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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9438,-.9481,1.7212;-.832,-.5193,2.5716;-.0247,-1.127,1.4024;-2.7714,1.1113,.3159;1.5491,-1.3146,.8717;1.7421,-.7008,.1202;-.3515,1.4616,-1.7495;-.6589,1.2307,-2.6276;1.7128,-2.1952,.5289;-1.0535,1.1345,-1.1342;-2.219,.4765,-.1414;-1.7925,-.0744,.5594;1.9738,.3064,-1.1853;1.1146,.7351,-1.4231;2.5801,1.0259,-1.0052; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4514142939 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 3.096e-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 0.009 sec Total time needed 0.014 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9438,-.9481,1.7212;-.832,-.5193,2.5716;-.0247,-1.127,1.4024;-2.7714,1.1113,.3159;1.5491,-1.3146,.8717;1.7421,-.7008,.1202;-.3515,1.4616,-1.7495;-.6589,1.2307,-2.6276;1.7128,-2.1952,.5289;-1.0535,1.1345,-1.1342;-2.219,.4765,-.1414;-1.7925,-.0744,.5594;1.9738,.3064,-1.1853;1.1146,.7351,-1.4231;2.5801,1.0259,-1.0052; -381.39480930 207.45141429 -588.84622359 -938.88285970 350.03663611 -760.56347976 379.16867047 2.00587110 24.999994535735 24.999994535735 49.999989071470 -25.065451882752 -2.231533509348 -27.296985392100 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 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 -529.9311 -529.9014 -529.8875 -529.8625 -529.8550 -30.3504 -30.0382 -30.0164 -29.5049 -29.4624 -16.0675 -15.9280 -15.8774 -15.8310 -15.7907 -13.0424 -12.9702 -11.7657 -11.6773 -10.9415 -9.8921 -9.7849 -9.7472 -9.7291 -9.6199 3.2133 4.0484 4.1405 4.9272 4.9599 7.5483 8.8622 8.9361 10.3411 10.3999 22.6294 23.0439 23.4894 23.6309 24.3590 25.0929 25.6602 26.0091 26.1762 27.0225 27.4557 27.7756 27.8553 28.8516 29.1298 31.7631 31.8865 32.7601 33.1420 33.2446 33.3439 33.7930 34.1346 36.4438 36.6239 47.6669 47.8099 48.3662 48.5082 48.6450 48.7980 48.8691 48.9360 48.9704 48.9800 49.1652 49.2023 49.7361 49.7894 49.8729 52.5422 52.6775 53.5978 54.3477 54.4915 68.5642 69.3401 69.5456 69.5999 70.0912 74.8018 75.8819 76.0462 77.1046 77.2435 688.6386 688.7031 695.2137 695.4322 696.1696 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.878183 0.414134 0.461760 0.415825 -0.880914 0.461386 -0.879945 0.419018 0.419127 0.462038 -0.878273 0.464304 -0.880157 0.461342 0.418537 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8782 0.5859 0.5382 0.5842 8.8809 0.5386 8.8799 0.5810 0.5809 0.5380 8.8783 0.5357 8.8802 0.5387 0.5815 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 -0.8782 0.4141 0.4618 0.4158 -0.8809 0.4614 -0.8799 0.4190 0.4191 0.4620 -0.8783 0.4643 -0.8802 0.4613 0.4185 1.6483 0.8081 0.8127 0.8073 1.6493 0.8132 1.6507 0.8040 0.8042 0.8128 1.6502 0.8100 1.6494 0.8131 0.8047 1.6483 0.8081 0.8127 0.8073 1.6493 0.8132 1.6507 0.8040 0.8042 0.8128 1.6502 0.8100 1.6494 0.8131 0.8047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8083 0.6425 0.1657 0.1706 0.8061 0.6419 0.8046 0.1711 0.8047 0.6426 0.1714 0.1700 0.6433 0.6415 0.8049 0 1 0 2 0 11 2 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.003978217 -381.362689569460 -0.00045 -0.00602 -0.00647 0.54692 -0.06636 0.48056 0.22874 -0.04376 0.18498 0.51497 1.30896 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9436,-.9473,1.7215;-.8326,-.5235,2.5738;-.025,-1.1265,1.402;-2.7664,1.1126,.319;1.5484,-1.3154,.8723;1.7414,-.7025,.1204;-.3528,1.4638,-1.7533;-.6591,1.2301,-2.6309;1.7153,-2.196,.5328;-1.0541,1.136,-1.138;-2.2162,.4779,-.1412;-1.7912,-.0766,.5574;1.9706,.3072,-1.1848;1.1122,.737,-1.4224;2.5781,1.0257,-1.0038; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4672400146 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 3.095e-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 0.025 sec Total time needed 0.030 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9436,-.9473,1.7215;-.8326,-.5235,2.5738;-.025,-1.1265,1.402;-2.7664,1.1126,.319;1.5484,-1.3154,.8723;1.7414,-.7025,.1204;-.3528,1.4638,-1.7533;-.6591,1.2301,-2.6309;1.7153,-2.196,.5328;-1.0541,1.136,-1.138;-2.2162,.4779,-.1412;-1.7912,-.0766,.5574;1.9706,.3072,-1.1848;1.1122,.737,-1.4224;2.5781,1.0257,-1.0038; -381.39481554 207.46724001 -588.86205556 -938.91579400 350.05373845 -760.56766526 379.17284972 2.00586003 24.999994143050 24.999994143050 49.999988286100 -25.066034563259 -2.231577619391 -27.297612182650 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 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 -529.9281 -529.8990 -529.8852 -529.8605 -529.8570 -30.3507 -30.0374 -30.0188 -29.5039 -29.4656 -16.0681 -15.9270 -15.8794 -15.8408 -15.7917 -13.0396 -12.9726 -11.7628 -11.6763 -10.9386 -9.8919 -9.7850 -9.7459 -9.7299 -9.6183 3.2166 4.0506 4.1438 4.9290 4.9637 7.5527 8.8681 8.9409 10.3492 10.4029 22.6309 23.0538 23.4957 23.6323 24.3615 25.0939 25.6540 26.0125 26.1749 27.0277 27.4549 27.7751 27.8513 28.8502 29.1308 31.7604 31.8975 32.7726 33.1479 33.2479 33.3478 33.7943 34.1383 36.4389 36.6187 47.6623 47.8132 48.3685 48.5096 48.6471 48.7993 48.8663 48.9357 48.9721 48.9839 49.1676 49.2014 49.7385 49.7912 49.8733 52.5488 52.6886 53.5975 54.3576 54.4883 68.5721 69.3593 69.5562 69.6097 70.0972 74.8219 75.8920 76.0615 77.1165 77.2494 688.6437 688.7089 695.2160 695.4326 696.1684 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.878681 0.414351 0.461914 0.415826 -0.881096 0.461473 -0.879829 0.418984 0.419276 0.462108 -0.878457 0.464554 -0.880213 0.461330 0.418462 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8787 0.5856 0.5381 0.5842 8.8811 0.5385 8.8798 0.5810 0.5807 0.5379 8.8785 0.5354 8.8802 0.5387 0.5815 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 -0.8787 0.4144 0.4619 0.4158 -0.8811 0.4615 -0.8798 0.4190 0.4193 0.4621 -0.8785 0.4646 -0.8802 0.4613 0.4185 1.6477 0.8080 0.8126 0.8073 1.6491 0.8132 1.6509 0.8041 0.8041 0.8127 1.6501 0.8097 1.6492 0.8132 0.8048 1.6477 0.8080 0.8126 0.8073 1.6491 0.8132 1.6509 0.8041 0.8041 0.8127 1.6501 0.8097 1.6492 0.8132 0.8048 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8081 0.6423 0.1654 0.1705 0.8061 0.6420 0.8045 0.1709 0.8047 0.6427 0.1715 0.1698 0.6433 0.6415 0.8049 0 1 0 2 0 11 2 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.003977991 -381.362700913360 0.00495 -0.00621 -0.00125 0.53583 -0.06530 0.47053 0.23416 -0.04409 0.19006 0.50747 1.28988 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9426,-.9501,1.721;-.8376,-.5406,2.5802;-.0234,-1.1287,1.4038;-2.7517,1.1198,.3223;1.5483,-1.3175,.8753;1.7367,-.7059,.1222;-.357,1.4704,-1.7663;-.6614,1.2267,-2.6419;1.7244,-2.1984,.5437;-1.0545,1.1408,-1.1486;-2.2079,.4814,-.1404;-1.784,-.0731,.5585;1.9611,.3098,-1.1825;1.1047,.7412,-1.4233;2.5701,1.0268,-.9991; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4600014403 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 3.094e-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 0.009 sec Total time needed 0.013 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9426,-.9501,1.721;-.8376,-.5406,2.5802;-.0234,-1.1287,1.4038;-2.7517,1.1198,.3223;1.5483,-1.3175,.8753;1.7367,-.7059,.1222;-.357,1.4704,-1.7663;-.6614,1.2267,-2.6419;1.7244,-2.1984,.5437;-1.0545,1.1408,-1.1486;-2.2079,.4814,-.1404;-1.784,-.0731,.5585;1.9611,.3098,-1.1825;1.1047,.7412,-1.4233;2.5701,1.0268,-.9991; -381.39481085 207.46000144 -588.85481229 -938.90123422 350.04642193 -760.57201678 379.17720593 2.00584847 24.999993413788 24.999993413788 49.999986827575 -25.066757888200 -2.231618606005 -27.298376494205 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 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 -529.9209 -529.8967 -529.8809 -529.8563 -529.8496 -30.3501 -30.0365 -30.0203 -29.5025 -29.4690 -16.0632 -15.9258 -15.8818 -15.8630 -15.7941 -13.0318 -12.9695 -11.7580 -11.6719 -10.9344 -9.8868 -9.7855 -9.7440 -9.7307 -9.6173 3.2220 4.0551 4.1468 4.9315 4.9674 7.5587 8.8788 8.9484 10.3640 10.4069 22.6366 23.0815 23.5150 23.6352 24.3688 25.0976 25.6499 26.0187 26.1667 27.0360 27.4646 27.7738 27.8366 28.8415 29.1329 31.7452 31.9264 32.7738 33.1544 33.2590 33.3453 33.7996 34.1439 36.4389 36.6095 47.6636 47.8198 48.3757 48.5131 48.6538 48.8010 48.8597 48.9384 48.9718 48.9928 49.1730 49.1964 49.7441 49.7907 49.8743 52.5638 52.7046 53.5999 54.3881 54.4742 68.5968 69.3945 69.5663 69.6273 70.1205 74.8427 75.9042 76.0916 77.1439 77.2469 688.6523 688.7211 695.2414 695.4295 696.1701 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.879214 0.414507 0.462245 0.415573 -0.881323 0.461681 -0.879398 0.418962 0.419593 0.462015 -0.878348 0.464560 -0.880398 0.461174 0.418369 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8792 0.5855 0.5378 0.5844 8.8813 0.5383 8.8794 0.5810 0.5804 0.5380 8.8783 0.5354 8.8804 0.5388 0.5816 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 -0.8792 0.4145 0.4622 0.4156 -0.8813 0.4617 -0.8794 0.4190 0.4196 0.4620 -0.8783 0.4646 -0.8804 0.4612 0.4184 1.6469 0.8079 0.8122 0.8074 1.6488 0.8130 1.6516 0.8041 0.8039 0.8127 1.6501 0.8097 1.6486 0.8135 0.8049 1.6469 0.8079 0.8122 0.8074 1.6488 0.8130 1.6516 0.8041 0.8039 0.8127 1.6501 0.8097 1.6486 0.8135 0.8049 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8079 0.6420 0.1652 0.1705 0.8064 0.6423 0.8042 0.1704 0.8048 0.6432 0.1717 0.1694 0.6435 0.6415 0.8050 0 1 0 2 0 11 2 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.003976273 -381.362714192581 0.01606 -0.00552 0.01054 0.51697 -0.06473 0.45224 0.25288 -0.04668 0.20619 0.49714 1.26363 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9432,-.9539,1.7204;-.8425,-.5513,2.5839;-.0226,-1.1324,1.4068;-2.7424,1.1265,.3272;1.5495,-1.317,.8782;1.7339,-.7059,.1236;-.3588,1.4721,-1.7744;-.664,1.2236,-2.6484;1.7293,-2.1985,.5488;-1.0543,1.1438,-1.1535;-2.2042,.4861,-.1395;-1.7798,-.0724,.5564;1.9572,.3111,-1.1807;1.1021,.7422,-1.4274;2.5651,1.0285,-.9967; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.4023466507 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 3.095e-02 Time for diagonalization 0.003 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9432,-.9539,1.7204;-.8425,-.5513,2.5839;-.0226,-1.1324,1.4068;-2.7424,1.1265,.3272;1.5495,-1.317,.8782;1.7339,-.7059,.1236;-.3588,1.4721,-1.7744;-.664,1.2236,-2.6484;1.7293,-2.1985,.5488;-1.0543,1.1438,-1.1535;-2.2042,.4861,-.1395;-1.7798,-.0724,.5564;1.9572,.3111,-1.1807;1.1021,.7422,-1.4274;2.5651,1.0285,-.9967; -381.39481034 207.40234665 -588.79715699 -938.79004634 349.99288935 -760.56863857 379.17382823 2.00585742 24.999993251098 24.999993251098 49.999986502196 -25.066307245958 -2.231558470388 -27.297865716346 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 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 -529.9213 -529.8969 -529.8777 -529.8610 -529.8517 -30.3465 -30.0335 -30.0168 -29.5000 -29.4666 -16.0602 -15.9223 -15.8807 -15.8655 -15.7910 -13.0292 -12.9680 -11.7548 -11.6710 -10.9319 -9.8845 -9.7847 -9.7448 -9.7296 -9.6169 3.2207 4.0552 4.1430 4.9325 4.9628 7.5554 8.8761 8.9428 10.3570 10.4040 22.6431 23.0877 23.5198 23.6353 24.3652 25.0935 25.6424 26.0260 26.1662 27.0312 27.4602 27.7711 27.8326 28.8348 29.1275 31.7418 31.9337 32.7716 33.1537 33.2539 33.3362 33.8072 34.1332 36.4423 36.6025 47.6584 47.8167 48.3794 48.5173 48.6567 48.8023 48.8620 48.9383 48.9725 48.9970 49.1743 49.1978 49.7455 49.7890 49.8741 52.5648 52.7100 53.6007 54.3993 54.4635 68.5862 69.3844 69.5647 69.6214 70.1085 74.8322 75.8959 76.0704 77.1216 77.2392 688.6457 688.7155 695.2347 695.4153 696.1637 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.879421 0.414506 0.462284 0.415602 -0.881336 0.461828 -0.879278 0.418955 0.419554 0.462003 -0.878313 0.464604 -0.880486 0.461082 0.418418 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8794 0.5855 0.5377 0.5844 8.8813 0.5382 8.8793 0.5810 0.5804 0.5380 8.8783 0.5354 8.8805 0.5389 0.5816 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 -0.8794 0.4145 0.4623 0.4156 -0.8813 0.4618 -0.8793 0.4190 0.4196 0.4620 -0.8783 0.4646 -0.8805 0.4611 0.4184 1.6466 0.8079 0.8122 0.8074 1.6487 0.8129 1.6518 0.8041 0.8040 0.8126 1.6502 0.8097 1.6484 0.8136 0.8048 1.6466 0.8079 0.8122 0.8074 1.6487 0.8129 1.6518 0.8041 0.8040 0.8126 1.6502 0.8097 1.6484 0.8136 0.8048 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8079 0.6419 0.1650 0.1704 0.8064 0.6423 0.8042 0.1702 0.8048 0.6433 0.1718 0.1692 0.6438 0.6415 0.8050 0 1 0 2 0 11 2 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.003974129 -381.362720300369 0.01978 -0.00593 0.01384 0.50534 -0.06294 0.44240 0.26031 -0.04792 0.21239 0.49094 1.24786 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9451,-.963,1.7194;-.8471,-.5629,2.5846;-.0231,-1.137,1.4069;-2.734,1.1354,.331;1.5521,-1.3149,.8827;1.7326,-.7028,.1276;-.3599,1.4701,-1.7828;-.6677,1.2205,-2.6555;1.7336,-2.1958,.5513;-1.0547,1.1456,-1.1587;-2.1995,.4925,-.1363;-1.7763,-.0681,.5588;1.9544,.3115,-1.1787;1.1,.741,-1.4311;2.5601,1.0304,-.9945; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.3427399009 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 3.099e-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 0.013 sec Total time needed 0.018 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9451,-.963,1.7194;-.8471,-.5629,2.5846;-.0231,-1.137,1.4069;-2.734,1.1354,.331;1.5521,-1.3149,.8827;1.7326,-.7028,.1276;-.3599,1.4701,-1.7828;-.6677,1.2205,-2.6555;1.7336,-2.1958,.5513;-1.0547,1.1456,-1.1587;-2.1995,.4925,-.1363;-1.7763,-.0681,.5588;1.9544,.3115,-1.1787;1.1,.741,-1.4311;2.5601,1.0304,-.9945; -381.39480954 207.34273990 -588.73754944 -938.66982955 349.93228010 -760.56494375 379.17013421 2.00586722 24.999993777161 24.999993777161 49.999987554322 -25.065829330011 -2.231502473833 -27.297331803844 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 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 -529.9274 -529.8987 -529.8802 -529.8579 -529.8478 -30.3454 -30.0333 -30.0147 -29.5017 -29.4637 -16.0587 -15.9176 -15.8821 -15.8633 -15.7887 -13.0325 -12.9631 -11.7581 -11.6688 -10.9335 -9.8841 -9.7847 -9.7464 -9.7273 -9.6195 3.2186 4.0543 4.1401 4.9316 4.9616 7.5498 8.8697 8.9369 10.3471 10.4003 22.6452 23.0917 23.5170 23.6311 24.3656 25.0929 25.6405 26.0311 26.1690 27.0237 27.4574 27.7727 27.8343 28.8481 29.1175 31.7316 31.9352 32.7596 33.1432 33.2528 33.3241 33.8135 34.1261 36.4458 36.6064 47.6597 47.8126 48.3794 48.5166 48.6555 48.8025 48.8632 48.9382 48.9722 48.9940 49.1715 49.1989 49.7416 49.7865 49.8727 52.5611 52.7042 53.6021 54.4054 54.4549 68.5777 69.3785 69.5660 69.6049 70.1070 74.8108 75.8784 76.0588 77.1025 77.2244 688.6400 688.7073 695.2326 695.4045 696.1612 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.878888 0.414298 0.461988 0.415675 -0.881047 0.461723 -0.879385 0.419018 0.419424 0.462094 -0.878313 0.464339 -0.880521 0.461142 0.418452 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8789 0.5857 0.5380 0.5843 8.8810 0.5383 8.8794 0.5810 0.5806 0.5379 8.8783 0.5357 8.8805 0.5389 0.5815 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 -0.8789 0.4143 0.4620 0.4157 -0.8810 0.4617 -0.8794 0.4190 0.4194 0.4621 -0.8783 0.4643 -0.8805 0.4611 0.4185 1.6472 0.8081 0.8124 0.8073 1.6491 0.8129 1.6517 0.8041 0.8041 0.8125 1.6499 0.8101 1.6485 0.8135 0.8047 1.6472 0.8081 0.8124 0.8073 1.6491 0.8129 1.6517 0.8041 0.8041 0.8125 1.6499 0.8101 1.6485 0.8135 0.8047 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.8081 0.6421 0.1652 0.1706 0.8063 0.6424 0.8043 0.1702 0.8047 0.6433 0.1718 0.1690 0.6438 0.6416 0.8049 0 1 0 2 0 11 2 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.003972327 -381.362726340715 0.01631 -0.00617 0.01014 0.51110 -0.06299 0.44811 0.25952 -0.04879 0.21074 0.49530 1.25894 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.95,-.9812,1.714;-.8612,-.5925,2.5858;-.0238,-1.1477,1.4092;-2.7111,1.1585,.3444;1.5565,-1.3089,.8917;1.7308,-.6965,.135;-.3627,1.4662,-1.8027;-.6769,1.2087,-2.671;1.7445,-2.1883,.5589;-1.0523,1.1483,-1.1691;-2.1887,.5098,-.1287;-1.7701,-.0613,.5604;1.948,.3133,-1.1747;1.0942,.7373,-1.4389;2.5478,1.0369,-.9893; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.2578443985 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 3.100e-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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.95,-.9812,1.714;-.8612,-.5925,2.5858;-.0238,-1.1477,1.4092;-2.7111,1.1585,.3444;1.5565,-1.3089,.8917;1.7308,-.6965,.135;-.3627,1.4662,-1.8027;-.6769,1.2087,-2.671;1.7445,-2.1883,.5589;-1.0523,1.1483,-1.1691;-2.1887,.5098,-.1287;-1.7701,-.0613,.5604;1.948,.3133,-1.1747;1.0942,.7373,-1.4389;2.5478,1.0369,-.9893; -381.39480605 207.25784440 -588.65265045 -938.50071600 349.84806555 -760.56091642 379.16611037 2.00587789 24.999995319695 24.999995319695 49.999990639391 -25.065259550525 -2.231427664620 -27.296687215144 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 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 -529.9371 -529.8994 -529.8805 -529.8572 -529.8467 -30.3436 -30.0335 -30.0116 -29.5025 -29.4610 -16.0568 -15.9148 -15.8777 -15.8589 -15.7866 -13.0369 -12.9597 -11.7619 -11.6671 -10.9350 -9.8855 -9.7845 -9.7470 -9.7240 -9.6229 3.2154 4.0515 4.1363 4.9302 4.9592 7.5418 8.8616 8.9305 10.3354 10.3982 22.6491 23.0979 23.5112 23.6197 24.3590 25.0916 25.6310 26.0451 26.1756 27.0105 27.4411 27.7720 27.8452 28.8687 29.1058 31.7194 31.9464 32.7360 33.1287 33.2540 33.3155 33.8271 34.1131 36.4500 36.6075 47.6542 47.8082 48.3805 48.5137 48.6550 48.8034 48.8675 48.9357 48.9734 48.9910 49.1701 49.2019 49.7377 49.7832 49.8713 52.5581 52.6980 53.6054 54.4105 54.4507 68.5598 69.3691 69.5620 69.5740 70.1003 74.7873 75.8608 76.0457 77.0716 77.2201 688.6312 688.6978 695.2248 695.3872 696.1575 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.878348 0.413990 0.461631 0.415875 -0.880784 0.461633 -0.879417 0.419105 0.419201 0.462323 -0.878505 0.464195 -0.880547 0.461162 0.418486 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8783 0.5860 0.5384 0.5841 8.8808 0.5384 8.8794 0.5809 0.5808 0.5377 8.8785 0.5358 8.8805 0.5388 0.5815 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 -0.8783 0.4140 0.4616 0.4159 -0.8808 0.4616 -0.8794 0.4191 0.4192 0.4623 -0.8785 0.4642 -0.8805 0.4612 0.4185 1.6478 0.8083 0.8127 0.8071 1.6494 0.8130 1.6518 0.8041 0.8042 0.8121 1.6495 0.8103 1.6486 0.8136 0.8047 1.6478 0.8083 0.8127 0.8071 1.6494 0.8130 1.6518 0.8041 0.8042 0.8121 1.6495 0.8103 1.6486 0.8136 0.8047 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8084 0.6425 0.1652 0.1705 0.8061 0.6424 0.8045 0.1702 0.8046 0.6433 0.1720 0.1685 0.6441 0.6415 0.8049 0 1 0 2 0 11 2 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.003969528 -381.362729487824 0.01310 -0.00761 0.00549 0.50351 -0.06011 0.44340 0.27177 -0.05244 0.21933 0.49471 1.25744 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9526,-.9858,1.7107;-.8649,-.6019,2.5845;-.0262,-1.1488,1.4056;-2.703,1.1665,.3515;1.5566,-1.306,.8938;1.7306,-.6936,.1371;-.3632,1.4623,-1.8062;-.6782,1.2021,-2.6732;1.7482,-2.1846,.5615;-1.0531,1.1484,-1.1715;-2.187,.5155,-.1254;-1.7702,-.061,.5601;1.9478,.314,-1.1739;1.0941,.7363,-1.4405;2.5463,1.039,-.9894; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.2854832784 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 3.097e-02 Time for diagonalization 0.003 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 0.014 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9526,-.9858,1.7107;-.8649,-.6019,2.5845;-.0262,-1.1488,1.4056;-2.703,1.1665,.3515;1.5566,-1.306,.8938;1.7306,-.6936,.1371;-.3632,1.4623,-1.8062;-.6782,1.2021,-2.6732;1.7482,-2.1846,.5615;-1.0531,1.1484,-1.1715;-2.187,.5155,-.1254;-1.7702,-.061,.5601;1.9478,.314,-1.1739;1.0941,.7363,-1.4405;2.5463,1.039,-.9894; -381.39481410 207.28548328 -588.68029738 -938.55506695 349.87476957 -760.56464013 379.16982603 2.00586805 24.999996015543 24.999996015543 49.999992031086 -25.065728220506 -2.231475372738 -27.297203593244 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 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 -529.9313 -529.8977 -529.8791 -529.8594 -529.8526 -30.3457 -30.0340 -30.0152 -29.5034 -29.4637 -16.0588 -15.9160 -15.8798 -15.8599 -15.7884 -13.0386 -12.9621 -11.7623 -11.6683 -10.9350 -9.8854 -9.7851 -9.7472 -9.7242 -9.6243 3.2167 4.0519 4.1381 4.9307 4.9617 7.5437 8.8662 8.9352 10.3424 10.4033 22.6462 23.0973 23.5101 23.6184 24.3542 25.0934 25.6259 26.0502 26.1781 27.0101 27.4357 27.7744 27.8462 28.8801 29.1047 31.7197 31.9512 32.7416 33.1317 33.2556 33.3215 33.8281 34.1150 36.4504 36.6092 47.6561 47.8096 48.3794 48.5108 48.6538 48.8033 48.8665 48.9335 48.9754 48.9893 49.1694 49.2024 49.7384 49.7858 49.8724 52.5571 52.7007 53.6060 54.4137 54.4522 68.5615 69.3741 69.5639 69.5779 70.1012 74.8044 75.8759 76.0604 77.0894 77.2355 688.6372 688.7010 695.2295 695.3926 696.1600 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.878517 0.414133 0.461631 0.415834 -0.880832 0.461640 -0.879498 0.419096 0.419207 0.462430 -0.878542 0.464285 -0.880567 0.461249 0.418450 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8785 0.5859 0.5384 0.5842 8.8808 0.5384 8.8795 0.5809 0.5808 0.5376 8.8785 0.5357 8.8806 0.5388 0.5815 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 -0.8785 0.4141 0.4616 0.4158 -0.8808 0.4616 -0.8795 0.4191 0.4192 0.4624 -0.8785 0.4643 -0.8806 0.4612 0.4185 1.6476 0.8082 0.8128 0.8072 1.6494 0.8130 1.6517 0.8041 0.8042 0.8120 1.6494 0.8103 1.6486 0.8135 0.8047 1.6476 0.8082 0.8128 0.8072 1.6494 0.8130 1.6517 0.8041 0.8042 0.8120 1.6494 0.8103 1.6486 0.8135 0.8047 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8083 0.6425 0.1651 0.1705 0.8061 0.6424 0.8045 0.1702 0.8046 0.6433 0.1719 0.1684 0.6441 0.6414 0.8050 0 1 0 2 0 11 2 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.003970198 -381.362733499771 0.01714 -0.00829 0.00885 0.50153 -0.05972 0.44181 0.27272 -0.05227 0.22046 0.49384 1.25523 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9526,-.9858,1.7107;-.8649,-.6019,2.5845;-.0262,-1.1488,1.4056;-2.703,1.1665,.3515;1.5566,-1.306,.8938;1.7306,-.6936,.1371;-.3632,1.4623,-1.8062;-.6782,1.2021,-2.6732;1.7482,-2.1846,.5615;-1.0531,1.1484,-1.1715;-2.187,.5155,-.1254;-1.7702,-.061,.5601;1.9478,.314,-1.1739;1.0941,.7363,-1.4405;2.5463,1.039,-.9894; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.2854832784 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 3.097e-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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.9526,-.9858,1.7107;-.8649,-.6019,2.5845;-.0262,-1.1488,1.4056;-2.703,1.1665,.3515;1.5566,-1.306,.8938;1.7306,-.6936,.1371;-.3632,1.4623,-1.8062;-.6782,1.2021,-2.6732;1.7482,-2.1846,.5615;-1.0531,1.1484,-1.1715;-2.187,.5155,-.1254;-1.7702,-.061,.5601;1.9478,.314,-1.1739;1.0941,.7363,-1.4405;2.5463,1.039,-.9894; -381.39481498 207.28548328 -588.68029826 -938.55511414 349.87481588 -760.56469843 379.16988345 2.00586790 24.999996015409 24.999996015409 49.999992030818 -25.065729855079 -2.231475429833 -27.297205284913 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 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 -529.9310 -529.8982 -529.8789 -529.8594 -529.8532 -30.3457 -30.0339 -30.0153 -29.5035 -29.4637 -16.0588 -15.9160 -15.8798 -15.8599 -15.7885 -13.0386 -12.9621 -11.7623 -11.6684 -10.9350 -9.8853 -9.7852 -9.7471 -9.7242 -9.6244 3.2167 4.0519 4.1381 4.9307 4.9617 7.5437 8.8663 8.9352 10.3424 10.4033 22.6462 23.0973 23.5101 23.6183 24.3542 25.0934 25.6259 26.0502 26.1781 27.0100 27.4357 27.7744 27.8462 28.8801 29.1046 31.7197 31.9511 32.7415 33.1317 33.2555 33.3215 33.8281 34.1150 36.4504 36.6092 47.6561 47.8096 48.3794 48.5107 48.6538 48.8033 48.8665 48.9335 48.9754 48.9892 49.1694 49.2024 49.7383 49.7858 49.8724 52.5571 52.7007 53.6060 54.4137 54.4522 68.5615 69.3741 69.5640 69.5779 70.1011 74.8044 75.8760 76.0603 77.0894 77.2355 688.6372 688.7009 695.2295 695.3924 696.1599 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.878526 0.414137 0.461634 0.415831 -0.880831 0.461639 -0.879504 0.419099 0.419207 0.462432 -0.878536 0.464284 -0.880563 0.461249 0.418449 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8785 0.5859 0.5384 0.5842 8.8808 0.5384 8.8795 0.5809 0.5808 0.5376 8.8785 0.5357 8.8806 0.5388 0.5816 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 -0.8785 0.4141 0.4616 0.4158 -0.8808 0.4616 -0.8795 0.4191 0.4192 0.4624 -0.8785 0.4643 -0.8806 0.4612 0.4184 1.6476 0.8082 0.8128 0.8072 1.6494 0.8130 1.6517 0.8041 0.8042 0.8120 1.6494 0.8103 1.6486 0.8135 0.8047 1.6476 0.8082 0.8128 0.8072 1.6494 0.8130 1.6517 0.8041 0.8042 0.8120 1.6494 0.8103 1.6486 0.8135 0.8047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8083 0.6425 0.1651 0.1705 0.8061 0.6424 0.8045 0.1702 0.8046 0.6433 0.1719 0.1684 0.6441 0.6414 0.8050 0 1 0 2 0 11 2 4 3 10 4 5 4 8 5 12 6 7 6 9 6 13 9 10 10 11 12 13 12 14 -0.003970198 -381.362734383106 0.01714 -0.00829 0.00886 0.50153 -0.05973 0.44180 0.27272 -0.05227 0.22045 0.49383 1.25521