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:-.4596,.8609,2.0202;-.124,.6922,2.9012;-.8392,.0062,1.7013;-1.0204,-2.2517,1.4642;-.6349,-1.5747,-1.4699;.049,-.8843,-1.6527;1.1499,.3405,-1.9154;1.1972,.9276,-1.1207;-1.3426,-1.4074,-2.0939;2.042,.018,-2.0509;-1.3832,-1.4549,1.0751;-1.1468,-1.5026,.116;1.2676,1.849,.2653;.9559,2.7408,.1032;.6541,1.4776,.9459; 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 207.5200536978 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 3.088e-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 0.012 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:-.4596,.8609,2.0202;-.124,.6922,2.9012;-.8392,.0062,1.7013;-1.0204,-2.2517,1.4642;-.6349,-1.5747,-1.4699;.049,-.8843,-1.6527;1.1499,.3405,-1.9154;1.1972,.9276,-1.1207;-1.3426,-1.4074,-2.0939;2.042,.018,-2.0509;-1.3832,-1.4549,1.0751;-1.1468,-1.5026,.116;1.2676,1.849,.2653;.9559,2.7408,.1032;.6541,1.4776,.9459; -381.39483787 207.52005370 -588.91489157 -939.02395697 350.10906540 -760.56908696 379.17424909 2.00585638 25.000002779408 25.000002779408 50.000005558816 -25.066402946815 -2.231665144671 -27.298068091486 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 -529.9196 -529.8972 -529.8752 -529.8590 -529.8546 -30.3489 -30.0315 -30.0202 -29.4987 -29.4639 -16.0681 -15.9209 -15.8865 -15.8544 -15.7955 -13.0384 -12.9684 -11.7596 -11.6631 -10.9317 -9.8864 -9.7849 -9.7425 -9.7276 -9.6202 3.2212 4.0559 4.1432 4.9327 4.9627 7.5618 8.8865 8.9494 10.3725 10.4154 22.6404 23.0633 23.5025 23.6295 24.3731 25.0846 25.6302 26.0265 26.1737 27.0247 27.4364 27.7791 27.8535 28.8357 29.1101 31.7504 31.9415 32.7695 33.1497 33.2810 33.3506 33.8108 34.1296 36.4409 36.6047 47.6790 47.8229 48.3776 48.5098 48.6559 48.8022 48.8676 48.9395 48.9791 48.9915 49.1762 49.2040 49.7531 49.7933 49.8781 52.5489 52.7021 53.5938 54.4055 54.4435 68.6106 69.3797 69.5661 69.6106 70.1382 74.8556 75.9346 76.0905 77.1797 77.2772 688.6611 688.7197 695.2679 695.4309 696.1869 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 -0.879266 0.415803 0.464599 0.414434 -0.881417 0.461604 -0.880358 0.461262 0.419491 0.418282 -0.878636 0.462245 -0.879526 0.419027 0.462456 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 0.5842 0.5354 0.5856 8.8814 0.5384 8.8804 0.5387 0.5805 0.5817 8.8786 0.5378 8.8795 0.5810 0.5375 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 0.4158 0.4646 0.4144 -0.8814 0.4616 -0.8804 0.4613 0.4195 0.4183 -0.8786 0.4622 -0.8795 0.4190 0.4625 1.6485 0.8072 0.8099 0.8079 1.6485 0.8132 1.6489 0.8133 0.8040 0.8049 1.6479 0.8121 1.6516 0.8041 0.8121 1.6485 0.8072 0.8099 0.8079 1.6485 0.8132 1.6489 0.8133 0.8040 0.8049 1.6479 0.8121 1.6516 0.8041 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8061 0.6425 0.1691 0.1663 0.8080 0.6419 0.8043 0.1704 0.1710 0.6409 0.8051 0.1722 0.6418 0.8047 0.6428 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003977712 -381.362716316486 0.45416 -0.05716 0.39700 -0.18741 0.03865 -0.14876 0.30225 -0.03862 0.26363 0.49924 1.26897 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:-.459,.861,2.0206;-.1229,.6907,2.9011;-.8396,.0071,1.7009;-1.0227,-2.2517,1.4646;-.6347,-1.5747,-1.4694;.049,-.8842,-1.6525;1.1498,.3406,-1.9153;1.1974,.9281,-1.121;-1.3418,-1.4087,-2.0944;2.0419,.0185,-2.0514;-1.3836,-1.4544,1.0751;-1.146,-1.5024,.1163;1.2675,1.8493,.2651;.9548,2.7408,.1033;.6546,1.4771,.9458; 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 207.5230161486 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 3.087e-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:-.459,.861,2.0206;-.1229,.6907,2.9011;-.8396,.0071,1.7009;-1.0227,-2.2517,1.4646;-.6347,-1.5747,-1.4694;.049,-.8842,-1.6525;1.1498,.3406,-1.9153;1.1974,.9281,-1.121;-1.3418,-1.4087,-2.0944;2.0419,.0185,-2.0514;-1.3836,-1.4544,1.0751;-1.146,-1.5024,.1163;1.2675,1.8493,.2651;.9548,2.7408,.1033;.6546,1.4771,.9458; -381.39484651 207.52301615 -588.91786266 -939.03008176 350.11221910 -760.56975779 379.17491128 2.00585465 25.000002698884 25.000002698884 50.000005397769 -25.066457338859 -2.231671816062 -27.298129154922 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 -529.9191 -529.8987 -529.8747 -529.8598 -529.8540 -30.3491 -30.0318 -30.0204 -29.4987 -29.4643 -16.0688 -15.9214 -15.8868 -15.8553 -15.7947 -13.0387 -12.9694 -11.7590 -11.6632 -10.9312 -9.8863 -9.7851 -9.7430 -9.7276 -9.6200 3.2216 4.0562 4.1439 4.9335 4.9630 7.5620 8.8870 8.9510 10.3724 10.4168 22.6417 23.0633 23.5029 23.6298 24.3716 25.0849 25.6291 26.0273 26.1733 27.0266 27.4359 27.7790 27.8525 28.8352 29.1113 31.7543 31.9405 32.7740 33.1538 33.2799 33.3501 33.8103 34.1293 36.4413 36.6009 47.6781 47.8228 48.3772 48.5096 48.6558 48.8020 48.8674 48.9393 48.9787 48.9924 49.1763 49.2047 49.7534 49.7937 49.8783 52.5499 52.7054 53.5927 54.4057 54.4445 68.6107 69.3808 69.5674 69.6131 70.1412 74.8609 75.9355 76.0950 77.1756 77.2797 688.6600 688.7218 695.2671 695.4323 696.1860 -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 -0.879266 0.415815 0.464604 0.414428 -0.881460 0.461638 -0.880369 0.461272 0.419498 0.418283 -0.878695 0.462283 -0.879524 0.419049 0.462443 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 0.5842 0.5354 0.5856 8.8815 0.5384 8.8804 0.5387 0.5805 0.5817 8.8787 0.5377 8.8795 0.5810 0.5376 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 0.4158 0.4646 0.4144 -0.8815 0.4616 -0.8804 0.4613 0.4195 0.4183 -0.8787 0.4623 -0.8795 0.4190 0.4624 1.6486 0.8072 0.8099 0.8080 1.6485 0.8132 1.6489 0.8133 0.8039 0.8049 1.6478 0.8120 1.6516 0.8041 0.8122 1.6486 0.8072 0.8099 0.8080 1.6485 0.8132 1.6489 0.8133 0.8039 0.8049 1.6478 0.8120 1.6516 0.8041 0.8122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8061 0.6425 0.1691 0.1663 0.8080 0.6418 0.8043 0.1704 0.1710 0.6409 0.8051 0.1722 0.6418 0.8046 0.6428 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003977763 -381.362724983873 0.45347 -0.05699 0.39647 -0.19007 0.03902 -0.15104 0.30012 -0.03855 0.26157 0.49842 1.26688 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:-.4591,.8607,2.0205;-.1231,.6916,2.9012;-.8389,.0061,1.7016;-1.0224,-2.2518,1.4642;-.6345,-1.5749,-1.4695;.0493,-.8844,-1.6523;1.1498,.3406,-1.9155;1.1969,.928,-1.1211;-1.3417,-1.4082,-2.0941;2.042,.0185,-2.0511;-1.384,-1.4546,1.0749;-1.1466,-1.5022,.1161;1.2673,1.8491,.265;.9556,2.7409,.1032;.6542,1.4776,.9459; 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 207.5218137554 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 3.088e-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:-.4591,.8607,2.0205;-.1231,.6916,2.9012;-.8389,.0061,1.7016;-1.0224,-2.2518,1.4642;-.6345,-1.5749,-1.4695;.0493,-.8844,-1.6523;1.1498,.3406,-1.9155;1.1969,.928,-1.1211;-1.3417,-1.4082,-2.0941;2.042,.0185,-2.0511;-1.384,-1.4546,1.0749;-1.1466,-1.5022,.1161;1.2673,1.8491,.265;.9556,2.7409,.1032;.6542,1.4776,.9459; -381.39482538 207.52181376 -588.91663914 -939.02718095 350.11054182 -760.56930651 379.17448113 2.00585573 25.000002725970 25.000002725970 50.000005451941 -25.066485533690 -2.231672481205 -27.298158014895 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 -529.9185 -529.8972 -529.8739 -529.8575 -529.8541 -30.3490 -30.0316 -30.0202 -29.4989 -29.4636 -16.0684 -15.9210 -15.8869 -15.8543 -15.7951 -13.0386 -12.9681 -11.7593 -11.6626 -10.9312 -9.8860 -9.7848 -9.7422 -9.7272 -9.6203 3.2215 4.0563 4.1436 4.9328 4.9634 7.5621 8.8871 8.9505 10.3727 10.4165 22.6410 23.0633 23.5026 23.6298 24.3729 25.0852 25.6307 26.0267 26.1738 27.0254 27.4366 27.7795 27.8532 28.8379 29.1103 31.7513 31.9414 32.7709 33.1513 33.2811 33.3511 33.8109 34.1302 36.4420 36.6036 47.6797 47.8235 48.3774 48.5097 48.6559 48.8022 48.8676 48.9398 48.9791 48.9918 49.1762 49.2045 49.7534 49.7936 49.8787 52.5491 52.7034 53.5936 54.4060 54.4440 68.6123 69.3819 69.5669 69.6124 70.1409 74.8570 75.9362 76.0934 77.1797 77.2788 688.6620 688.7212 695.2696 695.4329 696.1879 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 -0.879253 0.415794 0.464606 0.414427 -0.881443 0.461617 -0.880369 0.461269 0.419500 0.418284 -0.878657 0.462260 -0.879525 0.419034 0.462455 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 0.5842 0.5354 0.5856 8.8814 0.5384 8.8804 0.5387 0.5805 0.5817 8.8787 0.5377 8.8795 0.5810 0.5375 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 0.4158 0.4646 0.4144 -0.8814 0.4616 -0.8804 0.4613 0.4195 0.4183 -0.8787 0.4623 -0.8795 0.4190 0.4625 1.6486 0.8072 0.8099 0.8080 1.6485 0.8132 1.6489 0.8133 0.8039 0.8049 1.6479 0.8121 1.6516 0.8041 0.8121 1.6486 0.8072 0.8099 0.8080 1.6485 0.8132 1.6489 0.8133 0.8039 0.8049 1.6479 0.8121 1.6516 0.8041 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8061 0.6425 0.1691 0.1663 0.8080 0.6418 0.8043 0.1704 0.1710 0.6409 0.8051 0.1722 0.6418 0.8047 0.6428 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003977724 -381.362703975904 0.45474 -0.05713 0.39760 -0.18784 0.03889 -0.14895 0.30215 -0.03856 0.26359 0.49975 1.27027 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:-.4586,.8606,2.0206;-.1225,.6908,2.9012;-.8392,.0065,1.7014;-1.023,-2.2515,1.4644;-.634,-1.575,-1.4693;.0495,-.8843,-1.6523;1.1498,.3409,-1.9156;1.1971,.928,-1.121;-1.3414,-1.4088,-2.0939;2.0419,.0187,-2.0514;-1.3843,-1.4542,1.0749;-1.1472,-1.5024,.116;1.2673,1.8494,.265;.955,2.741,.1031;.6544,1.4776,.9458; 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 207.5201319458 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 3.088e-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 0.014 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:-.4586,.8606,2.0206;-.1225,.6908,2.9012;-.8392,.0065,1.7014;-1.023,-2.2515,1.4644;-.634,-1.575,-1.4693;.0495,-.8843,-1.6523;1.1498,.3409,-1.9156;1.1971,.928,-1.121;-1.3414,-1.4088,-2.0939;2.0419,.0187,-2.0514;-1.3843,-1.4542,1.0749;-1.1472,-1.5024,.116;1.2673,1.8494,.265;.955,2.741,.1031;.6544,1.4776,.9458; -381.39484343 207.52013195 -588.91497537 -939.02431929 350.10934391 -760.56942782 379.17458440 2.00585551 25.000002750502 25.000002750502 50.000005501005 -25.066435401094 -2.231669469349 -27.298104870443 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 -529.9197 -529.8984 -529.8741 -529.8592 -529.8545 -30.3490 -30.0316 -30.0202 -29.4988 -29.4638 -16.0679 -15.9210 -15.8865 -15.8545 -15.7955 -13.0386 -12.9685 -11.7595 -11.6631 -10.9314 -9.8864 -9.7850 -9.7422 -9.7277 -9.6201 3.2215 4.0561 4.1435 4.9332 4.9630 7.5620 8.8869 8.9500 10.3726 10.4164 22.6411 23.0632 23.5029 23.6294 24.3721 25.0849 25.6299 26.0271 26.1736 27.0252 27.4361 27.7787 27.8532 28.8374 29.1105 31.7515 31.9411 32.7691 33.1511 33.2813 33.3511 33.8117 34.1300 36.4407 36.6043 47.6784 47.8235 48.3775 48.5096 48.6559 48.8022 48.8678 48.9394 48.9792 48.9919 49.1765 49.2041 49.7534 49.7934 49.8784 52.5491 52.7025 53.5939 54.4056 54.4438 68.6109 69.3799 69.5672 69.6120 70.1394 74.8564 75.9359 76.0917 77.1795 77.2800 688.6611 688.7202 695.2678 695.4311 696.1871 -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 -0.879264 0.415809 0.464597 0.414428 -0.881447 0.461621 -0.880359 0.461274 0.419492 0.418279 -0.878661 0.462260 -0.879531 0.419041 0.462461 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 0.5842 0.5354 0.5856 8.8814 0.5384 8.8804 0.5387 0.5805 0.5817 8.8787 0.5377 8.8795 0.5810 0.5375 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 0.4158 0.4646 0.4144 -0.8814 0.4616 -0.8804 0.4613 0.4195 0.4183 -0.8787 0.4623 -0.8795 0.4190 0.4625 1.6486 0.8072 0.8099 0.8080 1.6485 0.8132 1.6489 0.8133 0.8040 0.8049 1.6479 0.8121 1.6516 0.8041 0.8121 1.6486 0.8072 0.8099 0.8080 1.6485 0.8132 1.6489 0.8133 0.8040 0.8049 1.6479 0.8121 1.6516 0.8041 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8061 0.6425 0.1691 0.1663 0.8080 0.6418 0.8043 0.1704 0.1710 0.6409 0.8051 0.1722 0.6418 0.8047 0.6428 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003977641 -381.362721707375 0.45312 -0.05698 0.39614 -0.18944 0.03902 -0.15042 0.30147 -0.03857 0.26290 0.49867 1.26751 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:-.458,.8603,2.021;-.1213,.6901,2.9013;-.8388,.0063,1.7018;-1.0253,-2.2516,1.4644;-.6335,-1.5753,-1.4689;.0501,-.8846,-1.6519;1.1496,.3409,-1.9158;1.1967,.9285,-1.1215;-1.3404,-1.4098,-2.0942;2.042,.0194,-2.0516;-1.3854,-1.4538,1.0748;-1.1471,-1.5017,.1162;1.2671,1.8496,.2646;.9546,2.7413,.1033;.6545,1.4775,.9457; 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 207.5185303228 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 3.087e-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:-.458,.8603,2.021;-.1213,.6901,2.9013;-.8388,.0063,1.7018;-1.0253,-2.2516,1.4644;-.6335,-1.5753,-1.4689;.0501,-.8846,-1.6519;1.1496,.3409,-1.9158;1.1967,.9285,-1.1215;-1.3404,-1.4098,-2.0942;2.042,.0194,-2.0516;-1.3854,-1.4538,1.0748;-1.1471,-1.5017,.1162;1.2671,1.8496,.2646;.9546,2.7413,.1033;.6545,1.4775,.9457; -381.39483190 207.51853032 -588.91336222 -939.02107708 350.10771485 -760.56925542 379.17442352 2.00585590 25.000002733550 25.000002733550 50.000005467099 -25.066455413356 -2.231670835760 -27.298126249116 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 -529.9185 -529.8978 -529.8748 -529.8581 -529.8529 -30.3487 -30.0314 -30.0198 -29.4986 -29.4634 -16.0679 -15.9212 -15.8866 -15.8543 -15.7944 -13.0389 -12.9680 -11.7593 -11.6624 -10.9308 -9.8858 -9.7848 -9.7425 -9.7272 -9.6199 3.2217 4.0562 4.1437 4.9330 4.9633 7.5619 8.8870 8.9508 10.3726 10.4169 22.6420 23.0631 23.5024 23.6295 24.3722 25.0852 25.6303 26.0270 26.1733 27.0257 27.4360 27.7790 27.8521 28.8392 29.1109 31.7521 31.9406 32.7706 33.1520 33.2812 33.3509 33.8114 34.1300 36.4419 36.6035 47.6792 47.8238 48.3773 48.5098 48.6562 48.8022 48.8681 48.9399 48.9792 48.9922 49.1765 49.2046 49.7537 49.7939 49.8790 52.5492 52.7039 53.5936 54.4059 54.4446 68.6114 69.3805 69.5662 69.6114 70.1406 74.8572 75.9359 76.0941 77.1778 77.2803 688.6610 688.7214 695.2688 695.4331 696.1874 -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 -0.879254 0.415799 0.464589 0.414417 -0.881456 0.461629 -0.880364 0.461281 0.419493 0.418287 -0.878659 0.462263 -0.879525 0.419045 0.462455 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 0.5842 0.5354 0.5856 8.8815 0.5384 8.8804 0.5387 0.5805 0.5817 8.8787 0.5377 8.8795 0.5810 0.5375 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 0.4158 0.4646 0.4144 -0.8815 0.4616 -0.8804 0.4613 0.4195 0.4183 -0.8787 0.4623 -0.8795 0.4190 0.4625 1.6486 0.8072 0.8099 0.8080 1.6485 0.8132 1.6489 0.8133 0.8040 0.8049 1.6479 0.8121 1.6516 0.8041 0.8121 1.6486 0.8072 0.8099 0.8080 1.6485 0.8132 1.6489 0.8133 0.8040 0.8049 1.6479 0.8121 1.6516 0.8041 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8061 0.6425 0.1691 0.1663 0.8080 0.6418 0.8043 0.1704 0.1710 0.6409 0.8051 0.1722 0.6418 0.8047 0.6428 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003977587 -381.362709993817 0.45398 -0.05685 0.39713 -0.18974 0.03924 -0.15050 0.30110 -0.03863 0.26247 0.49925 1.26900 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:-.4579,.8602,2.0209;-.1216,.69,2.9013;-.8389,.0063,1.7015;-1.0249,-2.2514,1.4646;-.6335,-1.5754,-1.469;.05,-.8846,-1.6518;1.1496,.3411,-1.9158;1.197,.9285,-1.1214;-1.3405,-1.4094,-2.094;2.0418,.0192,-2.0517;-1.3854,-1.4539,1.0748;-1.1471,-1.502,.1162;1.2671,1.8497,.2647;.9546,2.7413,.103;.6545,1.4777,.9457; 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 207.5170936677 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 3.088e-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 0.010 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:-.4579,.8602,2.0209;-.1216,.69,2.9013;-.8389,.0063,1.7015;-1.0249,-2.2514,1.4646;-.6335,-1.5754,-1.469;.05,-.8846,-1.6518;1.1496,.3411,-1.9158;1.197,.9285,-1.1214;-1.3405,-1.4094,-2.094;2.0418,.0192,-2.0517;-1.3854,-1.4539,1.0748;-1.1471,-1.502,.1162;1.2671,1.8497,.2647;.9546,2.7413,.103;.6545,1.4777,.9457; -381.39484269 207.51709367 -588.91193636 -939.01797629 350.10603993 -760.56945276 379.17461008 2.00585544 25.000002719676 25.000002719676 50.000005439351 -25.066440117009 -2.231668761904 -27.298108878913 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 -529.9199 -529.8981 -529.8742 -529.8591 -529.8551 -30.3492 -30.0319 -30.0205 -29.4991 -29.4640 -16.0685 -15.9211 -15.8869 -15.8547 -15.7953 -13.0390 -12.9686 -11.7599 -11.6630 -10.9316 -9.8864 -9.7851 -9.7425 -9.7276 -9.6208 3.2213 4.0559 4.1436 4.9329 4.9633 7.5614 8.8865 8.9502 10.3721 10.4162 22.6416 23.0632 23.5024 23.6294 24.3718 25.0850 25.6298 26.0272 26.1734 27.0252 27.4354 27.7785 27.8527 28.8398 29.1101 31.7519 31.9396 32.7693 33.1508 33.2809 33.3506 33.8113 34.1304 36.4411 36.6034 47.6787 47.8231 48.3772 48.5093 48.6556 48.8020 48.8676 48.9392 48.9791 48.9915 49.1759 49.2041 49.7529 49.7933 49.8782 52.5485 52.7033 53.5934 54.4058 54.4439 68.6104 69.3802 69.5673 69.6112 70.1405 74.8569 75.9352 76.0931 77.1771 77.2791 688.6610 688.7198 695.2678 695.4318 696.1868 -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 -0.879269 0.415810 0.464585 0.414421 -0.881452 0.461616 -0.880359 0.461283 0.419499 0.418280 -0.878644 0.462250 -0.879533 0.419042 0.462473 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 0.5842 0.5354 0.5856 8.8815 0.5384 8.8804 0.5387 0.5805 0.5817 8.8786 0.5378 8.8795 0.5810 0.5375 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 0.4158 0.4646 0.4144 -0.8815 0.4616 -0.8804 0.4613 0.4195 0.4183 -0.8786 0.4622 -0.8795 0.4190 0.4625 1.6485 0.8072 0.8099 0.8080 1.6485 0.8132 1.6490 0.8133 0.8039 0.8049 1.6479 0.8121 1.6516 0.8041 0.8121 1.6485 0.8072 0.8099 0.8080 1.6485 0.8132 1.6490 0.8133 0.8039 0.8049 1.6479 0.8121 1.6516 0.8041 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8061 0.6425 0.1691 0.1663 0.8080 0.6418 0.8043 0.1704 0.1710 0.6409 0.8051 0.1722 0.6418 0.8047 0.6428 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003977576 -381.362721404319 0.45378 -0.05693 0.39685 -0.18951 0.03920 -0.15030 0.30144 -0.03855 0.26289 0.49919 1.26885 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:-.4576,.86,2.021;-.1211,.6897,2.9013;-.8388,.0063,1.7016;-1.0257,-2.2514,1.4646;-.6331,-1.5754,-1.4688;.0501,-.8845,-1.6519;1.1496,.3412,-1.9159;1.1968,.9286,-1.1215;-1.3402,-1.41,-2.094;2.0419,.0194,-2.0517;-1.3857,-1.4537,1.0747;-1.1474,-1.5021,.1162;1.267,1.8498,.2646;.9546,2.7414,.103;.6545,1.4778,.9457; 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 207.5163698089 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 3.088e-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 0.009 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:-.4576,.86,2.021;-.1211,.6897,2.9013;-.8388,.0063,1.7016;-1.0257,-2.2514,1.4646;-.6331,-1.5754,-1.4688;.0501,-.8845,-1.6519;1.1496,.3412,-1.9159;1.1968,.9286,-1.1215;-1.3402,-1.41,-2.094;2.0419,.0194,-2.0517;-1.3857,-1.4537,1.0747;-1.1474,-1.5021,.1162;1.267,1.8498,.2646;.9546,2.7414,.103;.6545,1.4778,.9457; -381.39483457 207.51636981 -588.91120438 -939.01664156 350.10543718 -760.56940061 379.17456604 2.00585553 25.000002733169 25.000002733169 50.000005466339 -25.066462895193 -2.231670126783 -27.298133021976 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 -529.9183 -529.8978 -529.8746 -529.8583 -529.8538 -30.3488 -30.0315 -30.0201 -29.4987 -29.4638 -16.0679 -15.9209 -15.8867 -15.8542 -15.7950 -13.0387 -12.9680 -11.7596 -11.6626 -10.9312 -9.8859 -9.7848 -9.7423 -9.7274 -9.6201 3.2217 4.0562 4.1437 4.9332 4.9633 7.5620 8.8871 8.9503 10.3727 10.4166 22.6421 23.0634 23.5027 23.6296 24.3721 25.0852 25.6303 26.0277 26.1740 27.0249 27.4353 27.7787 27.8531 28.8403 29.1105 31.7517 31.9406 32.7684 33.1511 33.2819 33.3514 33.8120 34.1306 36.4413 36.6039 47.6789 47.8235 48.3776 48.5096 48.6561 48.8022 48.8682 48.9396 48.9796 48.9918 49.1764 49.2043 49.7534 49.7937 49.8785 52.5490 52.7033 53.5941 54.4060 54.4443 68.6114 69.3811 69.5671 69.6124 70.1411 74.8565 75.9363 76.0924 77.1790 77.2799 688.6613 688.7209 695.2686 695.4321 696.1875 -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 -0.879272 0.415805 0.464589 0.414417 -0.881447 0.461615 -0.880360 0.461282 0.419489 0.418283 -0.878631 0.462245 -0.879535 0.419042 0.462479 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 0.5842 0.5354 0.5856 8.8814 0.5384 8.8804 0.5387 0.5805 0.5817 8.8786 0.5378 8.8795 0.5810 0.5375 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 0.4158 0.4646 0.4144 -0.8814 0.4616 -0.8804 0.4613 0.4195 0.4183 -0.8786 0.4622 -0.8795 0.4190 0.4625 1.6485 0.8072 0.8099 0.8080 1.6485 0.8132 1.6490 0.8133 0.8039 0.8049 1.6479 0.8121 1.6516 0.8041 0.8121 1.6485 0.8072 0.8099 0.8080 1.6485 0.8132 1.6490 0.8133 0.8039 0.8049 1.6479 0.8121 1.6516 0.8041 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8061 0.6425 0.1691 0.1663 0.8080 0.6418 0.8043 0.1704 0.1711 0.6409 0.8051 0.1722 0.6419 0.8047 0.6428 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003977484 -381.362713436150 0.45327 -0.05688 0.39639 -0.19014 0.03924 -0.15090 0.30146 -0.03852 0.26294 0.49903 1.26843 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:-.4565,.8595,2.0214;-.1193,.6884,2.9013;-.8388,.0062,1.7019;-1.0284,-2.251,1.4647;-.6322,-1.5761,-1.4683;.051,-.885,-1.6511;1.1494,.3415,-1.916;1.1968,.929,-1.1217;-1.3388,-1.411,-2.0941;2.0418,.0205,-2.0526;-1.3874,-1.4531,1.0746;-1.148,-1.5015,.1163;1.2668,1.8503,.2642;.9535,2.7417,.1029;.6549,1.4776,.9455; 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 207.5111928993 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 3.088e-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 0.006 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:-.4565,.8595,2.0214;-.1193,.6884,2.9013;-.8388,.0062,1.7019;-1.0284,-2.251,1.4647;-.6322,-1.5761,-1.4683;.051,-.885,-1.6511;1.1494,.3415,-1.916;1.1968,.929,-1.1217;-1.3388,-1.411,-2.0941;2.0418,.0205,-2.0526;-1.3874,-1.4531,1.0746;-1.148,-1.5015,.1163;1.2668,1.8503,.2642;.9535,2.7417,.1029;.6549,1.4776,.9455; -381.39483723 207.51119290 -588.90603013 -939.00620192 350.10017179 -760.56932129 379.17448407 2.00585576 25.000002734806 25.000002734806 50.000005469612 -25.066441475699 -2.231667119438 -27.298108595138 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 -529.9200 -529.8982 -529.8739 -529.8585 -529.8543 -30.3490 -30.0317 -30.0203 -29.4990 -29.4638 -16.0683 -15.9212 -15.8869 -15.8539 -15.7951 -13.0390 -12.9682 -11.7600 -11.6627 -10.9314 -9.8864 -9.7849 -9.7424 -9.7274 -9.6207 3.2214 4.0558 4.1438 4.9331 4.9634 7.5611 8.8863 8.9501 10.3718 10.4162 22.6423 23.0633 23.5025 23.6290 24.3711 25.0851 25.6298 26.0281 26.1738 27.0247 27.4337 27.7778 27.8529 28.8434 29.1103 31.7516 31.9385 32.7677 33.1501 33.2817 33.3506 33.8122 34.1312 36.4408 36.6048 47.6785 47.8234 48.3773 48.5090 48.6558 48.8020 48.8682 48.9391 48.9795 48.9912 49.1759 49.2042 49.7530 49.7934 49.8784 52.5487 52.7027 53.5939 54.4058 54.4447 68.6095 69.3782 69.5676 69.6101 70.1399 74.8560 75.9353 76.0929 77.1758 77.2786 688.6609 688.7196 695.2675 695.4315 696.1867 -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 -0.879285 0.415817 0.464583 0.414413 -0.881442 0.461607 -0.880358 0.461285 0.419486 0.418274 -0.878617 0.462239 -0.879535 0.419056 0.462478 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 0.5842 0.5354 0.5856 8.8814 0.5384 8.8804 0.5387 0.5805 0.5817 8.8786 0.5378 8.8795 0.5809 0.5375 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 0.4158 0.4646 0.4144 -0.8814 0.4616 -0.8804 0.4613 0.4195 0.4183 -0.8786 0.4622 -0.8795 0.4191 0.4625 1.6485 0.8072 0.8099 0.8080 1.6485 0.8132 1.6490 0.8133 0.8040 0.8049 1.6479 0.8121 1.6516 0.8041 0.8121 1.6485 0.8072 0.8099 0.8080 1.6485 0.8132 1.6490 0.8133 0.8040 0.8049 1.6479 0.8121 1.6516 0.8041 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8061 0.6425 0.1690 0.1663 0.8080 0.6418 0.8043 0.1704 0.1711 0.6409 0.8051 0.1722 0.6419 0.8046 0.6428 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003977380 -381.362716101304 0.45330 -0.05682 0.39648 -0.19093 0.03944 -0.15149 0.30072 -0.03840 0.26232 0.49895 1.26824 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:-.4565,.8595,2.0214;-.1193,.6884,2.9013;-.8388,.0062,1.7019;-1.0284,-2.251,1.4647;-.6322,-1.5761,-1.4683;.051,-.885,-1.6511;1.1494,.3415,-1.916;1.1968,.929,-1.1217;-1.3388,-1.411,-2.0941;2.0418,.0205,-2.0526;-1.3874,-1.4531,1.0746;-1.148,-1.5015,.1163;1.2668,1.8503,.2642;.9535,2.7417,.1029;.6549,1.4776,.9455; 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 207.5111928993 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 3.088e-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 0.010 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:-.4565,.8595,2.0214;-.1193,.6884,2.9013;-.8388,.0062,1.7019;-1.0284,-2.251,1.4647;-.6322,-1.5761,-1.4683;.051,-.885,-1.6511;1.1494,.3415,-1.916;1.1968,.929,-1.1217;-1.3388,-1.411,-2.0941;2.0418,.0205,-2.0526;-1.3874,-1.4531,1.0746;-1.148,-1.5015,.1163;1.2668,1.8503,.2642;.9535,2.7417,.1029;.6549,1.4776,.9455; -381.39483801 207.51119290 -588.90603091 -939.00618046 350.10014955 -760.56932384 379.17448583 2.00585575 25.000002733508 25.000002733508 50.000005467015 -25.066440578484 -2.231666886177 -27.298107464661 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 -529.9184 -529.8975 -529.8751 -529.8589 -529.8550 -30.3490 -30.0316 -30.0204 -29.4988 -29.4640 -16.0681 -15.9213 -15.8868 -15.8541 -15.7951 -13.0390 -12.9682 -11.7600 -11.6627 -10.9314 -9.8861 -9.7849 -9.7425 -9.7275 -9.6206 3.2214 4.0558 4.1437 4.9330 4.9634 7.5611 8.8864 8.9501 10.3719 10.4161 22.6424 23.0633 23.5025 23.6289 24.3712 25.0851 25.6300 26.0282 26.1737 27.0247 27.4337 27.7778 27.8528 28.8434 29.1105 31.7517 31.9385 32.7676 33.1500 33.2817 33.3508 33.8121 34.1312 36.4408 36.6048 47.6786 47.8233 48.3774 48.5090 48.6560 48.8020 48.8682 48.9391 48.9796 48.9912 49.1760 49.2040 49.7530 49.7935 49.8783 52.5488 52.7027 53.5940 54.4057 54.4447 68.6096 69.3782 69.5675 69.6100 70.1400 74.8561 75.9353 76.0928 77.1759 77.2785 688.6607 688.7198 695.2674 695.4318 696.1866 -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 -0.879280 0.415811 0.464579 0.414418 -0.881433 0.461600 -0.880367 0.461289 0.419486 0.418278 -0.878608 0.462222 -0.879534 0.419052 0.462487 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 0.5842 0.5354 0.5856 8.8814 0.5384 8.8804 0.5387 0.5805 0.5817 8.8786 0.5378 8.8795 0.5809 0.5375 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 0.4158 0.4646 0.4144 -0.8814 0.4616 -0.8804 0.4613 0.4195 0.4183 -0.8786 0.4622 -0.8795 0.4191 0.4625 1.6485 0.8072 0.8099 0.8080 1.6485 0.8133 1.6490 0.8133 0.8039 0.8049 1.6480 0.8121 1.6516 0.8041 0.8121 1.6485 0.8072 0.8099 0.8080 1.6485 0.8133 1.6490 0.8133 0.8039 0.8049 1.6480 0.8121 1.6516 0.8041 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8061 0.6426 0.1690 0.1663 0.8080 0.6418 0.8043 0.1704 0.1711 0.6409 0.8051 0.1722 0.6419 0.8046 0.6428 0 1 0 2 0 14 2 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 7 12 10 11 12 13 12 14 -0.003977380 -381.362716885296 0.45330 -0.05681 0.39649 -0.19093 0.03946 -0.15146 0.30072 -0.03837 0.26235 0.49897 1.26828