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:.3986,.5515,2.1451;1.1792,.4458,2.6941;.1626,-.3514,1.8212;-.4423,-1.7426,.2007;-.7639,-1.513,-1.4204;-1.6959,-1.6226,-1.6185;-.2243,1.0056,-2.0679;.4965,1.1003,-2.6919;-.546,-.5863,-1.6881;.0591,1.5007,-1.2596;-.2015,-1.8544,1.1533;.4937,-2.5149,1.1625;.5814,2.2697,.1274;.5573,1.6346,.8852;-.0129,2.9803,.3744; 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 207.2355719662 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.097e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.011 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:.3986,.5515,2.1451;1.1792,.4458,2.6941;.1626,-.3514,1.8212;-.4423,-1.7426,.2007;-.7639,-1.513,-1.4204;-1.6959,-1.6226,-1.6185;-.2243,1.0056,-2.0679;.4965,1.1003,-2.6919;-.546,-.5863,-1.6881;.0591,1.5007,-1.2596;-.2015,-1.8544,1.1533;.4937,-2.5149,1.1625;.5814,2.2697,.1274;.5573,1.6346,.8852;-.0129,2.9803,.3744; -381.39482681 207.23557197 -588.63039878 -938.46859381 349.83819504 -760.55886073 379.16403392 2.00588345 25.000013996712 25.000013996712 50.000027993425 -25.064853843720 -2.231413645897 -27.296267489617 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 -529.8943 -529.8776 -529.8611 -529.8463 -30.3361 -30.0223 -30.0082 -29.4890 -29.4583 -16.0522 -15.9090 -15.8684 -15.8427 -15.7845 -13.0319 -12.9541 -11.7562 -11.6665 -10.9275 -9.8770 -9.7784 -9.7447 -9.7204 -9.6208 3.2168 4.0484 4.1382 4.9278 4.9541 7.5456 8.8743 8.9403 10.3517 10.4057 22.6816 23.0852 23.5107 23.6174 24.3660 25.0899 25.6371 26.0433 26.1668 27.0183 27.3945 27.7529 27.8208 28.9368 29.1437 31.7126 31.9132 32.6940 33.1413 33.2747 33.3434 33.8322 34.1511 36.4565 36.5763 47.6671 47.8192 48.3807 48.5151 48.6732 48.8111 48.8777 48.9438 48.9851 49.0024 49.1801 49.2048 49.7504 49.7942 49.8763 52.5564 52.7175 53.6064 54.4195 54.4544 68.5631 69.3567 69.5448 69.5751 70.0906 74.7956 75.8881 76.0691 77.1067 77.2144 688.6385 688.7081 695.2485 695.4202 696.1673 -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 -0.878398 0.415423 0.464444 0.461674 -0.880390 0.419021 -0.880185 0.418373 0.461655 0.461081 -0.879039 0.414202 -0.879213 0.462415 0.418935 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 8.8784 0.5846 0.5356 0.5383 8.8804 0.5810 8.8802 0.5816 0.5383 0.5389 8.8790 0.5858 8.8792 0.5376 0.5811 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 -0.8784 0.4154 0.4644 0.4617 -0.8804 0.4190 -0.8802 0.4184 0.4617 0.4611 -0.8790 0.4142 -0.8792 0.4624 0.4189 1.6493 0.8077 0.8100 0.8127 1.6500 0.8043 1.6492 0.8048 0.8130 0.8135 1.6466 0.8082 1.6521 0.8121 0.8042 1.6493 0.8077 0.8100 0.8127 1.6500 0.8043 1.6492 0.8048 0.8130 0.8135 1.6466 0.8082 1.6521 0.8121 0.8042 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8064 0.6438 0.1684 0.1650 0.1710 0.6418 0.8047 0.6422 0.8050 0.1706 0.6416 0.1718 0.8082 0.6435 0.8048 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 -0.003968469 -381.362726282914 0.55829 -0.07395 0.48434 -0.06215 0.02537 -0.03678 0.00397 0.00048 0.00444 0.48576 1.23469 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:.4003,.5515,2.1461;1.1817,.4438,2.6896;.1617,-.351,1.8232;-.4433,-1.7406,.2013;-.7636,-1.5131,-1.4213;-1.6947,-1.6241,-1.6192;-.2243,1.0063,-2.0683;.4985,1.0991,-2.6906;-.5464,-.5864,-1.6895;.0582,1.4998,-1.2591;-.2021,-1.8531,1.1538;.493,-2.5125,1.1623;.5801,2.2686,.1281;.5558,1.6351,.8866;-.0132,2.9799,.3746; 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 207.2602486665 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.100e-02 Time for diagonalization 0.003 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 0.015 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:.4003,.5515,2.1461;1.1817,.4438,2.6896;.1617,-.351,1.8232;-.4433,-1.7406,.2013;-.7636,-1.5131,-1.4213;-1.6947,-1.6241,-1.6192;-.2243,1.0063,-2.0683;.4985,1.0991,-2.6906;-.5464,-.5864,-1.6895;.0582,1.4998,-1.2591;-.2021,-1.8531,1.1538;.493,-2.5125,1.1623;.5801,2.2686,.1281;.5558,1.6351,.8866;-.0132,2.9799,.3746; -381.39482615 207.26024867 -588.65507482 -938.51185939 349.85678457 -760.56802517 379.17319902 2.00585914 25.000013971230 25.000013971230 50.000027942460 -25.066043432440 -2.231503496703 -27.297546929144 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 -529.9186 -529.8935 -529.8772 -529.8618 -529.8489 -30.3429 -30.0308 -30.0139 -29.4977 -29.4643 -16.0609 -15.9121 -15.8727 -15.8481 -15.7917 -13.0340 -12.9581 -11.7592 -11.6705 -10.9311 -9.8815 -9.7804 -9.7446 -9.7230 -9.6236 3.2216 4.0539 4.1436 4.9347 4.9626 7.5484 8.8751 8.9418 10.3539 10.4024 22.6780 23.0888 23.5143 23.6198 24.3657 25.0979 25.6352 26.0463 26.1703 27.0299 27.4070 27.7583 27.8216 28.9419 29.1466 31.7134 31.9133 32.6986 33.1349 33.2758 33.3464 33.8366 34.1550 36.4551 36.5901 47.6639 47.8198 48.3778 48.5120 48.6657 48.8086 48.8727 48.9382 48.9807 48.9984 49.1766 49.2007 49.7473 49.7920 49.8736 52.5536 52.7128 53.6069 54.4162 54.4567 68.5866 69.3836 69.5585 69.5796 70.1385 74.8081 75.8960 76.0744 77.1187 77.2109 688.6430 688.7107 695.2434 695.4195 696.1645 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 -0.878614 0.415615 0.464450 0.461614 -0.880458 0.419108 -0.880094 0.418341 0.461559 0.461131 -0.879137 0.414377 -0.879298 0.462461 0.418945 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 8.8786 0.5844 0.5356 0.5384 8.8805 0.5809 8.8801 0.5817 0.5384 0.5389 8.8791 0.5856 8.8793 0.5375 0.5811 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 -0.8786 0.4156 0.4644 0.4616 -0.8805 0.4191 -0.8801 0.4183 0.4616 0.4611 -0.8791 0.4144 -0.8793 0.4625 0.4189 1.6492 0.8074 0.8100 0.8128 1.6499 0.8042 1.6493 0.8048 0.8131 0.8135 1.6466 0.8080 1.6520 0.8121 0.8042 1.6492 0.8074 0.8100 0.8128 1.6499 0.8042 1.6493 0.8048 0.8131 0.8135 1.6466 0.8080 1.6520 0.8121 0.8042 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8062 0.6440 0.1683 0.1649 0.1710 0.6420 0.8046 0.6423 0.8051 0.1706 0.6417 0.1717 0.8080 0.6436 0.8048 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 -0.003969060 -381.362738400626 0.55797 -0.07344 0.48453 -0.06443 0.02522 -0.03921 0.00203 0.00108 0.00311 0.48612 1.23562 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:.4018,.5516,2.1488;1.1878,.4417,2.684;.1611,-.35,1.825;-.4442,-1.7387,.2016;-.7631,-1.513,-1.4224;-1.6935,-1.6262,-1.6215;-.2238,1.0068,-2.0692;.5012,1.0973,-2.6894;-.5468,-.5862,-1.6907;.0575,1.4997,-1.2594;-.204,-1.8507,1.1542;.4912,-2.5095,1.1638;.5777,2.2676,.1292;.5538,1.6339,.8872;-.0151,2.9789,.3764; 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 207.2638858961 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:.4018,.5516,2.1488;1.1878,.4417,2.684;.1611,-.35,1.825;-.4442,-1.7387,.2016;-.7631,-1.513,-1.4224;-1.6935,-1.6262,-1.6215;-.2238,1.0068,-2.0692;.5012,1.0973,-2.6894;-.5468,-.5862,-1.6907;.0575,1.4997,-1.2594;-.204,-1.8507,1.1542;.4912,-2.5095,1.1638;.5777,2.2676,.1292;.5538,1.6339,.8872;-.0151,2.9789,.3764; -381.39482285 207.26388590 -588.65870874 -938.51440649 349.85569775 -760.57134056 379.17651771 2.00585032 25.000014321737 25.000014321737 50.000028643474 -25.066466668907 -2.231528875276 -27.297995544183 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 -529.9168 -529.8940 -529.8783 -529.8623 -529.8524 -30.3465 -30.0345 -30.0178 -29.5020 -29.4680 -16.0625 -15.9140 -15.8750 -15.8530 -15.7969 -13.0344 -12.9594 -11.7612 -11.6740 -10.9354 -9.8833 -9.7820 -9.7454 -9.7248 -9.6263 3.2217 4.0540 4.1449 4.9363 4.9653 7.5465 8.8742 8.9423 10.3532 10.4000 22.6743 23.0936 23.5170 23.6224 24.3595 25.1018 25.6333 26.0473 26.1720 27.0345 27.4147 27.7606 27.8184 28.9421 29.1494 31.7159 31.9099 32.6969 33.1290 33.2733 33.3448 33.8393 34.1535 36.4543 36.5980 47.6633 47.8190 48.3766 48.5105 48.6604 48.8065 48.8693 48.9349 48.9758 48.9950 49.1743 49.1966 49.7440 49.7898 49.8706 52.5536 52.7072 53.6073 54.4131 54.4612 68.5876 69.3910 69.5556 69.5869 70.1503 74.8174 75.9014 76.0768 77.1149 77.2072 688.6435 688.7116 695.2421 695.4205 696.1616 -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 -0.878381 0.415557 0.464359 0.461582 -0.880535 0.419172 -0.879985 0.418320 0.461487 0.461153 -0.879081 0.414421 -0.879425 0.462346 0.419010 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 8.8784 0.5844 0.5356 0.5384 8.8805 0.5808 8.8800 0.5817 0.5385 0.5388 8.8791 0.5856 8.8794 0.5377 0.5810 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 -0.8784 0.4156 0.4644 0.4616 -0.8805 0.4192 -0.8800 0.4183 0.4615 0.4612 -0.8791 0.4144 -0.8794 0.4623 0.4190 1.6496 0.8074 0.8100 0.8129 1.6498 0.8041 1.6495 0.8048 0.8132 0.8135 1.6467 0.8080 1.6518 0.8123 0.8042 1.6496 0.8074 0.8100 0.8129 1.6498 0.8041 1.6495 0.8048 0.8132 0.8135 1.6467 0.8080 1.6518 0.8123 0.8042 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8063 0.6441 0.1685 0.1649 0.1709 0.6421 0.8046 0.6424 0.8051 0.1707 0.6418 0.1716 0.8080 0.6436 0.8048 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 -0.003969550 -381.362741436809 0.56225 -0.07452 0.48773 -0.06988 0.02565 -0.04423 -0.00333 0.00194 -0.00139 0.48973 1.24479 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:.4018,.5516,2.1488;1.1878,.4417,2.684;.1611,-.35,1.825;-.4442,-1.7387,.2016;-.7631,-1.513,-1.4224;-1.6935,-1.6262,-1.6215;-.2238,1.0068,-2.0692;.5012,1.0973,-2.6894;-.5468,-.5862,-1.6907;.0575,1.4997,-1.2594;-.204,-1.8507,1.1542;.4912,-2.5095,1.1638;.5777,2.2676,.1292;.5538,1.6339,.8872;-.0151,2.9789,.3764; 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 207.2638858961 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 0.010 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:.4018,.5516,2.1488;1.1878,.4417,2.684;.1611,-.35,1.825;-.4442,-1.7387,.2016;-.7631,-1.513,-1.4224;-1.6935,-1.6262,-1.6215;-.2238,1.0068,-2.0692;.5012,1.0973,-2.6894;-.5468,-.5862,-1.6907;.0575,1.4997,-1.2594;-.204,-1.8507,1.1542;.4912,-2.5095,1.1638;.5777,2.2676,.1292;.5538,1.6339,.8872;-.0151,2.9789,.3764; -381.39480873 207.26388590 -588.65869463 -938.51353429 349.85483967 -760.57042723 379.17561850 2.00585267 25.000014321752 25.000014321752 50.000028643505 -25.066440732449 -2.231527901496 -27.297968633945 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 -529.9151 -529.8911 -529.8780 -529.8610 -529.8500 -30.3459 -30.0340 -30.0171 -29.5012 -29.4675 -16.0619 -15.9136 -15.8743 -15.8527 -15.7963 -13.0338 -12.9588 -11.7607 -11.6733 -10.9348 -9.8825 -9.7812 -9.7451 -9.7241 -9.6255 3.2220 4.0541 4.1451 4.9365 4.9655 7.5469 8.8745 8.9427 10.3538 10.4004 22.6746 23.0939 23.5172 23.6227 24.3598 25.1022 25.6337 26.0478 26.1723 27.0349 27.4152 27.7610 27.8187 28.9424 29.1499 31.7164 31.9105 32.6974 33.1295 33.2739 33.3455 33.8397 34.1541 36.4549 36.5985 47.6639 47.8195 48.3771 48.5110 48.6609 48.8070 48.8698 48.9354 48.9764 48.9956 49.1749 49.1970 49.7446 49.7904 49.8711 52.5540 52.7077 53.6079 54.4136 54.4618 68.5881 69.3916 69.5558 69.5872 70.1508 74.8179 75.9017 76.0774 77.1155 77.2076 688.6447 688.7134 695.2433 695.4223 696.1630 -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 -0.878365 0.415546 0.464351 0.461570 -0.880522 0.419164 -0.879986 0.418318 0.461483 0.461150 -0.879053 0.414407 -0.879390 0.462335 0.418992 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 8.8784 0.5845 0.5356 0.5384 8.8805 0.5808 8.8800 0.5817 0.5385 0.5389 8.8791 0.5856 8.8794 0.5377 0.5810 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 -0.8784 0.4155 0.4644 0.4616 -0.8805 0.4192 -0.8800 0.4183 0.4615 0.4611 -0.8791 0.4144 -0.8794 0.4623 0.4190 1.6497 0.8074 0.8101 0.8129 1.6498 0.8041 1.6495 0.8048 0.8132 0.8135 1.6467 0.8080 1.6518 0.8123 0.8042 1.6497 0.8074 0.8101 0.8129 1.6498 0.8041 1.6495 0.8048 0.8132 0.8135 1.6467 0.8080 1.6518 0.8123 0.8042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8063 0.6441 0.1685 0.1649 0.1709 0.6422 0.8046 0.6424 0.8051 0.1707 0.6418 0.1716 0.8080 0.6436 0.8048 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 -0.003969550 -381.362727322148 0.56225 -0.07451 0.48773 -0.06988 0.02564 -0.04424 -0.00333 0.00194 -0.00138 0.48974 1.24482