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:-.2801,.7358,2.116;-.7132,-.0733,1.7472;.2364,.4346,2.8645;-1.1054,-1.5354,.1401;-.6801,-1.5714,-1.4745;-.2837,-2.3882,-1.7821;1.0982,.365,-1.9456;1.1013,.9756,-1.1677;-.0361,-.856,-1.6943;2.0087,.0861,-2.052;-1.3819,-1.4465,1.0844;-2.3387,-1.3916,1.0663;1.143,1.9168,.2086;.7297,2.7719,.0816;.6399,1.4838,.9414; 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 207.3407638140 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 3.091e-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 0.023 sec Total time needed 0.027 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:-.2801,.7358,2.116;-.7132,-.0733,1.7472;.2364,.4346,2.8645;-1.1054,-1.5354,.1401;-.6801,-1.5714,-1.4745;-.2837,-2.3882,-1.7821;1.0982,.365,-1.9456;1.1013,.9756,-1.1677;-.0361,-.856,-1.6943;2.0087,.0861,-2.052;-1.3819,-1.4465,1.0844;-2.3387,-1.3916,1.0663;1.143,1.9168,.2086;.7297,2.7719,.0816;.6399,1.4838,.9414; -381.39480998 207.34076381 -588.73557379 -938.67221365 349.93663986 -760.56729967 379.17248969 2.00586097 25.000007111396 25.000007111396 50.000014222791 -25.066259822557 -2.231554596388 -27.297814418945 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 -529.9182 -529.9075 -529.8673 -529.8588 -529.8362 -30.3427 -30.0284 -30.0132 -29.4984 -29.4590 -16.0553 -15.9185 -15.8945 -15.8569 -15.7861 -13.0346 -12.9584 -11.7563 -11.6579 -10.9212 -9.8790 -9.7865 -9.7400 -9.7271 -9.6141 3.2223 4.0544 4.1438 4.9313 4.9667 7.5545 8.8858 8.9447 10.3633 10.4178 22.6548 23.0961 23.5216 23.6278 24.3591 25.0927 25.6354 26.0326 26.1677 27.0124 27.4457 27.7582 27.8283 28.8913 29.1082 31.7530 31.9309 32.7468 33.1619 33.2735 33.3412 33.8091 34.1492 36.4397 36.5950 47.6638 47.8211 48.3846 48.5176 48.6650 48.8008 48.8678 48.9438 48.9861 48.9981 49.1782 49.2025 49.7516 49.7914 49.8805 52.5711 52.7162 53.6051 54.4262 54.4491 68.5747 69.3683 69.5635 69.6258 70.1157 74.8301 75.9103 76.0905 77.1308 77.2643 688.6472 688.7175 695.2505 695.4042 696.1676 -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 -0.881077 0.461629 0.418295 0.462895 -0.878757 0.415462 -0.878739 0.461968 0.464269 0.414050 -0.879463 0.419328 -0.881200 0.419426 0.461914 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 8.8811 0.5384 0.5817 0.5371 8.8788 0.5845 8.8787 0.5380 0.5357 0.5860 8.8795 0.5807 8.8812 0.5806 0.5381 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 -0.8811 0.4616 0.4183 0.4629 -0.8788 0.4155 -0.8787 0.4620 0.4643 0.4140 -0.8795 0.4193 -0.8812 0.4194 0.4619 1.6479 0.8130 0.8049 0.8118 1.6489 0.8076 1.6473 0.8124 0.8102 0.8083 1.6519 0.8039 1.6490 0.8040 0.8129 1.6479 0.8130 0.8049 0.8118 1.6489 0.8076 1.6473 0.8124 0.8102 0.8083 1.6519 0.8039 1.6490 0.8040 0.8129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6407 0.8050 0.1703 0.1721 0.1679 0.6435 0.8065 0.6440 0.6420 0.1653 0.8083 0.1706 0.8044 0.8043 0.6422 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003970655 -381.362719261378 0.36690 -0.06517 0.30173 -0.40953 0.04575 -0.36378 0.13936 -0.01107 0.12829 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:-.2809,.7361,2.1147;-.7154,-.0721,1.7454;.2373,.4324,2.8614;-1.1037,-1.5334,.1407;-.6815,-1.5699,-1.4744;-.2855,-2.3882,-1.7749;1.0977,.3652,-1.9444;1.1036,.975,-1.1661;-.0352,-.856,-1.6944;2.0084,.0895,-2.0552;-1.3823,-1.4497,1.0853;-2.3387,-1.3932,1.0638;1.145,1.9167,.2098;.7294,2.7705,.0806;.6399,1.4842,.9415; 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 207.3478622481 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 3.093e-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 0.020 sec Total time needed 0.024 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:-.2809,.7361,2.1147;-.7154,-.0721,1.7454;.2373,.4324,2.8614;-1.1037,-1.5334,.1407;-.6815,-1.5699,-1.4744;-.2855,-2.3882,-1.7749;1.0977,.3652,-1.9444;1.1036,.975,-1.1661;-.0352,-.856,-1.6944;2.0084,.0895,-2.0552;-1.3823,-1.4497,1.0853;-2.3387,-1.3932,1.0638;1.145,1.9167,.2098;.7294,2.7705,.0806;.6399,1.4842,.9415; -381.39482840 207.34786225 -588.74269065 -938.68079875 349.93810810 -760.56870683 379.17387843 2.00585734 25.000007264954 25.000007264954 50.000014529909 -25.066322866606 -2.231569682646 -27.297892549251 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 -529.9177 -529.9051 -529.8746 -529.8640 -529.8444 -30.3468 -30.0328 -30.0179 -29.5022 -29.4640 -16.0591 -15.9185 -15.8870 -15.8561 -15.7915 -13.0366 -12.9649 -11.7595 -11.6671 -10.9305 -9.8818 -9.7867 -9.7436 -9.7280 -9.6195 3.2216 4.0550 4.1432 4.9339 4.9661 7.5503 8.8798 8.9430 10.3563 10.4110 22.6551 23.0867 23.5163 23.6202 24.3575 25.0958 25.6363 26.0387 26.1677 27.0227 27.4387 27.7655 27.8323 28.8942 29.1249 31.7411 31.9301 32.7404 33.1484 33.2693 33.3369 33.8179 34.1461 36.4488 36.5986 47.6630 47.8210 48.3779 48.5090 48.6601 48.7998 48.8654 48.9374 48.9770 48.9929 49.1744 49.1993 49.7474 49.7879 49.8752 52.5601 52.7027 53.6005 54.4177 54.4478 68.5884 69.3733 69.5554 69.6002 70.1431 74.8295 75.9053 76.0854 77.1170 77.2445 688.6414 688.7169 695.2486 695.4112 696.1664 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 -0.880870 0.461383 0.418399 0.462533 -0.878694 0.415583 -0.878770 0.461893 0.464312 0.414139 -0.879324 0.419255 -0.881042 0.419374 0.461830 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 8.8809 0.5386 0.5816 0.5375 8.8787 0.5844 8.8788 0.5381 0.5357 0.5859 8.8793 0.5807 8.8810 0.5806 0.5382 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 -0.8809 0.4614 0.4184 0.4625 -0.8787 0.4156 -0.8788 0.4619 0.4643 0.4141 -0.8793 0.4193 -0.8810 0.4194 0.4618 1.6482 0.8133 0.8048 0.8121 1.6492 0.8074 1.6473 0.8125 0.8101 0.8082 1.6521 0.8040 1.6492 0.8040 0.8129 1.6482 0.8133 0.8048 0.8121 1.6492 0.8074 1.6473 0.8125 0.8101 0.8082 1.6521 0.8040 1.6492 0.8040 0.8129 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6409 0.8050 0.1704 0.1722 0.1684 0.6435 0.8063 0.6438 0.6420 0.1653 0.8082 0.1707 0.8045 0.8044 0.6422 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003971955 -381.362734071204 0.36969 -0.06396 0.30572 -0.40619 0.04559 -0.36060 0.13375 -0.01114 0.12261 0.48840 1.24141 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:-.2817,.7362,2.1126;-.716,-.0731,1.7458;.2374,.4333,2.8589;-1.1069,-1.5342,.1395;-.6815,-1.5678,-1.4733;-.2845,-2.3875,-1.7687;1.0976,.3654,-1.9443;1.1037,.9741,-1.165;-.0351,-.854,-1.6942;2.009,.0928,-2.0577;-1.383,-1.4508,1.0849;-2.3396,-1.3959,1.0642;1.1474,1.9164,.2101;.7297,2.7691,.0802;.6414,1.4833,.941; 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 207.3776988198 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 3.092e-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 0.017 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:-.2817,.7362,2.1126;-.716,-.0731,1.7458;.2374,.4333,2.8589;-1.1069,-1.5342,.1395;-.6815,-1.5678,-1.4733;-.2845,-2.3875,-1.7687;1.0976,.3654,-1.9443;1.1037,.9741,-1.165;-.0351,-.854,-1.6942;2.009,.0928,-2.0577;-1.383,-1.4508,1.0849;-2.3396,-1.3959,1.0642;1.1474,1.9164,.2101;.7297,2.7691,.0802;.6414,1.4833,.941; -381.39484067 207.37769882 -588.77253949 -938.74046990 349.96793041 -760.56917515 379.17433448 2.00585616 25.000007173133 25.000007173133 50.000014346267 -25.066332446782 -2.231595847686 -27.297928294467 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 -529.9180 -529.9008 -529.8777 -529.8654 -529.8466 -30.3478 -30.0336 -30.0186 -29.5007 -29.4654 -16.0599 -15.9154 -15.8811 -15.8568 -15.7908 -13.0383 -12.9670 -11.7599 -11.6715 -10.9327 -9.8815 -9.7854 -9.7454 -9.7269 -9.6198 3.2220 4.0550 4.1433 4.9337 4.9658 7.5525 8.8810 8.9446 10.3632 10.4109 22.6518 23.0821 23.5125 23.6166 24.3574 25.0956 25.6318 26.0441 26.1695 27.0267 27.4291 27.7704 27.8347 28.9032 29.1289 31.7275 31.9358 32.7396 33.1484 33.2726 33.3407 33.8226 34.1475 36.4493 36.6011 47.6671 47.8211 48.3756 48.5057 48.6590 48.8017 48.8641 48.9347 48.9781 48.9933 49.1737 49.2007 49.7480 49.7901 49.8745 52.5510 52.6991 53.6002 54.4154 54.4439 68.5958 69.3798 69.5650 69.5938 70.1413 74.8320 75.9073 76.0901 77.1425 77.2489 688.6472 688.7175 695.2549 695.4198 696.1729 -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 -0.880733 0.461411 0.418346 0.462455 -0.878764 0.415613 -0.878908 0.461862 0.464547 0.414250 -0.879387 0.419077 -0.880875 0.419345 0.461762 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 8.8807 0.5386 0.5817 0.5375 8.8788 0.5844 8.8789 0.5381 0.5355 0.5858 8.8794 0.5809 8.8809 0.5807 0.5382 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 -0.8807 0.4614 0.4183 0.4625 -0.8788 0.4156 -0.8789 0.4619 0.4645 0.4142 -0.8794 0.4191 -0.8809 0.4193 0.4618 1.6484 0.8133 0.8048 0.8121 1.6492 0.8074 1.6472 0.8125 0.8099 0.8081 1.6519 0.8041 1.6495 0.8040 0.8129 1.6484 0.8133 0.8048 0.8121 1.6492 0.8074 1.6472 0.8125 0.8099 0.8081 1.6519 0.8041 1.6495 0.8040 0.8129 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6410 0.8050 0.1705 0.1721 0.1687 0.6432 0.8063 0.6435 0.6418 0.1654 0.8081 0.1709 0.8047 0.8044 0.6422 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003972875 -381.362735804038 0.36765 -0.06219 0.30546 -0.40857 0.04686 -0.36171 0.13664 -0.01226 0.12439 0.48950 1.24422 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:-.2817,.7362,2.1126;-.716,-.0731,1.7458;.2374,.4333,2.8589;-1.1069,-1.5342,.1395;-.6815,-1.5678,-1.4733;-.2845,-2.3875,-1.7687;1.0976,.3654,-1.9443;1.1037,.9741,-1.165;-.0351,-.854,-1.6942;2.009,.0928,-2.0577;-1.383,-1.4508,1.0849;-2.3396,-1.3959,1.0642;1.1474,1.9164,.2101;.7297,2.7691,.0802;.6414,1.4833,.941; 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 207.3776988198 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 3.092e-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:-.2817,.7362,2.1126;-.716,-.0731,1.7458;.2374,.4333,2.8589;-1.1069,-1.5342,.1395;-.6815,-1.5678,-1.4733;-.2845,-2.3875,-1.7687;1.0976,.3654,-1.9443;1.1037,.9741,-1.165;-.0351,-.854,-1.6942;2.009,.0928,-2.0577;-1.383,-1.4508,1.0849;-2.3396,-1.3959,1.0642;1.1474,1.9164,.2101;.7297,2.7691,.0802;.6414,1.4833,.941; -381.39483435 207.37769882 -588.77253317 -938.74007770 349.96754453 -760.56877511 379.17394075 2.00585719 25.000007172853 25.000007172853 50.000014345706 -25.066320937997 -2.231595417044 -27.297916355041 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 -529.9181 -529.8983 -529.8773 -529.8634 -529.8476 -30.3475 -30.0332 -30.0184 -29.5004 -29.4652 -16.0598 -15.9152 -15.8807 -15.8564 -15.7909 -13.0379 -12.9669 -11.7599 -11.6710 -10.9324 -9.8814 -9.7846 -9.7452 -9.7263 -9.6199 3.2220 4.0550 4.1434 4.9338 4.9658 7.5526 8.8812 8.9447 10.3634 10.4112 22.6518 23.0823 23.5126 23.6168 24.3575 25.0958 25.6319 26.0445 26.1697 27.0268 27.4291 27.7706 27.8349 28.9035 29.1291 31.7277 31.9360 32.7398 33.1487 33.2727 33.3410 33.8227 34.1478 36.4495 36.6012 47.6673 47.8213 48.3759 48.5061 48.6590 48.8020 48.8645 48.9348 48.9784 48.9935 49.1739 49.2010 49.7481 49.7904 49.8748 52.5513 52.6993 53.6004 54.4155 54.4441 68.5959 69.3801 69.5654 69.5940 70.1412 74.8322 75.9076 76.0903 77.1426 77.2492 688.6483 688.7177 695.2548 695.4210 696.1737 -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 -0.880733 0.461409 0.418343 0.462443 -0.878767 0.415613 -0.878924 0.461864 0.464550 0.414257 -0.879352 0.419060 -0.880850 0.419333 0.461753 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 8.8807 0.5386 0.5817 0.5376 8.8788 0.5844 8.8789 0.5381 0.5354 0.5857 8.8794 0.5809 8.8808 0.5807 0.5382 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 -0.8807 0.4614 0.4183 0.4624 -0.8788 0.4156 -0.8789 0.4619 0.4646 0.4143 -0.8794 0.4191 -0.8808 0.4193 0.4618 1.6484 0.8133 0.8048 0.8121 1.6492 0.8074 1.6471 0.8125 0.8099 0.8081 1.6519 0.8041 1.6495 0.8041 0.8129 1.6484 0.8133 0.8048 0.8121 1.6492 0.8074 1.6471 0.8125 0.8099 0.8081 1.6519 0.8041 1.6495 0.8041 0.8129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6410 0.8050 0.1705 0.1722 0.1687 0.6432 0.8063 0.6435 0.6418 0.1654 0.8081 0.1709 0.8047 0.8044 0.6422 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003972875 -381.362729488282 0.36765 -0.06213 0.30552 -0.40857 0.04688 -0.36170 0.13664 -0.01225 0.12439 0.48953 1.24429