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:1.898,-1.1777,.3202;1.8606,-.2372,.0141;2.568,-1.2021,1.005;-1.6452,-.8487,.3308;-.5757,-1.9583,.9736;.3499,-1.7221,.7229;1.754,1.3554,-.4625;2.1511,1.483,-1.3255;-.5884,-1.967,1.9342;.8006,1.6002,-.5704;-2.2435,-.1781,-.0843;-2.6752,-.6312,-.8118;-.8103,1.931,-.814;-1.1336,2.6482,-.2661;-1.363,1.1438,-.5771; 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 207.4791647229 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 3.089e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.898,-1.1777,.3202;1.8606,-.2372,.0141;2.568,-1.2021,1.005;-1.6452,-.8487,.3308;-.5757,-1.9583,.9736;.3499,-1.7221,.7229;1.754,1.3554,-.4625;2.1511,1.483,-1.3255;-.5884,-1.967,1.9342;.8006,1.6002,-.5704;-2.2435,-.1781,-.0843;-2.6752,-.6312,-.8118;-.8103,1.931,-.814;-1.1336,2.6482,-.2661;-1.363,1.1438,-.5771; -381.39483285 207.47916472 -588.87399758 -938.93941827 350.06542069 -760.55062435 379.15579150 2.00590533 24.999987947008 24.999987947008 49.999975894016 -25.063752172828 -2.231437562479 -27.295189735307 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 -529.9475 -529.8978 -529.8877 -529.8846 -529.8508 -30.3451 -30.0389 -30.0068 -29.4917 -29.4614 -16.0375 -15.9256 -15.8864 -15.8557 -15.8056 -13.0450 -12.9358 -11.7642 -11.6878 -10.9517 -9.8685 -9.7871 -9.7458 -9.7263 -9.6440 3.1995 4.0397 4.1281 4.9247 4.9431 7.5326 8.8576 8.9404 10.3280 10.3979 22.7393 23.0762 23.5713 23.6785 24.1380 25.0688 25.4629 26.1118 26.2393 26.9627 27.2446 27.7531 27.8576 28.9072 29.2512 31.6423 31.9852 32.6422 33.1279 33.2255 33.4302 33.8470 34.0965 36.5028 36.5758 47.6473 47.8361 48.3974 48.5073 48.6584 48.7923 48.8666 48.9002 48.9584 49.0181 49.1778 49.1906 49.7266 49.7903 49.8788 52.5264 52.6531 53.5823 54.3808 54.4486 68.4968 69.3493 69.5103 69.5798 70.0713 74.8150 75.8799 76.0512 77.0476 77.2413 688.6103 688.7062 695.2084 695.4628 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 -0.880525 0.460249 0.414337 0.461924 -0.874631 0.464055 -0.880507 0.418678 0.414672 0.462304 -0.880656 0.420119 -0.880696 0.418471 0.462205 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 8.8805 0.5398 0.5857 0.5381 8.8746 0.5359 8.8805 0.5813 0.5853 0.5377 8.8807 0.5799 8.8807 0.5815 0.5378 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 -0.8805 0.4602 0.4143 0.4619 -0.8746 0.4641 -0.8805 0.4187 0.4147 0.4623 -0.8807 0.4201 -0.8807 0.4185 0.4622 1.6433 0.8141 0.8082 0.8125 1.6551 0.8101 1.6500 0.8045 0.8081 0.8124 1.6504 0.8036 1.6494 0.8047 0.8126 1.6433 0.8141 0.8082 0.8125 1.6551 0.8101 1.6500 0.8045 0.8081 0.8124 1.6504 0.8036 1.6494 0.8047 0.8126 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6409 0.8078 0.1626 0.1728 0.1702 0.6420 0.6465 0.8071 0.8048 0.6400 0.1724 0.8038 0.1725 0.8049 0.6397 0 1 0 2 0 5 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.003983061 -381.362695649715 0.23309 -0.06155 0.17155 0.26829 -0.03974 0.22854 0.49122 -0.06972 0.42150 0.50924 1.29437 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:1.8966,-1.1776,.3215;1.8613,-.2383,.0133;2.5669,-1.2014,1.0053;-1.6454,-.849,.3321;-.5738,-1.9573,.9712;.3542,-1.7252,.7267;1.7538,1.355,-.4627;2.1503,1.4845,-1.3256;-.5941,-1.9689,1.9294;.8019,1.6029,-.5715;-2.2418,-.178,-.0824;-2.6743,-.631,-.8079;-.81,1.9298,-.8145;-1.1335,2.6483,-.269;-1.3647,1.1455,-.5765; 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 207.5856972421 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 3.081e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.8966,-1.1776,.3215;1.8613,-.2383,.0133;2.5669,-1.2014,1.0053;-1.6454,-.849,.3321;-.5738,-1.9573,.9712;.3542,-1.7252,.7267;1.7538,1.355,-.4627;2.1503,1.4845,-1.3256;-.5941,-1.9689,1.9294;.8019,1.6029,-.5715;-2.2418,-.178,-.0824;-2.6743,-.631,-.8079;-.81,1.9298,-.8145;-1.1335,2.6483,-.269;-1.3647,1.1455,-.5765; -381.39485224 207.58569724 -588.98054948 -939.15049457 350.16994509 -760.56601657 379.17116433 2.00586460 24.999987548123 24.999987548123 49.999975096247 -25.065852247036 -2.231635741708 -27.297487988744 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 -529.9296 -529.8859 -529.8824 -529.8806 -529.8503 -30.3514 -30.0436 -30.0141 -29.4973 -29.4671 -16.0403 -15.9286 -15.8841 -15.8585 -15.8160 -13.0466 -12.9375 -11.7624 -11.6917 -10.9476 -9.8676 -9.7849 -9.7432 -9.7276 -9.6396 3.2134 4.0523 4.1389 4.9363 4.9545 7.5553 8.8720 8.9544 10.3570 10.4152 22.7376 23.0675 23.5755 23.6732 24.1449 25.0835 25.4684 26.1292 26.2583 26.9709 27.2377 27.7698 27.8725 28.9199 29.2577 31.6272 32.0044 32.6292 33.1598 33.2524 33.4546 33.8573 34.1055 36.5070 36.5958 47.6636 47.8373 48.3938 48.5022 48.6625 48.7947 48.8672 48.8989 48.9634 49.0183 49.1784 49.1921 49.7366 49.7957 49.8831 52.5270 52.6431 53.5996 54.3814 54.4534 68.5675 69.4045 69.5512 69.6138 70.1126 74.8248 75.9072 76.0799 77.1539 77.3194 688.6370 688.7247 695.2248 695.4729 696.1842 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 -0.880427 0.460527 0.414407 0.462082 -0.875270 0.464335 -0.880445 0.418511 0.414758 0.462388 -0.880936 0.420086 -0.880787 0.418340 0.462431 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8804 0.5395 0.5856 0.5379 8.8753 0.5357 8.8804 0.5815 0.5852 0.5376 8.8809 0.5799 8.8808 0.5817 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 -0.8804 0.4605 0.4144 0.4621 -0.8753 0.4643 -0.8804 0.4185 0.4148 0.4624 -0.8809 0.4201 -0.8808 0.4183 0.4624 1.6435 0.8139 0.8081 0.8125 1.6543 0.8098 1.6500 0.8046 0.8079 0.8124 1.6500 0.8035 1.6492 0.8048 0.8124 1.6435 0.8139 0.8081 0.8125 1.6543 0.8098 1.6500 0.8046 0.8079 0.8124 1.6500 0.8035 1.6492 0.8048 0.8124 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6410 0.8078 0.1629 0.1725 0.1702 0.6421 0.6459 0.8069 0.8050 0.6403 0.1721 0.8038 0.1721 0.8050 0.6400 0 1 0 2 0 5 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.003983275 -381.362720271625 0.22736 -0.05748 0.16988 0.26930 -0.03989 0.22940 0.49105 -0.06909 0.42196 0.50945 1.29491 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:1.896,-1.1782,.325;1.8599,-.2404,.0135;2.5659,-1.1987,1.0088;-1.6423,-.8459,.3332;-.5723,-1.9587,.9673;.3557,-1.7248,.7239;1.7554,1.3554,-.4626;2.1462,1.4866,-1.3278;-.5978,-1.9727,1.9239;.8027,1.6007,-.5684;-2.2416,-.1762,-.0778;-2.6746,-.6301,-.8016;-.8095,1.93,-.8176;-1.1354,2.6476,-.2729;-1.3609,1.1447,-.5778; 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 207.6128521712 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 0.007 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:1.896,-1.1782,.325;1.8599,-.2404,.0135;2.5659,-1.1987,1.0088;-1.6423,-.8459,.3332;-.5723,-1.9587,.9673;.3557,-1.7248,.7239;1.7554,1.3554,-.4626;2.1462,1.4866,-1.3278;-.5978,-1.9727,1.9239;.8027,1.6007,-.5684;-2.2416,-.1762,-.0778;-2.6746,-.6301,-.8016;-.8095,1.93,-.8176;-1.1354,2.6476,-.2729;-1.3609,1.1447,-.5778; -381.39485509 207.61285217 -589.00770726 -939.19413749 350.18643023 -760.57385121 379.17899612 2.00584383 24.999987587840 24.999987587840 49.999975175680 -25.066862757240 -2.231711857452 -27.298574614691 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 -529.9204 -529.8872 -529.8855 -529.8836 -529.8611 -30.3601 -30.0493 -30.0257 -29.5045 -29.4781 -16.0580 -15.9383 -15.8854 -15.8574 -15.8239 -13.0507 -12.9450 -11.7607 -11.7029 -10.9566 -9.8700 -9.7883 -9.7493 -9.7305 -9.6452 3.2145 4.0555 4.1412 4.9388 4.9605 7.5505 8.8805 8.9542 10.3626 10.4031 22.7431 23.0594 23.5720 23.6610 24.1396 25.0960 25.4688 26.1344 26.2692 26.9750 27.2241 27.7724 27.8772 28.9500 29.2652 31.6267 32.0059 32.6406 33.1501 33.2568 33.4482 33.8527 34.1103 36.5113 36.6056 47.6729 47.8356 48.3801 48.4936 48.6600 48.7900 48.8609 48.8901 48.9566 49.0005 49.1698 49.1893 49.7399 49.7916 49.8758 52.5248 52.6407 53.5931 54.3866 54.4610 68.5794 69.4099 69.5415 69.6078 70.1171 74.8660 75.9457 76.0971 77.1482 77.2744 688.6420 688.7246 695.2421 695.4744 696.1733 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 -0.880337 0.460475 0.414820 0.461759 -0.875796 0.464581 -0.880160 0.418541 0.414977 0.462007 -0.880894 0.420092 -0.880613 0.418432 0.462117 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 8.8803 0.5395 0.5852 0.5382 8.8758 0.5354 8.8802 0.5815 0.5850 0.5380 8.8809 0.5799 8.8806 0.5816 0.5379 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 -0.8803 0.4605 0.4148 0.4618 -0.8758 0.4646 -0.8802 0.4185 0.4150 0.4620 -0.8809 0.4201 -0.8806 0.4184 0.4621 1.6439 0.8140 0.8078 0.8129 1.6538 0.8096 1.6505 0.8045 0.8077 0.8127 1.6501 0.8035 1.6495 0.8047 0.8128 1.6439 0.8140 0.8078 0.8129 1.6538 0.8096 1.6505 0.8045 0.8077 0.8127 1.6501 0.8035 1.6495 0.8047 0.8128 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6413 0.8075 0.1632 0.1723 0.1705 0.6422 0.6453 0.8067 0.8051 0.6409 0.1719 0.8039 0.1721 0.8050 0.6405 0 1 0 2 0 5 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.003985725 -381.362724730836 0.21945 -0.05161 0.16784 0.26824 -0.03990 0.22834 0.48818 -0.06729 0.42089 0.50740 1.28971 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:1.8968,-1.1782,.3262;1.8616,-.2405,.0148;2.5654,-1.1986,1.0115;-1.6411,-.8464,.333;-.5711,-1.96,.9647;.3577,-1.7247,.7249;1.7557,1.3554,-.4633;2.1462,1.4869,-1.3286;-.6002,-1.9786,1.922;.8035,1.6023,-.5693;-2.2415,-.1754,-.075;-2.6776,-.6286,-.7979;-.8097,1.9302,-.8192;-1.1361,2.6494,-.2765;-1.3623,1.1461,-.5782; 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 207.5762887552 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 3.090e-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:1.8968,-1.1782,.3262;1.8616,-.2405,.0148;2.5654,-1.1986,1.0115;-1.6411,-.8464,.333;-.5711,-1.96,.9647;.3577,-1.7247,.7249;1.7557,1.3554,-.4633;2.1462,1.4869,-1.3286;-.6002,-1.9786,1.922;.8035,1.6023,-.5693;-2.2415,-.1754,-.075;-2.6776,-.6286,-.7979;-.8097,1.9302,-.8192;-1.1361,2.6494,-.2765;-1.3623,1.1461,-.5782; -381.39485815 207.57628876 -588.97114690 -939.12564031 350.15449341 -760.56947032 379.17461217 2.00585547 24.999986960293 24.999986960293 49.999973920586 -25.066293817803 -2.231657230077 -27.297951047879 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 -529.9169 -529.8863 -529.8834 -529.8803 -529.8643 -30.3551 -30.0433 -30.0228 -29.4983 -29.4765 -16.0534 -15.9315 -15.8770 -15.8530 -15.8235 -13.0473 -12.9425 -11.7582 -11.7021 -10.9541 -9.8671 -9.7848 -9.7468 -9.7293 -9.6442 3.2142 4.0534 4.1398 4.9373 4.9564 7.5516 8.8795 8.9516 10.3660 10.4011 22.7463 23.0599 23.5705 23.6594 24.1437 25.0947 25.4740 26.1393 26.2691 26.9721 27.2159 27.7711 27.8800 28.9521 29.2603 31.6196 32.0044 32.6292 33.1539 33.2641 33.4489 33.8474 34.1114 36.5088 36.6035 47.6770 47.8297 48.3835 48.4957 48.6657 48.7957 48.8655 48.8933 48.9605 49.0025 49.1714 49.1917 49.7416 49.7918 49.8769 52.5277 52.6400 53.5987 54.3856 54.4608 68.5776 69.4073 69.5387 69.6048 70.1083 74.8479 75.9313 76.0836 77.1544 77.2763 688.6430 688.7206 695.2441 695.4695 696.1741 -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 -0.880115 0.460593 0.414798 0.461757 -0.875798 0.464616 -0.880106 0.418492 0.414864 0.462000 -0.880870 0.419924 -0.880591 0.418334 0.462101 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 8.8801 0.5394 0.5852 0.5382 8.8758 0.5354 8.8801 0.5815 0.5851 0.5380 8.8809 0.5801 8.8806 0.5817 0.5379 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 -0.8801 0.4606 0.4148 0.4618 -0.8758 0.4646 -0.8801 0.4185 0.4149 0.4620 -0.8809 0.4199 -0.8806 0.4183 0.4621 1.6443 0.8139 0.8078 0.8129 1.6536 0.8096 1.6505 0.8046 0.8078 0.8127 1.6500 0.8036 1.6494 0.8048 0.8128 1.6443 0.8139 0.8078 0.8129 1.6536 0.8096 1.6505 0.8046 0.8078 0.8127 1.6500 0.8036 1.6494 0.8048 0.8128 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6415 0.8075 0.1635 0.1720 0.1706 0.6421 0.6449 0.8067 0.8051 0.6412 0.1717 0.8040 0.1720 0.8051 0.6406 0 1 0 2 0 5 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.003983765 -381.362728029755 0.21370 -0.04867 0.16503 0.26919 -0.04053 0.22866 0.49000 -0.06741 0.42260 0.50805 1.29135 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:1.8968,-1.1782,.3262;1.8616,-.2405,.0148;2.5654,-1.1986,1.0115;-1.6411,-.8464,.333;-.5711,-1.96,.9647;.3577,-1.7247,.7249;1.7557,1.3554,-.4633;2.1462,1.4869,-1.3286;-.6002,-1.9786,1.922;.8035,1.6023,-.5693;-2.2415,-.1754,-.075;-2.6776,-.6286,-.7979;-.8097,1.9302,-.8192;-1.1361,2.6494,-.2765;-1.3623,1.1461,-.5782; 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 207.5762887552 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 3.090e-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 0.012 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:1.8968,-1.1782,.3262;1.8616,-.2405,.0148;2.5654,-1.1986,1.0115;-1.6411,-.8464,.333;-.5711,-1.96,.9647;.3577,-1.7247,.7249;1.7557,1.3554,-.4633;2.1462,1.4869,-1.3286;-.6002,-1.9786,1.922;.8035,1.6023,-.5693;-2.2415,-.1754,-.075;-2.6776,-.6286,-.7979;-.8097,1.9302,-.8192;-1.1361,2.6494,-.2765;-1.3623,1.1461,-.5782; -381.39487434 207.57628876 -588.97116309 -939.12663214 350.15546905 -760.57051584 379.17564150 2.00585278 24.999986960795 24.999986960795 49.999973921591 -25.066323500106 -2.231658340413 -27.297981840519 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 -529.9211 -529.8866 -529.8852 -529.8833 -529.8647 -30.3559 -30.0441 -30.0234 -29.4993 -29.4769 -16.0540 -15.9322 -15.8777 -15.8535 -15.8238 -13.0480 -12.9431 -11.7590 -11.7028 -10.9548 -9.8681 -9.7856 -9.7474 -9.7299 -9.6450 3.2140 4.0532 4.1395 4.9371 4.9561 7.5512 8.8791 8.9512 10.3654 10.4006 22.7460 23.0596 23.5703 23.6591 24.1434 25.0942 25.4735 26.1388 26.2686 26.9719 27.2156 27.7707 27.8796 28.9516 29.2599 31.6189 32.0038 32.6286 33.1531 33.2635 33.4481 33.8470 34.1108 36.5082 36.6031 47.6762 47.8293 48.3830 48.4951 48.6650 48.7952 48.8649 48.8928 48.9598 49.0022 49.1708 49.1911 49.7410 49.7912 49.8764 52.5270 52.6395 53.5981 54.3850 54.4603 68.5771 69.4067 69.5383 69.6043 70.1079 74.8473 75.9307 76.0831 77.1539 77.2758 688.6418 688.7185 695.2423 695.4678 696.1725 -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 -0.880116 0.460593 0.414801 0.461777 -0.875850 0.464634 -0.880107 0.418494 0.414890 0.462001 -0.880912 0.419946 -0.880603 0.418342 0.462110 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 8.8801 0.5394 0.5852 0.5382 8.8758 0.5354 8.8801 0.5815 0.5851 0.5380 8.8809 0.5801 8.8806 0.5817 0.5379 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 -0.8801 0.4606 0.4148 0.4618 -0.8758 0.4646 -0.8801 0.4185 0.4149 0.4620 -0.8809 0.4199 -0.8806 0.4183 0.4621 1.6443 0.8139 0.8078 0.8129 1.6535 0.8095 1.6505 0.8046 0.8078 0.8127 1.6499 0.8036 1.6494 0.8048 0.8128 1.6443 0.8139 0.8078 0.8129 1.6535 0.8095 1.6505 0.8046 0.8078 0.8127 1.6499 0.8036 1.6494 0.8048 0.8128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6415 0.8075 0.1635 0.1720 0.1706 0.6421 0.6449 0.8067 0.8051 0.6412 0.1717 0.8040 0.1720 0.8051 0.6406 0 1 0 2 0 5 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.003983765 -381.362744219626 0.21370 -0.04864 0.16506 0.26919 -0.04052 0.22867 0.49000 -0.06739 0.42262 0.50808 1.29142