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:1.3301,1.8774,-.2449;2.0304,2.1732,.3389;1.5703,.9502,-.4906;-1.5736,2.4606,.5014;-.2182,-2.1404,-.4726;-.8655,-1.6143,.0589;1.9645,-.6386,-.8011;1.1864,-1.234,-.6719;-.6879,-2.3855,-1.2714;2.2826,-.8048,-1.6896;-1.0261,1.838,.982;-.1389,1.8735,.546;-1.9492,-.6528,.8826;-1.634,.2842,.9124;-2.0349,-.9204,1.7991; 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 207.4461581792 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 0.008 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:1.3301,1.8774,-.2449;2.0304,2.1732,.3389;1.5703,.9502,-.4906;-1.5736,2.4606,.5014;-.2182,-2.1404,-.4726;-.8655,-1.6143,.0589;1.9645,-.6386,-.8011;1.1864,-1.234,-.6719;-.6879,-2.3855,-1.2714;2.2826,-.8048,-1.6896;-1.0261,1.838,.982;-.1389,1.8735,.546;-1.9492,-.6528,.8826;-1.634,.2842,.9124;-2.0349,-.9204,1.7991; -381.39480653 207.44615818 -588.84096471 -938.87389304 350.03292833 -760.56466587 379.16985934 2.00586794 25.000006779510 25.000006779510 50.000013559020 -25.065570683348 -2.231553782382 -27.297124465730 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 -529.9267 -529.9039 -529.8829 -529.8683 -529.8478 -30.3501 -30.0368 -30.0176 -29.4999 -29.4657 -16.0635 -15.9162 -15.8764 -15.8494 -15.7876 -13.0315 -12.9668 -11.7693 -11.6815 -10.9433 -9.8852 -9.7846 -9.7476 -9.7291 -9.6181 3.2151 4.0533 4.1393 4.9275 4.9616 7.5516 8.8692 8.9424 10.3540 10.3964 22.6501 23.0594 23.5042 23.6241 24.4076 25.0966 25.6547 26.0001 26.1499 27.0368 27.4584 27.7373 27.8281 28.9171 29.1841 31.7111 31.8803 32.7248 33.1412 33.2745 33.3313 33.8542 34.1389 36.4685 36.5934 47.6796 47.8299 48.3632 48.5053 48.6534 48.7985 48.8599 48.9346 48.9671 48.9925 49.1651 49.1956 49.7470 49.7880 49.8695 52.5276 52.6839 53.5957 54.4065 54.4331 68.5625 69.3629 69.5673 69.5776 70.1278 74.8167 75.8833 76.0787 77.1330 77.2141 688.6474 688.7150 695.2529 695.4471 696.1785 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 -0.879361 0.418785 0.462202 0.418282 -0.878843 0.461837 -0.878372 0.464426 0.414209 0.415707 -0.880083 0.461009 -0.880439 0.461216 0.419425 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 0.5812 0.5378 0.5817 8.8788 0.5382 8.8784 0.5356 0.5858 0.5843 8.8801 0.5390 8.8804 0.5388 0.5806 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 0.4188 0.4622 0.4183 -0.8788 0.4618 -0.8784 0.4644 0.4142 0.4157 -0.8801 0.4610 -0.8804 0.4612 0.4194 1.6518 0.8043 0.8124 0.8048 1.6473 0.8124 1.6500 0.8101 0.8082 0.8073 1.6493 0.8137 1.6500 0.8135 0.8039 1.6518 0.8043 0.8124 0.8048 1.6473 0.8124 1.6500 0.8101 0.8082 0.8073 1.6493 0.8137 1.6500 0.8135 0.8039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8049 0.6426 0.1723 0.1696 0.8051 0.6415 0.1658 0.8081 0.1712 0.6433 0.8062 0.6412 0.1710 0.6423 0.8044 0 1 0 2 0 11 2 6 3 10 4 5 4 7 4 8 5 12 6 7 6 9 10 11 10 13 12 13 12 14 -0.003979005 -381.362680979197 -0.05605 0.01807 -0.03798 0.17952 -0.01475 0.16477 -0.54824 0.07553 -0.47271 0.50204 1.27608 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:1.3316,1.8775,-.2448;2.031,2.1723,.3405;1.5715,.9505,-.4911;-1.5728,2.4603,.5002;-.2176,-2.1387,-.4707;-.8655,-1.6133,.0604;1.9657,-.6387,-.8025;1.1865,-1.2331,-.6769;-.687,-2.3858,-1.2684;2.2833,-.8031,-1.6909;-1.0259,1.8378,.9815;-.1389,1.8718,.5454;-1.951,-.6532,.8838;-1.6351,.2834,.9132;-2.0396,-.9213,1.7996; 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 207.4251491525 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 0.004 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:1.3316,1.8775,-.2448;2.031,2.1723,.3405;1.5715,.9505,-.4911;-1.5728,2.4603,.5002;-.2176,-2.1387,-.4707;-.8655,-1.6133,.0604;1.9657,-.6387,-.8025;1.1865,-1.2331,-.6769;-.687,-2.3858,-1.2684;2.2833,-.8031,-1.6909;-1.0259,1.8378,.9815;-.1389,1.8718,.5454;-1.951,-.6532,.8838;-1.6351,.2834,.9132;-2.0396,-.9213,1.7996; -381.39480415 207.42514915 -588.81995330 -938.82910528 350.00915198 -760.56744693 379.17264278 2.00586055 25.000006283764 25.000006283764 50.000012567529 -25.065919753604 -2.231560251795 -27.297480005399 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 -529.9260 -529.9016 -529.8829 -529.8696 -529.8473 -30.3519 -30.0395 -30.0198 -29.5032 -29.4686 -16.0629 -15.9167 -15.8771 -15.8543 -15.7919 -13.0303 -12.9659 -11.7719 -11.6808 -10.9455 -9.8852 -9.7849 -9.7487 -9.7294 -9.6214 3.2170 4.0555 4.1405 4.9295 4.9641 7.5515 8.8681 8.9421 10.3537 10.3926 22.6470 23.0713 23.5085 23.6264 24.4081 25.1021 25.6602 26.0014 26.1499 27.0391 27.4703 27.7417 27.8233 28.9151 29.1868 31.7102 31.8803 32.7165 33.1349 33.2751 33.3300 33.8514 34.1421 36.4691 36.5979 47.6803 47.8281 48.3643 48.5047 48.6509 48.7989 48.8563 48.9352 48.9650 48.9899 49.1650 49.1907 49.7437 49.7857 49.8675 52.5330 52.6808 53.5979 54.4102 54.4324 68.5771 69.3781 69.5647 69.5812 70.1506 74.8111 75.8779 76.0806 77.1348 77.1982 688.6475 688.7143 695.2568 695.4414 696.1753 -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 -0.879313 0.418801 0.462101 0.418279 -0.878753 0.461845 -0.878180 0.464215 0.414207 0.415627 -0.880014 0.460920 -0.880503 0.461237 0.419532 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 8.8793 0.5812 0.5379 0.5817 8.8788 0.5382 8.8782 0.5358 0.5858 0.5844 8.8800 0.5391 8.8805 0.5388 0.5805 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 -0.8793 0.4188 0.4621 0.4183 -0.8788 0.4618 -0.8782 0.4642 0.4142 0.4156 -0.8800 0.4609 -0.8805 0.4612 0.4195 1.6518 0.8043 0.8125 0.8048 1.6474 0.8125 1.6502 0.8103 0.8081 0.8073 1.6493 0.8138 1.6499 0.8135 0.8038 1.6518 0.8043 0.8125 0.8048 1.6474 0.8125 1.6502 0.8103 0.8081 0.8073 1.6493 0.8138 1.6499 0.8135 0.8038 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8049 0.6428 0.1722 0.1696 0.8051 0.6416 0.1659 0.8081 0.1712 0.6434 0.8063 0.6415 0.1708 0.6424 0.8043 0 1 0 2 0 11 2 6 3 10 4 5 4 7 4 8 5 12 6 7 6 9 10 11 10 13 12 13 12 14 -0.003978047 -381.362692668663 -0.06005 0.01793 -0.04212 0.17676 -0.01455 0.16222 -0.55115 0.07667 -0.47447 0.50320 1.27904 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:1.3335,1.8778,-.2446;2.0317,2.1717,.3428;1.5743,.9514,-.492;-1.5721,2.4598,.4988;-.2164,-2.1362,-.47;-.8646,-1.6122,.0622;1.968,-.6379,-.8055;1.1889,-1.2314,-.6752;-.6867,-2.3858,-1.2661;2.2803,-.8037,-1.6953;-1.0258,1.8369,.9803;-.1386,1.8709,.5447;-1.9534,-.654,.8846;-1.6372,.2823,.915;-2.0457,-.9232,1.7997; 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 207.3897173084 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 0.004 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:1.3335,1.8778,-.2446;2.0317,2.1717,.3428;1.5743,.9514,-.492;-1.5721,2.4598,.4988;-.2164,-2.1362,-.47;-.8646,-1.6122,.0622;1.968,-.6379,-.8055;1.1889,-1.2314,-.6752;-.6867,-2.3858,-1.2661;2.2803,-.8037,-1.6953;-1.0258,1.8369,.9803;-.1386,1.8709,.5447;-1.9534,-.654,.8846;-1.6372,.2823,.915;-2.0457,-.9232,1.7997; -381.39479532 207.38971731 -588.78451263 -938.75993030 349.97541767 -760.56927675 379.17448143 2.00585565 25.000005834479 25.000005834479 50.000011668959 -25.066125729043 -2.231541704555 -27.297667433598 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 -529.9263 -529.8995 -529.8836 -529.8721 -529.8498 -30.3513 -30.0398 -30.0198 -29.5035 -29.4708 -16.0636 -15.9158 -15.8777 -15.8590 -15.7917 -13.0279 -12.9671 -11.7709 -11.6807 -10.9444 -9.8856 -9.7846 -9.7496 -9.7301 -9.6215 3.2176 4.0560 4.1408 4.9306 4.9647 7.5504 8.8665 8.9401 10.3516 10.3886 22.6471 23.0805 23.5130 23.6303 24.4034 25.1035 25.6565 26.0060 26.1523 27.0380 27.4740 27.7433 27.8175 28.9108 29.1840 31.7104 31.8829 32.7239 33.1339 33.2690 33.3262 33.8499 34.1400 36.4662 36.5974 47.6726 47.8243 48.3667 48.5080 48.6497 48.8002 48.8550 48.9342 48.9647 48.9919 49.1653 49.1894 49.7420 49.7851 49.8663 52.5379 52.6880 53.6002 54.4122 54.4366 68.5718 69.3806 69.5623 69.5866 70.1441 74.8128 75.8710 76.0742 77.1226 77.1880 688.6443 688.7110 695.2448 695.4313 696.1654 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 -0.879263 0.418760 0.462090 0.418292 -0.879035 0.461852 -0.878209 0.464335 0.414344 0.415674 -0.880045 0.460861 -0.880566 0.461336 0.419574 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 8.8793 0.5812 0.5379 0.5817 8.8790 0.5381 8.8782 0.5357 0.5857 0.5843 8.8800 0.5391 8.8806 0.5387 0.5804 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 -0.8793 0.4188 0.4621 0.4183 -0.8790 0.4619 -0.8782 0.4643 0.4143 0.4157 -0.8800 0.4609 -0.8806 0.4613 0.4196 1.6518 0.8043 0.8125 0.8048 1.6471 0.8125 1.6502 0.8101 0.8080 0.8072 1.6492 0.8138 1.6498 0.8134 0.8038 1.6518 0.8043 0.8125 0.8048 1.6471 0.8125 1.6502 0.8101 0.8080 0.8072 1.6492 0.8138 1.6498 0.8134 0.8038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8049 0.6429 0.1721 0.1694 0.8051 0.6417 0.1655 0.8080 0.1711 0.6437 0.8063 0.6417 0.1705 0.6426 0.8042 0 1 0 2 0 11 2 6 3 10 4 5 4 7 4 8 5 12 6 7 6 9 10 11 10 13 12 13 12 14 -0.003976599 -381.362696014138 -0.06810 0.01861 -0.04949 0.17194 -0.01412 0.15781 -0.54526 0.07591 -0.46934 0.49763 1.26488 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:1.3335,1.8778,-.2446;2.0317,2.1717,.3428;1.5743,.9514,-.492;-1.5721,2.4598,.4988;-.2164,-2.1362,-.47;-.8646,-1.6122,.0622;1.968,-.6379,-.8055;1.1889,-1.2314,-.6752;-.6867,-2.3858,-1.2661;2.2803,-.8037,-1.6953;-1.0258,1.8369,.9803;-.1386,1.8709,.5447;-1.9534,-.654,.8846;-1.6372,.2823,.915;-2.0457,-.9232,1.7997; 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 207.3897173084 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 0.007 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:1.3335,1.8778,-.2446;2.0317,2.1717,.3428;1.5743,.9514,-.492;-1.5721,2.4598,.4988;-.2164,-2.1362,-.47;-.8646,-1.6122,.0622;1.968,-.6379,-.8055;1.1889,-1.2314,-.6752;-.6867,-2.3858,-1.2661;2.2803,-.8037,-1.6953;-1.0258,1.8369,.9803;-.1386,1.8709,.5447;-1.9534,-.654,.8846;-1.6372,.2823,.915;-2.0457,-.9232,1.7997; -381.39477954 207.38971731 -588.78449685 -938.75897921 349.97448236 -760.56825683 379.17347729 2.00585827 25.000005834512 25.000005834512 50.000011669024 -25.066096781163 -2.231540618028 -27.297637399191 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 -529.9239 -529.8994 -529.8821 -529.8708 -529.8458 -30.3508 -30.0393 -30.0191 -29.5029 -29.4701 -16.0629 -15.9154 -15.8775 -15.8587 -15.7909 -13.0276 -12.9663 -11.7701 -11.6801 -10.9438 -9.8847 -9.7844 -9.7490 -9.7296 -9.6203 3.2178 4.0562 4.1410 4.9307 4.9650 7.5507 8.8669 8.9404 10.3521 10.3889 22.6474 23.0807 23.5132 23.6305 24.4037 25.1040 25.6570 26.0061 26.1526 27.0384 27.4745 27.7437 27.8178 28.9113 29.1844 31.7109 31.8835 32.7246 33.1343 33.2697 33.3268 33.8504 34.1405 36.4666 36.5980 47.6731 47.8249 48.3670 48.5084 48.6504 48.8005 48.8554 48.9348 48.9651 48.9925 49.1658 49.1899 49.7427 49.7855 49.8667 52.5383 52.6886 53.6008 54.4127 54.4371 68.5724 69.3810 69.5626 69.5869 70.1448 74.8133 75.8715 76.0746 77.1230 77.1885 688.6453 688.7132 695.2470 695.4325 696.1668 -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 -0.879267 0.418760 0.462088 0.418283 -0.878985 0.461833 -0.878180 0.464320 0.414320 0.415658 -0.880026 0.460855 -0.880553 0.461327 0.419567 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 8.8793 0.5812 0.5379 0.5817 8.8790 0.5382 8.8782 0.5357 0.5857 0.5843 8.8800 0.5391 8.8806 0.5387 0.5804 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 -0.8793 0.4188 0.4621 0.4183 -0.8790 0.4618 -0.8782 0.4643 0.4143 0.4157 -0.8800 0.4609 -0.8806 0.4613 0.4196 1.6518 0.8043 0.8125 0.8048 1.6471 0.8125 1.6503 0.8101 0.8080 0.8072 1.6492 0.8139 1.6498 0.8134 0.8038 1.6518 0.8043 0.8125 0.8048 1.6471 0.8125 1.6503 0.8101 0.8080 0.8072 1.6492 0.8139 1.6498 0.8134 0.8038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8049 0.6429 0.1721 0.1694 0.8051 0.6417 0.1655 0.8080 0.1711 0.6437 0.8063 0.6417 0.1705 0.6426 0.8042 0 1 0 2 0 11 2 6 3 10 4 5 4 7 4 8 5 12 6 7 6 9 10 11 10 13 12 13 12 14 -0.003976599 -381.362680232023 -0.06810 0.01864 -0.04946 0.17194 -0.01416 0.15778 -0.54526 0.07597 -0.46928 0.49756 1.26470