30.2770 -30.1307 -29.8372 -29.5240 -29.2256 -17.0043 -16.5559 -16.2288 -15.8694 -15.8393 -15.4745 -15.3431 -13.4532 -12.8192 -12.5634 -12.3261 -11.8323 -11.7569 -11.1757 -10.5256 -10.4598 -10.2169 -9.8161 -9.6973 -9.4972 -9.2435 2.3884 3.6919 3.8978 4.2834 4.6586 6.1238 6.2766 7.2516 7.7270 8.5624 8.7393 8.9592 9.7697 10.0926 21.8067 22.6589 23.1928 23.5899 23.9315 24.2567 24.4487 24.6466 25.0342 25.7090 26.1105 26.5615 26.7013 26.8074 27.3832 27.8291 28.5198 28.5698 29.1569 29.7859 30.0129 30.7113 31.2023 31.5782 31.8973 32.1521 32.6559 33.6649 34.0100 34.5449 35.4313 35.8419 37.0926 38.0830 38.7208 46.1472 47.0416 48.0262 48.1510 48.1843 48.3280 48.3922 48.5320 48.6118 48.7099 48.8760 48.8940 48.9704 49.0695 49.1333 49.2918 49.5624 49.5929 49.8750 50.4405 51.1757 52.5631 52.9964 53.5370 53.6470 54.2055 54.6866 54.8689 66.1359 68.3160 68.6926 69.1936 69.5235 69.9234 70.3818 72.9101 73.4860 74.4747 74.5692 74.9270 75.7585 76.7199 686.6607 688.1802 691.7883 692.7221 694.3229 695.0777 696.6859 -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 -0.881841 0.423569 0.462489 0.429211 -0.892385 0.427988 -0.853883 0.425011 0.463509 0.440730 -0.886317 0.444775 -0.872619 0.413744 0.453662 -0.873146 0.427801 0.452293 -0.899521 0.456932 0.437997 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 8.8818 0.5764 0.5375 0.5708 8.8924 0.5720 8.8539 0.5750 0.5365 0.5593 8.8863 0.5552 8.8726 0.5863 0.5463 8.8731 0.5722 0.5477 8.8995 0.5431 0.5620 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 -0.8818 0.4236 0.4625 0.4292 -0.8924 0.4280 -0.8539 0.4250 0.4635 0.4407 -0.8863 0.4448 -0.8726 0.4137 0.4537 -0.8731 0.4278 0.4523 -0.8995 0.4569 0.4380 1.6492 0.8027 0.8094 0.8245 1.6587 0.7992 1.6750 0.8075 0.8122 0.8212 1.6552 0.8239 1.6530 0.8093 0.8202 1.6705 0.7994 0.8173 1.6540 0.8185 0.8196 1.6492 0.8027 0.8094 0.8245 1.6587 0.7992 1.6750 0.8075 0.8122 0.8212 1.6552 0.8239 1.6530 0.8093 0.8202 1.6705 0.7994 0.8173 1.6540 0.8185 0.8196 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8009 0.6486 0.1544 0.1586 0.7483 0.7958 0.5906 0.7914 0.7223 0.1294 0.2174 0.6954 0.1677 0.8084 0.6514 0.1614 0.7966 0.6575 0.6565 0.7324 0 1 0 2 0 17 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 10 11 10 14 12 13 12 14 12 19 15 16 15 17 18 19 18 20 -0.007492081 -533.915054209955 -1.86576 0.13827 -1.72748 -0.29052 -0.01391 -0.30443 1.39357 -0.14027 1.25330 2.15584 5.47971 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:-2.4836,.4521,.7078;-3.1321,.7755,1.3342;-1.7224,1.0781,.7423;.5346,1.5237,-1.1345;-.1929,1.8118,.8136;-.0025,2.6211,1.2912;-1.0867,-.9764,-1.882;-1.8958,-.4827,-1.7278;.4056,1.0991,1.1967;-.9445,-1.4518,-1.0501;.8994,.9916,-1.8532;.2329,.2928,-1.9939;2.8696,-.2248,-.493;3.062,-1.0618,-.9174;2.238,.2421,-1.0909;-1.0286,-1.7998,.8815;-1.458,-2.5807,1.2331;-1.6645,-1.0554,.966;1.2539,-.1635,1.6595;1.94,-.2627,.959;.6437,-.9039,1.534; 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 394.2496275205 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 3.033e-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:-2.4836,.4521,.7078;-3.1321,.7755,1.3342;-1.7224,1.0781,.7423;.5346,1.5237,-1.1345;-.1929,1.8118,.8136;-.0025,2.6211,1.2912;-1.0867,-.9764,-1.882;-1.8958,-.4827,-1.7278;.4056,1.0991,1.1967;-.9445,-1.4518,-1.0501;.8994,.9916,-1.8532;.2329,.2928,-1.9939;2.8696,-.2248,-.493;3.062,-1.0618,-.9174;2.238,.2421,-1.0909;-1.0286,-1.7998,.8815;-1.458,-2.5807,1.2331;-1.6645,-1.0554,.966;1.2539,-.1635,1.6595;1.94,-.2627,.959;.6437,-.9039,1.534; -533.96581275 394.24962752 -928.21544027 -1521.64344727 593.42800700 -1064.73777170 530.77195895 2.00601737 35.000056388011 35.000056388011 70.000112776022 -35.078252414768 -3.124752769940 -38.203005184708 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 -530.6794 -530.5834 -530.4202 -530.0991 -529.7112 -529.6421 -529.5018 -30.8919 -30.5087 -30.2806 -30.1286 -29.8385 -29.5274 -29.2263 -17.0019 -16.5605 -16.2337 -15.8720 -15.8418 -15.4781 -15.3415 -13.4551 -12.8242 -12.5619 -12.3242 -11.8320 -11.7597 -11.1800 -10.5267 -10.4599 -10.2188 -9.8160 -9.7017 -9.4999 -9.2441 2.3848 3.6905 3.8949 4.2795 4.6531 6.1207 6.2803 7.2524 7.7250 8.5637 8.7428 8.9564 9.7655 10.0829 21.8135 22.6512 23.1921 23.5803 23.9301 24.2544 24.4502 24.6401 25.0272 25.7058 26.1076 26.5645 26.7021 26.8091 27.3846 27.8215 28.5138 28.5759 29.1498 29.7902 30.0141 30.7168 31.1929 31.5724 31.9069 32.1516 32.6536 33.6549 34.0024 34.5367 35.4365 35.8322 37.0876 38.1015 38.7129 46.1479 47.0420 48.0196 48.1493 48.1847 48.3241 48.3911 48.5304 48.6063 48.7115 48.8745 48.8925 48.9663 49.0673 49.1334 49.2918 49.5634 49.5907 49.8747 50.4273 51.1637 52.5724 52.9818 53.5299 53.6498 54.2180 54.6901 54.8762 66.1269 68.3160 68.6990 69.1777 69.4956 69.9160 70.3737 72.9293 73.4707 74.4614 74.5453 74.9220 75.7575 76.7123 686.6533 688.1813 691.7844 692.7347 694.3208 695.0771 696.6799 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 -0.881276 0.423526 0.462668 0.429099 -0.892670 0.428255 -0.853841 0.424963 0.463524 0.440915 -0.886350 0.444573 -0.872675 0.413758 0.453499 -0.873346 0.427811 0.452131 -0.899413 0.456874 0.437975 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 8.8813 0.5765 0.5373 0.5709 8.8927 0.5717 8.8538 0.5750 0.5365 0.5591 8.8863 0.5554 8.8727 0.5862 0.5465 8.8733 0.5722 0.5479 8.8994 0.5431 0.5620 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 -0.8813 0.4235 0.4627 0.4291 -0.8927 0.4283 -0.8538 0.4250 0.4635 0.4409 -0.8863 0.4446 -0.8727 0.4138 0.4535 -0.8733 0.4278 0.4521 -0.8994 0.4569 0.4380 1.6501 0.8027 0.8092 0.8249 1.6586 0.7990 1.6749 0.8073 0.8122 0.8210 1.6553 0.8241 1.6529 0.8093 0.8204 1.6702 0.7994 0.8176 1.6540 0.8185 0.8197 1.6501 0.8027 0.8092 0.8249 1.6586 0.7990 1.6749 0.8073 0.8122 0.8210 1.6553 0.8241 1.6529 0.8093 0.8204 1.6702 0.7994 0.8176 1.6540 0.8185 0.8197 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8010 0.6492 0.1551 0.1576 0.7476 0.7956 0.5904 0.7917 0.7222 0.1292 0.2175 0.6956 0.1681 0.8084 0.6512 0.1614 0.7966 0.6572 0.6566 0.7323 0 1 0 2 0 17 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 10 11 10 14 12 13 12 14 12 19 15 16 15 17 18 19 18 20 -0.007494734 -533.915056891106 -1.85221 0.13401 -1.71820 -0.29007 -0.01334 -0.30341 1.39288 -0.13898 1.25391 2.14862 5.46136 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:-2.4836,.4521,.7078;-3.1321,.7755,1.3342;-1.7224,1.0781,.7423;.5346,1.5237,-1.1345;-.1929,1.8118,.8136;-.0025,2.6211,1.2912;-1.0867,-.9764,-1.882;-1.8958,-.4827,-1.7278;.4056,1.0991,1.1967;-.9445,-1.4518,-1.0501;.8994,.9916,-1.8532;.2329,.2928,-1.9939;2.8696,-.2248,-.493;3.062,-1.0618,-.9174;2.238,.2421,-1.0909;-1.0286,-1.7998,.8815;-1.458,-2.5807,1.2331;-1.6645,-1.0554,.966;1.2539,-.1635,1.6595;1.94,-.2627,.959;.6437,-.9039,1.534; 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 394.2496275205 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 3.033e-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 0.006 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:-2.4836,.4521,.7078;-3.1321,.7755,1.3342;-1.7224,1.0781,.7423;.5346,1.5237,-1.1345;-.1929,1.8118,.8136;-.0025,2.6211,1.2912;-1.0867,-.9764,-1.882;-1.8958,-.4827,-1.7278;.4056,1.0991,1.1967;-.9445,-1.4518,-1.0501;.8994,.9916,-1.8532;.2329,.2928,-1.9939;2.8696,-.2248,-.493;3.062,-1.0618,-.9174;2.238,.2421,-1.0909;-1.0286,-1.7998,.8815;-1.458,-2.5807,1.2331;-1.6645,-1.0554,.966;1.2539,-.1635,1.6595;1.94,-.2627,.959;.6437,-.9039,1.534; -533.96581971 394.24962752 -928.21544723 -1521.64368700 593.42823978 -1064.73821986 530.77240015 2.00601655 35.000056387351 35.000056387351 70.000112774701 -35.078265079206 -3.124753232984 -38.203018312190 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 -530.6768 -530.5873 -530.4155 -530.1017 -529.7115 -529.6429 -529.5042 -30.8918 -30.5078 -30.2807 -30.1292 -29.8385 -29.5276 -29.2266 -17.0018 -16.5601 -16.2331 -15.8724 -15.8419 -15.4781 -15.3419 -13.4549 -12.8235 -12.5624 -12.3242 -11.8322 -11.7598 -11.1802 -10.5273 -10.4591 -10.2179 -9.8168 -9.7016 -9.5002 -9.2446 2.3849 3.6908 3.8947 4.2796 4.6529 6.1210 6.2805 7.2523 7.7251 8.5640 8.7428 8.9564 9.7657 10.0831 21.8136 22.6513 23.1922 23.5804 23.9302 24.2545 24.4501 24.6401 25.0272 25.7056 26.1076 26.5645 26.7021 26.8087 27.3849 27.8214 28.5137 28.5760 29.1499 29.7908 30.0143 30.7167 31.1923 31.5724 31.9070 32.1515 32.6546 33.6548 34.0024 34.5367 35.4366 35.8322 37.0875 38.1015 38.7130 46.1481 47.0420 48.0191 48.1498 48.1855 48.3241 48.3914 48.5307 48.6066 48.7113 48.8739 48.8923 48.9665 49.0670 49.1333 49.2914 49.5632 49.5906 49.8744 50.4271 51.1634 52.5727 52.9819 53.5302 53.6501 54.2182 54.6901 54.8762 66.1265 68.3159 68.6991 69.1775 69.4955 69.9164 70.3744 72.9294 73.4703 74.4613 74.5453 74.9217 75.7574 76.7132 686.6537 688.1803 691.7826 692.7364 694.3196 695.0761 696.6806 -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 -0.881332 0.423546 0.462680 0.429113 -0.892602 0.428227 -0.853875 0.424978 0.463509 0.440927 -0.886388 0.444590 -0.872687 0.413763 0.453510 -0.873308 0.427793 0.452129 -0.899426 0.456876 0.437979 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 8.8813 0.5765 0.5373 0.5709 8.8926 0.5718 8.8539 0.5750 0.5365 0.5591 8.8864 0.5554 8.8727 0.5862 0.5465 8.8733 0.5722 0.5479 8.8994 0.5431 0.5620 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 -0.8813 0.4235 0.4627 0.4291 -0.8926 0.4282 -0.8539 0.4250 0.4635 0.4409 -0.8864 0.4446 -0.8727 0.4138 0.4535 -0.8733 0.4278 0.4521 -0.8994 0.4569 0.4380 1.6500 0.8027 0.8092 0.8249 1.6587 0.7990 1.6749 0.8073 0.8123 0.8210 1.6553 0.8241 1.6529 0.8093 0.8204 1.6702 0.7994 0.8176 1.6540 0.8185 0.8197 1.6500 0.8027 0.8092 0.8249 1.6587 0.7990 1.6749 0.8073 0.8123 0.8210 1.6553 0.8241 1.6529 0.8093 0.8204 1.6702 0.7994 0.8176 1.6540 0.8185 0.8197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8009 0.6492 0.1551 0.1577 0.7475 0.7956 0.5905 0.7917 0.7221 0.1292 0.2175 0.6956 0.1681 0.8084 0.6512 0.1614 0.7966 0.6572 0.6566 0.7323 0 1 0 2 0 17 2 4 3 10 4 5 4 8 6 7 6 9 6 11 8 18 10 11 10 14 12 13 12 14 12 19 15 16 15 17 18 19 18 20 -0.007494734 -533.915063846616 -1.85221 0.13401 -1.71820 -0.29007 -0.01332 -0.30339 1.39288 -0.13895 1.25393 2.14863 5.46138