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:-.334,.7832,2.1035;-.7155,-.0572,1.7506;.1687,.5301,2.8795;-1.0347,-1.5833,.167;-.6785,-1.5615,-1.4775;-1.4061,-1.3397,-2.0602;1.0983,.3629,-1.923;1.139,.9605,-1.1368;.0134,-.8784,-1.656;1.9932,.0479,-2.0551;-1.2394,-1.5173,1.1309;-2.1752,-1.7031,1.215;1.2042,1.8935,.2458;.8577,2.7778,.1189;.6489,1.4869,.9565; 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 207.4256645863 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 0.002 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 0.010 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 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:-.334,.7832,2.1035;-.7155,-.0572,1.7506;.1687,.5301,2.8795;-1.0347,-1.5833,.167;-.6785,-1.5615,-1.4775;-1.4061,-1.3397,-2.0602;1.0983,.3629,-1.923;1.139,.9605,-1.1368;.0134,-.8784,-1.656;1.9932,.0479,-2.0551;-1.2394,-1.5173,1.1309;-2.1752,-1.7031,1.215;1.2042,1.8935,.2458;.8577,2.7778,.1189;.6489,1.4869,.9565; -381.39479528 207.42566459 -588.82045986 -938.83940242 350.01894256 -760.56966681 379.17487153 2.00585462 25.000008190656 25.000008190656 50.000016381311 -25.066434501166 -2.231561113675 -27.297995614841 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 -529.9161 -529.9040 -529.8700 -529.8538 -529.8520 -30.3451 -30.0290 -30.0183 -29.5013 -29.4624 -16.0632 -15.9184 -15.8897 -15.8569 -15.7876 -13.0301 -12.9651 -11.7587 -11.6628 -10.9238 -9.8845 -9.7855 -9.7386 -9.7316 -9.6146 3.2212 4.0590 4.1437 4.9292 4.9685 7.5609 8.8852 8.9366 10.3564 10.4084 22.6308 23.0850 23.5167 23.6349 24.3895 25.0984 25.6641 25.9993 26.1635 27.0170 27.4899 27.7542 27.8396 28.8569 29.1227 31.7599 31.9134 32.7656 33.1586 33.2729 33.3455 33.8050 34.1266 36.4419 36.5957 47.6682 47.8180 48.3791 48.5184 48.6553 48.8036 48.8657 48.9495 48.9822 48.9878 49.1753 49.1977 49.7473 49.7882 49.8795 52.5735 52.7084 53.6035 54.4084 54.4581 68.5725 69.3668 69.5630 69.6347 70.1190 74.8272 75.9151 76.0607 77.1251 77.2465 688.6486 688.7142 695.2517 695.3892 696.1618 -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 -0.879433 0.462825 0.419184 0.464094 -0.878397 0.414212 -0.881099 0.461696 0.462038 0.419436 -0.878920 0.415500 -0.880741 0.418296 0.461309 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 0.5372 0.5808 0.5359 8.8784 0.5858 8.8811 0.5383 0.5380 0.5806 8.8789 0.5845 8.8807 0.5817 0.5387 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 0.4628 0.4192 0.4641 -0.8784 0.4142 -0.8811 0.4617 0.4620 0.4194 -0.8789 0.4155 -0.8807 0.4183 0.4613 1.6517 0.8119 0.8040 0.8103 1.6481 0.8081 1.6491 0.8130 0.8125 0.8040 1.6488 0.8075 1.6481 0.8049 0.8132 1.6517 0.8119 0.8040 0.8103 1.6481 0.8081 1.6491 0.8130 0.8125 0.8040 1.6488 0.8075 1.6481 0.8049 0.8132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6434 0.8045 0.1719 0.1681 0.1658 0.6436 0.8082 0.6423 0.6425 0.1705 0.8043 0.1701 0.8065 0.8050 0.6411 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003975088 -381.362703743847 -0.50934 0.07040 -0.43894 0.26629 -0.03362 0.23267 0.01662 0.01499 0.03161 0.49780 1.26530 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:-.3361,.7817,2.105;-.715,-.0607,1.7541;.1694,.5287,2.8789;-1.0333,-1.583,.168;-.678,-1.5595,-1.4762;-1.403,-1.3431,-2.0639;1.0983,.3647,-1.9249;1.1392,.9612,-1.1377;.0131,-.8754,-1.6555;1.9935,.0486,-2.0555;-1.2392,-1.5178,1.1321;-2.1767,-1.6946,1.2164;1.204,1.8912,.2453;.8549,2.7742,.1165;.649,1.4862,.9567; 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 207.4343106208 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 3.098e-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 0.017 sec Total time needed 0.021 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:-.3361,.7817,2.105;-.715,-.0607,1.7541;.1694,.5287,2.8789;-1.0333,-1.583,.168;-.678,-1.5595,-1.4762;-1.403,-1.3431,-2.0639;1.0983,.3647,-1.9249;1.1392,.9612,-1.1377;.0131,-.8754,-1.6555;1.9935,.0486,-2.0555;-1.2392,-1.5178,1.1321;-2.1767,-1.6946,1.2164;1.204,1.8912,.2453;.8549,2.7742,.1165;.649,1.4862,.9567; -381.39480199 207.43431062 -588.82911261 -938.85445646 350.02534385 -760.56814563 379.17334364 2.00585869 25.000008023097 25.000008023097 50.000016046194 -25.066246016466 -2.231562757526 -27.297808773992 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 -529.9137 -529.8989 -529.8812 -529.8527 -529.8509 -30.3460 -30.0295 -30.0189 -29.5009 -29.4634 -16.0624 -15.9146 -15.8845 -15.8572 -15.7856 -13.0312 -12.9674 -11.7589 -11.6691 -10.9286 -9.8830 -9.7846 -9.7445 -9.7293 -9.6135 3.2210 4.0575 4.1439 4.9302 4.9668 7.5604 8.8802 8.9381 10.3578 10.4047 22.6327 23.0790 23.5099 23.6311 24.3907 25.0982 25.6591 26.0075 26.1644 27.0237 27.4789 27.7619 27.8410 28.8607 29.1331 31.7429 31.9173 32.7705 33.1541 33.2672 33.3416 33.8094 34.1288 36.4479 36.5977 47.6677 47.8183 48.3747 48.5162 48.6536 48.8037 48.8661 48.9451 48.9785 48.9904 49.1718 49.2002 49.7454 49.7902 49.8767 52.5582 52.7053 53.6034 54.3984 54.4601 68.5801 69.3825 69.5699 69.6129 70.1174 74.8244 75.9013 76.0611 77.1360 77.2437 688.6500 688.7147 695.2484 695.4018 696.1667 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 -0.879388 0.462556 0.418916 0.464372 -0.878701 0.414338 -0.880867 0.461650 0.461963 0.419295 -0.878831 0.415587 -0.880435 0.418391 0.461154 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 0.5374 0.5811 0.5356 8.8787 0.5857 8.8809 0.5384 0.5380 0.5807 8.8788 0.5844 8.8804 0.5816 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 -0.8794 0.4626 0.4189 0.4644 -0.8787 0.4143 -0.8809 0.4616 0.4620 0.4193 -0.8788 0.4156 -0.8804 0.4184 0.4612 1.6517 0.8122 0.8042 0.8100 1.6477 0.8080 1.6494 0.8130 0.8126 0.8042 1.6491 0.8075 1.6486 0.8048 0.8135 1.6517 0.8122 0.8042 0.8100 1.6477 0.8080 1.6494 0.8130 0.8126 0.8042 1.6491 0.8075 1.6486 0.8048 0.8135 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6433 0.8048 0.1718 0.1686 0.1656 0.6434 0.8081 0.6421 0.6423 0.1707 0.8044 0.1703 0.8063 0.8050 0.6415 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003975673 -381.362703712368 -0.50524 0.06955 -0.43568 0.26775 -0.03340 0.23435 0.01281 0.01341 0.02621 0.49541 1.25922 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:-.3374,.78,2.108;-.7134,-.0624,1.7526;.1704,.5228,2.8791;-1.0367,-1.5812,.1689;-.6749,-1.5563,-1.473;-1.3971,-1.3503,-2.0681;1.0985,.368,-1.9281;1.1397,.9618,-1.1384;.0141,-.8707,-1.6554;1.9935,.0499,-2.0566;-1.239,-1.5185,1.1341;-2.1789,-1.6815,1.2213;1.2034,1.8888,.2447;.8485,2.7695,.1144;.6492,1.4824,.9556; 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 207.4553675822 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 0.007 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:-.3374,.78,2.108;-.7134,-.0624,1.7526;.1704,.5228,2.8791;-1.0367,-1.5812,.1689;-.6749,-1.5563,-1.473;-1.3971,-1.3503,-2.0681;1.0985,.368,-1.9281;1.1397,.9618,-1.1384;.0141,-.8707,-1.6554;1.9935,.0499,-2.0566;-1.239,-1.5185,1.1341;-2.1789,-1.6815,1.2213;1.2034,1.8888,.2447;.8485,2.7695,.1144;.6492,1.4824,.9556; -381.39481943 207.45536758 -588.85018701 -938.89310558 350.04291858 -760.56804672 379.17322730 2.00585904 25.000008598098 25.000008598098 50.000017196196 -25.066048721819 -2.231572752713 -27.297621474532 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 -529.9208 -529.8970 -529.8907 -529.8600 -529.8534 -30.3497 -30.0365 -30.0186 -29.5015 -29.4670 -16.0637 -15.9141 -15.8752 -15.8600 -15.7897 -13.0338 -12.9707 -11.7620 -11.6772 -10.9390 -9.8849 -9.7853 -9.7501 -9.7289 -9.6175 3.2181 4.0542 4.1417 4.9296 4.9622 7.5548 8.8745 8.9415 10.3571 10.3995 22.6337 23.0755 23.5016 23.6209 24.3868 25.0974 25.6577 26.0124 26.1600 27.0281 27.4664 27.7669 27.8413 28.8634 29.1519 31.7241 31.9235 32.7578 33.1391 33.2651 33.3365 33.8161 34.1288 36.4544 36.6005 47.6710 47.8212 48.3679 48.5104 48.6511 48.8010 48.8609 48.9384 48.9695 48.9883 49.1689 49.1975 49.7429 49.7898 49.8718 52.5456 52.6904 53.5967 54.3824 54.4662 68.5872 69.3899 69.5546 69.5939 70.1150 74.8253 75.8926 76.0772 77.1312 77.2297 688.6476 688.7125 695.2538 695.4223 696.1722 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 -0.879398 0.462081 0.418769 0.464508 -0.878972 0.414390 -0.880780 0.461579 0.461913 0.419291 -0.878435 0.415621 -0.879975 0.418529 0.460877 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 0.5379 0.5812 0.5355 8.8790 0.5856 8.8808 0.5384 0.5381 0.5807 8.8784 0.5844 8.8800 0.5815 0.5391 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 0.4621 0.4188 0.4645 -0.8790 0.4144 -0.8808 0.4616 0.4619 0.4193 -0.8784 0.4156 -0.8800 0.4185 0.4609 1.6516 0.8126 0.8043 0.8098 1.6472 0.8079 1.6496 0.8130 0.8126 0.8041 1.6498 0.8074 1.6493 0.8047 0.8139 1.6516 0.8126 0.8043 0.8098 1.6472 0.8079 1.6496 0.8130 0.8126 0.8041 1.6498 0.8074 1.6493 0.8047 0.8139 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6429 0.8049 0.1719 0.1695 0.1655 0.6432 0.8080 0.6417 0.6420 0.1712 0.8045 0.1706 0.8063 0.8049 0.6419 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003977690 -381.362707671264 -0.50924 0.07059 -0.43865 0.26318 -0.03250 0.23069 0.00158 0.01319 0.01477 0.49584 1.26031 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:-.3374,.78,2.108;-.7134,-.0624,1.7526;.1704,.5228,2.8791;-1.0367,-1.5812,.1689;-.6749,-1.5563,-1.473;-1.3971,-1.3503,-2.0681;1.0985,.368,-1.9281;1.1397,.9618,-1.1384;.0141,-.8707,-1.6554;1.9935,.0499,-2.0566;-1.239,-1.5185,1.1341;-2.1789,-1.6815,1.2213;1.2034,1.8888,.2447;.8485,2.7695,.1144;.6492,1.4824,.9556; 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 207.4553675822 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 0.226 sec Total time needed 0.231 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:-.3374,.78,2.108;-.7134,-.0624,1.7526;.1704,.5228,2.8791;-1.0367,-1.5812,.1689;-.6749,-1.5563,-1.473;-1.3971,-1.3503,-2.0681;1.0985,.368,-1.9281;1.1397,.9618,-1.1384;.0141,-.8707,-1.6554;1.9935,.0499,-2.0566;-1.239,-1.5185,1.1341;-2.1789,-1.6815,1.2213;1.2034,1.8888,.2447;.8485,2.7695,.1144;.6492,1.4824,.9556; -381.39481256 207.45536758 -588.85018015 -938.89268679 350.04250665 -760.56760300 379.17279044 2.00586018 25.000008598175 25.000008598175 50.000017196350 -25.066036128077 -2.231572282620 -27.297608410698 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 -529.9201 -529.8945 -529.8919 -529.8591 -529.8522 -30.3494 -30.0364 -30.0182 -29.5010 -29.4668 -16.0634 -15.9142 -15.8746 -15.8599 -15.7894 -13.0335 -12.9704 -11.7619 -11.6767 -10.9387 -9.8845 -9.7848 -9.7503 -9.7284 -9.6172 3.2182 4.0542 4.1419 4.9297 4.9623 7.5550 8.8745 8.9418 10.3574 10.3996 22.6338 23.0757 23.5016 23.6211 24.3870 25.0976 25.6579 26.0127 26.1600 27.0284 27.4665 27.7671 27.8414 28.8635 29.1522 31.7245 31.9237 32.7580 33.1392 33.2654 33.3369 33.8161 34.1292 36.4546 36.6007 47.6713 47.8214 48.3681 48.5108 48.6512 48.8012 48.8612 48.9385 48.9698 48.9886 49.1692 49.1976 49.7431 49.7902 49.8720 52.5458 52.6907 53.5970 54.3825 54.4666 68.5874 69.3903 69.5545 69.5942 70.1152 74.8255 75.8926 76.0775 77.1315 77.2298 688.6481 688.7135 695.2539 695.4237 696.1727 -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 -0.879363 0.462071 0.418752 0.464503 -0.878959 0.414384 -0.880767 0.461577 0.461907 0.419285 -0.878429 0.415618 -0.879998 0.418537 0.460881 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 0.5379 0.5812 0.5355 8.8790 0.5856 8.8808 0.5384 0.5381 0.5807 8.8784 0.5844 8.8800 0.5815 0.5391 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 0.4621 0.4188 0.4645 -0.8790 0.4144 -0.8808 0.4616 0.4619 0.4193 -0.8784 0.4156 -0.8800 0.4185 0.4609 1.6517 0.8126 0.8043 0.8098 1.6472 0.8079 1.6496 0.8130 0.8126 0.8041 1.6498 0.8074 1.6493 0.8047 0.8139 1.6517 0.8126 0.8043 0.8098 1.6472 0.8079 1.6496 0.8130 0.8126 0.8041 1.6498 0.8074 1.6493 0.8047 0.8139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6429 0.8050 0.1719 0.1695 0.1655 0.6432 0.8080 0.6417 0.6420 0.1712 0.8045 0.1706 0.8063 0.8049 0.6419 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003977690 -381.362700808663 -0.50924 0.07056 -0.43869 0.26318 -0.03248 0.23070 0.00158 0.01319 0.01477 0.49587 1.26040