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:-.4115,.84,2.0587;-.0526,.4784,2.8704;-.8884,.0904,1.6241;-1.1543,-1.3836,-.0017;-.4133,-1.5833,-1.4862;.1674,-2.3451,-1.4975;1.1618,.5257,-1.9275;2.0571,.3564,-2.2231;.1557,-.8061,-1.7043;1.2505,1.0271,-1.08;-1.5936,-1.2176,.8682;-2.5192,-1.0766,.6638;1.4024,1.8174,.3829;.7577,1.4458,1.0346;1.1693,2.7435,.2998; 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 207.3943928045 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 3.101e-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 0.007 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:-.4115,.84,2.0587;-.0526,.4784,2.8704;-.8884,.0904,1.6241;-1.1543,-1.3836,-.0017;-.4133,-1.5833,-1.4862;.1674,-2.3451,-1.4975;1.1618,.5257,-1.9275;2.0571,.3564,-2.2231;.1557,-.8061,-1.7043;1.2505,1.0271,-1.08;-1.5936,-1.2176,.8682;-2.5192,-1.0766,.6638;1.4024,1.8174,.3829;.7577,1.4458,1.0346;1.1693,2.7435,.2998; -381.39482278 207.39439280 -588.78921559 -938.76650589 349.97729030 -760.56743305 379.17261027 2.00586069 25.000027376935 25.000027376935 50.000054753871 -25.065968069956 -2.231523358881 -27.297491428836 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 -529.9164 -529.8875 -529.8829 -529.8799 -529.8651 -30.3505 -30.0407 -30.0199 -29.4984 -29.4769 -16.0481 -15.9317 -15.8725 -15.8422 -15.8186 -13.0424 -12.9404 -11.7646 -11.6983 -10.9519 -9.8654 -9.7834 -9.7486 -9.7291 -9.6424 3.2132 4.0500 4.1396 4.9356 4.9584 7.5422 8.8678 8.9433 10.3524 10.3882 22.7498 23.0797 23.5643 23.6614 24.1635 25.1034 25.4895 26.1269 26.2745 26.9783 27.2409 27.7637 27.8569 28.9834 29.2674 31.6317 31.9567 32.6113 33.1512 33.2539 33.4248 33.8534 34.1216 36.4971 36.6081 47.6681 47.8154 48.3832 48.4949 48.6623 48.7999 48.8689 48.8969 48.9649 48.9987 49.1714 49.1905 49.7326 49.7857 49.8732 52.5458 52.6467 53.6085 54.4025 54.4560 68.5449 69.3833 69.5301 69.5934 70.1147 74.8160 75.9055 76.0489 77.1104 77.2208 688.6295 688.7086 695.2144 695.4480 696.1507 -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 -0.880561 0.418349 0.462131 0.461694 -0.876007 0.414775 -0.879718 0.414499 0.464571 0.460613 -0.880717 0.419860 -0.879884 0.461772 0.418623 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 8.8806 0.5817 0.5379 0.5383 8.8760 0.5852 8.8797 0.5855 0.5354 0.5394 8.8807 0.5801 8.8799 0.5382 0.5814 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 -0.8806 0.4183 0.4621 0.4617 -0.8760 0.4148 -0.8797 0.4145 0.4646 0.4606 -0.8807 0.4199 -0.8799 0.4618 0.4186 1.6494 0.8048 0.8127 0.8129 1.6532 0.8078 1.6448 0.8081 0.8097 0.8137 1.6500 0.8037 1.6507 0.8130 0.8044 1.6494 0.8048 0.8127 0.8129 1.6532 0.8078 1.6448 0.8081 0.8097 0.8137 1.6500 0.8037 1.6507 0.8130 0.8044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8051 0.6412 0.1712 0.1713 0.1699 0.6429 0.8068 0.6452 0.8078 0.1634 0.6418 0.1716 0.8041 0.6420 0.8050 0 1 0 2 0 13 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 9 12 10 11 12 13 12 14 -0.003977609 -381.362722609961 0.54225 -0.08900 0.45325 -0.19499 0.01648 -0.17851 0.16125 -0.01521 0.14604 0.50856 1.29265 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:-.4121,.8406,2.0593;-.0509,.4784,2.8697;-.888,.0906,1.6242;-1.1547,-1.3826,-.0021;-.4136,-1.5825,-1.4864;.1653,-2.3457,-1.4986;1.1631,.5256,-1.9273;2.0588,.3554,-2.2206;.1569,-.8064,-1.7049;1.2501,1.0285,-1.0805;-1.5933,-1.2179,.8685;-2.5191,-1.077,.6653;1.4026,1.8181,.3832;.7573,1.4438,1.0328;1.1667,2.7435,.2998; 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 207.3753745785 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 3.106e-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:-.4121,.8406,2.0593;-.0509,.4784,2.8697;-.888,.0906,1.6242;-1.1547,-1.3826,-.0021;-.4136,-1.5825,-1.4864;.1653,-2.3457,-1.4986;1.1631,.5256,-1.9273;2.0588,.3554,-2.2206;.1569,-.8064,-1.7049;1.2501,1.0285,-1.0805;-1.5933,-1.2179,.8685;-2.5191,-1.077,.6653;1.4026,1.8181,.3832;.7573,1.4438,1.0328;1.1667,2.7435,.2998; -381.39482915 207.37537458 -588.77020373 -938.72662175 349.95641802 -760.56685378 379.17202462 2.00586226 25.000027289835 25.000027289835 50.000054579670 -25.065829090160 -2.231502087621 -27.297331177780 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 -529.9218 -529.8904 -529.8848 -529.8817 -529.8642 -30.3514 -30.0420 -30.0207 -29.4997 -29.4782 -16.0489 -15.9327 -15.8737 -15.8434 -15.8192 -13.0428 -12.9402 -11.7661 -11.6996 -10.9550 -9.8673 -9.7853 -9.7500 -9.7294 -9.6438 3.2115 4.0487 4.1384 4.9354 4.9571 7.5377 8.8644 8.9404 10.3486 10.3815 22.7505 23.0808 23.5639 23.6611 24.1642 25.1032 25.4902 26.1249 26.2730 26.9763 27.2409 27.7613 27.8551 28.9883 29.2673 31.6266 31.9513 32.6102 33.1413 33.2470 33.4233 33.8544 34.1228 36.4948 36.6132 47.6657 47.8164 48.3814 48.4950 48.6617 48.7973 48.8667 48.8962 48.9637 48.9934 49.1695 49.1884 49.7315 49.7837 49.8706 52.5428 52.6425 53.6066 54.4018 54.4553 68.5400 69.3787 69.5234 69.5881 70.1077 74.8116 75.9028 76.0436 77.1004 77.1944 688.6264 688.7026 695.2107 695.4453 696.1464 -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 -0.880444 0.418366 0.462036 0.461686 -0.876022 0.414802 -0.879646 0.414535 0.464534 0.460490 -0.880701 0.419859 -0.879771 0.461604 0.418672 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 8.8804 0.5816 0.5380 0.5383 8.8760 0.5852 8.8796 0.5855 0.5355 0.5395 8.8807 0.5801 8.8798 0.5384 0.5813 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 -0.8804 0.4184 0.4620 0.4617 -0.8760 0.4148 -0.8796 0.4145 0.4645 0.4605 -0.8807 0.4199 -0.8798 0.4616 0.4187 1.6496 0.8048 0.8127 0.8129 1.6531 0.8078 1.6448 0.8081 0.8097 0.8139 1.6501 0.8037 1.6509 0.8132 0.8044 1.6496 0.8048 0.8127 0.8129 1.6531 0.8078 1.6448 0.8081 0.8097 0.8139 1.6501 0.8037 1.6509 0.8132 0.8044 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8051 0.6413 0.1713 0.1712 0.1698 0.6429 0.8068 0.6452 0.8077 0.1634 0.6419 0.1717 0.8041 0.6421 0.8050 0 1 0 2 0 13 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 9 12 10 11 12 13 12 14 -0.003977624 -381.362731273300 0.54023 -0.08862 0.45162 -0.19931 0.01712 -0.18219 0.15840 -0.01481 0.14359 0.50771 1.29050 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:-.4122,.8401,2.0595;-.0495,.4783,2.8693;-.8881,.0898,1.6251;-1.155,-1.3825,-.0024;-.4143,-1.5818,-1.487;.1639,-2.3456,-1.4997;1.1644,.525,-1.9273;2.0605,.3541,-2.2192;.1569,-.8061,-1.7051;1.2507,1.0285,-1.0808;-1.593,-1.2184,.8686;-2.519,-1.0774,.6662;1.4014,1.8187,.3828;.7565,1.4456,1.0334;1.1662,2.7441,.2989; 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 207.3715213148 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 3.104e-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 0.018 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:-.4122,.8401,2.0595;-.0495,.4783,2.8693;-.8881,.0898,1.6251;-1.155,-1.3825,-.0024;-.4143,-1.5818,-1.487;.1639,-2.3456,-1.4997;1.1644,.525,-1.9273;2.0605,.3541,-2.2192;.1569,-.8061,-1.7051;1.2507,1.0285,-1.0808;-1.593,-1.2184,.8686;-2.519,-1.0774,.6662;1.4014,1.8187,.3828;.7565,1.4456,1.0334;1.1662,2.7441,.2989; -381.39483010 207.37152131 -588.76635142 -938.71995823 349.95360682 -760.56700513 379.17217503 2.00586186 25.000027150696 25.000027150696 50.000054301393 -25.065847592389 -2.231503037587 -27.297350629976 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 -529.9203 -529.8916 -529.8829 -529.8802 -529.8635 -30.3506 -30.0415 -30.0198 -29.4986 -29.4782 -16.0476 -15.9313 -15.8729 -15.8441 -15.8187 -13.0411 -12.9401 -11.7658 -11.6987 -10.9540 -9.8662 -9.7845 -9.7485 -9.7301 -9.6426 3.2124 4.0490 4.1386 4.9351 4.9577 7.5398 8.8650 8.9411 10.3504 10.3837 22.7508 23.0822 23.5644 23.6620 24.1658 25.1033 25.4922 26.1267 26.2734 26.9761 27.2412 27.7623 27.8556 28.9865 29.2651 31.6277 31.9524 32.6057 33.1444 33.2492 33.4244 33.8561 34.1228 36.4943 36.6135 47.6660 47.8157 48.3829 48.4956 48.6626 48.7985 48.8675 48.8970 48.9650 48.9953 49.1706 49.1885 49.7321 49.7840 49.8710 52.5432 52.6440 53.6093 54.4025 54.4552 68.5428 69.3820 69.5263 69.5921 70.1095 74.8098 75.9008 76.0428 77.1043 77.2072 688.6278 688.7039 695.2106 695.4447 696.1485 -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 -0.880431 0.418337 0.462054 0.461707 -0.876041 0.414797 -0.879630 0.414524 0.464561 0.460506 -0.880705 0.419841 -0.879804 0.461623 0.418662 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 8.8804 0.5817 0.5379 0.5383 8.8760 0.5852 8.8796 0.5855 0.5354 0.5395 8.8807 0.5802 8.8798 0.5384 0.5813 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 -0.8804 0.4183 0.4621 0.4617 -0.8760 0.4148 -0.8796 0.4145 0.4646 0.4605 -0.8807 0.4198 -0.8798 0.4616 0.4187 1.6496 0.8048 0.8127 0.8129 1.6531 0.8078 1.6449 0.8081 0.8097 0.8139 1.6500 0.8037 1.6508 0.8132 0.8044 1.6496 0.8048 0.8127 0.8129 1.6531 0.8078 1.6449 0.8081 0.8097 0.8139 1.6500 0.8037 1.6508 0.8132 0.8044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8051 0.6413 0.1713 0.1712 0.1698 0.6429 0.8068 0.6452 0.8077 0.1634 0.6419 0.1716 0.8041 0.6421 0.8050 0 1 0 2 0 13 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 9 12 10 11 12 13 12 14 -0.003977065 -381.362733846821 0.54135 -0.08863 0.45272 -0.19845 0.01710 -0.18135 0.16031 -0.01512 0.14518 0.50884 1.29338 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:-.4122,.8401,2.0595;-.0495,.4783,2.8693;-.8881,.0898,1.6251;-1.155,-1.3825,-.0024;-.4143,-1.5818,-1.487;.1639,-2.3456,-1.4997;1.1644,.525,-1.9273;2.0605,.3541,-2.2192;.1569,-.8061,-1.7051;1.2507,1.0285,-1.0808;-1.593,-1.2184,.8686;-2.519,-1.0774,.6662;1.4014,1.8187,.3828;.7565,1.4456,1.0334;1.1662,2.7441,.2989; 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 207.3715213148 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 3.104e-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:-.4122,.8401,2.0595;-.0495,.4783,2.8693;-.8881,.0898,1.6251;-1.155,-1.3825,-.0024;-.4143,-1.5818,-1.487;.1639,-2.3456,-1.4997;1.1644,.525,-1.9273;2.0605,.3541,-2.2192;.1569,-.8061,-1.7051;1.2507,1.0285,-1.0808;-1.593,-1.2184,.8686;-2.519,-1.0774,.6662;1.4014,1.8187,.3828;.7565,1.4456,1.0334;1.1662,2.7441,.2989; -381.39482848 207.37152131 -588.76634979 -938.71989931 349.95354952 -760.56699348 379.17216500 2.00586188 25.000027150284 25.000027150284 50.000054300568 -25.065854831929 -2.231502628784 -27.297357460713 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 -529.9210 -529.8899 -529.8842 -529.8811 -529.8632 -30.3509 -30.0416 -30.0202 -29.4990 -29.4781 -16.0480 -15.9316 -15.8731 -15.8441 -15.8190 -13.0414 -12.9403 -11.7660 -11.6989 -10.9542 -9.8666 -9.7847 -9.7490 -9.7299 -9.6430 3.2122 4.0490 4.1387 4.9353 4.9576 7.5394 8.8646 8.9407 10.3499 10.3835 22.7503 23.0821 23.5642 23.6618 24.1654 25.1032 25.4920 26.1265 26.2732 26.9760 27.2409 27.7620 27.8556 28.9864 29.2650 31.6274 31.9522 32.6056 33.1439 33.2490 33.4241 33.8561 34.1227 36.4942 36.6134 47.6656 47.8156 48.3828 48.4954 48.6622 48.7983 48.8675 48.8967 48.9646 48.9952 49.1703 49.1882 49.7317 49.7839 49.8709 52.5429 52.6438 53.6090 54.4022 54.4549 68.5425 69.3819 69.5261 69.5920 70.1091 74.8095 75.9005 76.0425 77.1039 77.2070 688.6277 688.7036 695.2102 695.4448 696.1483 -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 -0.880436 0.418333 0.462059 0.461705 -0.876045 0.414803 -0.879624 0.414513 0.464565 0.460527 -0.880713 0.419845 -0.879811 0.461625 0.418654 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 8.8804 0.5817 0.5379 0.5383 8.8760 0.5852 8.8796 0.5855 0.5354 0.5395 8.8807 0.5802 8.8798 0.5384 0.5813 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 -0.8804 0.4183 0.4621 0.4617 -0.8760 0.4148 -0.8796 0.4145 0.4646 0.4605 -0.8807 0.4198 -0.8798 0.4616 0.4187 1.6496 0.8048 0.8127 0.8129 1.6531 0.8078 1.6449 0.8081 0.8097 0.8138 1.6500 0.8037 1.6508 0.8132 0.8044 1.6496 0.8048 0.8127 0.8129 1.6531 0.8078 1.6449 0.8081 0.8097 0.8138 1.6500 0.8037 1.6508 0.8132 0.8044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8051 0.6413 0.1713 0.1712 0.1698 0.6429 0.8068 0.6452 0.8078 0.1634 0.6419 0.1716 0.8041 0.6421 0.8050 0 1 0 2 0 13 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 9 12 10 11 12 13 12 14 -0.003977065 -381.362732222895 0.54135 -0.08867 0.45268 -0.19845 0.01701 -0.18143 0.16031 -0.01527 0.14504 0.50880 1.29326