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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3545,-2.2203,-1.067;1.1458,-2.0415,-.5275;-.375,-2.2931,-.4304;-2.6799,1.0802,-.227;-2.4082,-2.2087,1.199;2.2927,1.3921,-.1879;-2.0084,2.5751,.5712;-2.0219,2.4782,1.5266;.5802,1.6349,-.0414;.2716,1.1549,-.8378;-1.0671,2.5016,.3302;.4293,1.0114,.7112;-1.7417,-1.6557,.7879;-2.23,-.9647,.253;-2.8228,.2167,-.666;-2.2005,.2183,-1.4086;3.1993,1.006,-.1739;3.694,1.5313,.4569;-.3547,.0701,-2.1261;-.056,.1797,-3.0305;-.0482,-.829,-1.8238;.2181,-.1313,1.9746;1.0045,-.6798,1.8555;-.5252,-.7027,1.702;2.4789,-1.4366,.6227;3.2267,-2.0158,.7719;2.843,-.5737,.3075; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.6555150094 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 3.080e-02 Time for diagonalization 0.009 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 0.020 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3545,-2.2203,-1.067;1.1458,-2.0415,-.5275;-.375,-2.2931,-.4304;-2.6799,1.0802,-.227;-2.4082,-2.2087,1.199;2.2927,1.3921,-.1879;-2.0084,2.5751,.5712;-2.0219,2.4782,1.5266;.5802,1.6349,-.0414;.2716,1.1549,-.8378;-1.0671,2.5016,.3302;.4293,1.0114,.7112;-1.7417,-1.6557,.7879;-2.23,-.9647,.253;-2.8228,.2167,-.666;-2.2005,.2183,-1.4086;3.1993,1.006,-.1739;3.694,1.5313,.4569;-.3547,.0701,-2.1261;-.056,.1797,-3.0305;-.0482,-.829,-1.8238;.2181,-.1313,1.9746;1.0045,-.6798,1.8555;-.5252,-.7027,1.702;2.4789,-1.4366,.6227;3.2267,-2.0158,.7719;2.843,-.5737,.3075; -686.55012039 615.65551501 -1302.20563539 -2173.78654491 871.58090952 -1368.92664596 682.37652557 2.00611626 44.999868638197 44.999868638197 89.999737276393 -45.096821658349 -4.023111117835 -49.119932776184 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 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-11.7834 -11.1254 -10.4353 -10.2703 -10.2520 -10.1800 -9.9833 -9.8269 -9.7703 -9.7038 -9.5955 2.4374 3.4152 3.8338 3.9976 4.2352 5.5671 6.0381 6.1289 6.5141 7.8120 8.1065 8.3815 8.5963 9.0343 9.4081 9.5394 9.7014 9.9207 21.8939 22.2789 22.7590 22.9294 23.4079 24.0186 24.1521 24.3459 24.3915 24.9214 25.2861 25.3557 25.8038 26.0318 26.2937 26.6890 27.1363 27.4219 27.6747 27.8926 28.3451 28.6068 28.9714 29.2446 29.6819 30.0470 30.4100 31.2036 31.4458 31.8552 32.0606 32.4686 32.6057 32.9026 33.0000 33.8458 34.2175 34.8039 35.3563 36.3063 36.6789 37.1284 37.9196 39.0267 39.2618 46.5946 46.9301 48.1003 48.1854 48.2621 48.3386 48.4039 48.4307 48.4540 48.5010 48.5691 48.6170 48.6498 48.7503 48.7962 48.8041 48.8737 49.0289 49.0781 49.2011 49.2390 49.2787 49.4458 50.2031 50.4828 50.9039 51.4165 52.6621 53.2583 53.4947 53.6964 53.7917 54.2779 54.6320 54.8289 55.5012 66.9271 67.9537 68.3433 68.5381 68.7978 69.6899 69.8979 70.4981 71.6923 73.3898 73.5792 74.0415 74.4524 74.5086 75.2359 75.7235 76.0588 76.4689 687.3978 687.9379 690.4099 691.3561 693.9699 694.4506 695.3734 695.9586 696.8544 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.893601 0.446849 0.444111 0.449909 0.429154 0.459145 -0.854032 0.420196 -0.920193 0.450269 0.448098 0.443001 -0.891500 0.465022 -0.893629 0.444104 -0.869868 0.421272 -0.887723 0.430522 0.462628 -0.890903 0.435345 0.448346 -0.884348 0.427684 0.460141 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8936 0.5532 0.5559 0.5501 0.5708 0.5409 8.8540 0.5798 8.9202 0.5497 0.5519 0.5570 8.8915 0.5350 8.8936 0.5559 8.8699 0.5787 8.8877 0.5695 0.5374 8.8909 0.5647 0.5517 8.8843 0.5723 0.5399 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8936 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5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010934782 -686.478499574599 1.23958 -0.16047 1.07911 -0.73174 0.09912 -0.63262 0.72961 -0.14764 0.58197 1.37963 3.50673 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3559,-2.2178,-1.0678;1.1464,-2.0407,-.527;-.3742,-2.2938,-.4321;-2.6787,1.0792,-.2258;-2.4083,-2.2094,1.2002;2.2913,1.3933,-.188;-2.0081,2.5783,.5679;-2.0245,2.4823,1.5223;.5792,1.6348,-.0385;.2691,1.1565,-.8352;-1.0671,2.498,.3294;.4254,1.0111,.7135;-1.7423,-1.6578,.7868;-2.2302,-.9598,.2596;-2.8213,.2163,-.6654;-2.1983,.2187,-1.4076;3.1972,1.0056,-.174;3.6922,1.5301,.4575;-.3493,.0722,-2.1263;-.0534,.1789,-3.0318;-.0569,-.8329,-1.8265;.221,-.1331,1.9733;1.0066,-.6828,1.854;-.5237,-.703,1.7018;2.4795,-1.4364,.622;3.2267,-2.0176,.7699;2.8449,-.5725,.3103; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.7305358618 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 3.079e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.061 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3559,-2.2178,-1.0678;1.1464,-2.0407,-.527;-.3742,-2.2938,-.4321;-2.6787,1.0792,-.2258;-2.4083,-2.2094,1.2002;2.2913,1.3933,-.188;-2.0081,2.5783,.5679;-2.0245,2.4823,1.5223;.5792,1.6348,-.0385;.2691,1.1565,-.8352;-1.0671,2.498,.3294;.4254,1.0111,.7135;-1.7423,-1.6578,.7868;-2.2302,-.9598,.2596;-2.8213,.2163,-.6654;-2.1983,.2187,-1.4076;3.1972,1.0056,-.174;3.6922,1.5301,.4575;-.3493,.0722,-2.1263;-.0534,.1789,-3.0318;-.0569,-.8329,-1.8265;.221,-.1331,1.9733;1.0066,-.6828,1.854;-.5237,-.703,1.7018;2.4795,-1.4364,.622;3.2267,-2.0176,.7699;2.8449,-.5725,.3103; -686.55014177 615.73053586 -1302.28067763 -2173.93844123 871.65776360 -1368.92809051 682.37794874 2.00611420 44.999867447614 44.999867447614 89.999734895228 -45.097083197057 -4.023189640604 -49.120272837661 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 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1 24 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010936349 -686.478501851664 1.21857 -0.15266 1.06591 -0.73955 0.09941 -0.64014 0.73984 -0.15027 0.58957 1.37606 3.49766 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3548,-2.2165,-1.068;1.1458,-2.0406,-.5276;-.3748,-2.2931,-.4319;-2.6772,1.0793,-.2241;-2.4095,-2.2099,1.2028;2.2877,1.3932,-.1864;-2.0074,2.5808,.5637;-2.0268,2.4904,1.5179;.5748,1.6346,-.0367;.2687,1.1537,-.8334;-1.0662,2.4977,.3283;.4251,1.0101,.7157;-1.744,-1.6576,.79;-2.231,-.9643,.255;-2.8198,.216,-.6626;-2.1988,.2193,-1.4064;3.1937,1.0052,-.1732;3.6885,1.5288,.4594;-.3506,.071,-2.1273;-.053,.1802,-3.0318;-.0457,-.8288,-1.8235;.2245,-.1346,1.9722;1.0102,-.6841,1.8512;-.5208,-.7045,1.7031;2.4796,-1.4368,.6223;3.2274,-2.0189,.7667;2.8437,-.5731,.3071; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.8473465048 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 3.074e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3548,-2.2165,-1.068;1.1458,-2.0406,-.5276;-.3748,-2.2931,-.4319;-2.6772,1.0793,-.2241;-2.4095,-2.2099,1.2028;2.2877,1.3932,-.1864;-2.0074,2.5808,.5637;-2.0268,2.4904,1.5179;.5748,1.6346,-.0367;.2687,1.1537,-.8334;-1.0662,2.4977,.3283;.4251,1.0101,.7157;-1.744,-1.6576,.79;-2.231,-.9643,.255;-2.8198,.216,-.6626;-2.1988,.2193,-1.4064;3.1937,1.0052,-.1732;3.6885,1.5288,.4594;-.3506,.071,-2.1273;-.053,.1802,-3.0318;-.0457,-.8288,-1.8235;.2245,-.1346,1.9722;1.0102,-.6841,1.8512;-.5208,-.7045,1.7031;2.4796,-1.4368,.6223;3.2274,-2.0189,.7667;2.8437,-.5731,.3071; -686.55021013 615.84734650 -1302.39755663 -2174.17205533 871.77449870 -1368.92965142 682.37944129 2.00611210 44.999866248459 44.999866248459 89.999732496918 -45.097362733945 -4.023306427336 -49.120669161281 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 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75.7948 76.1126 76.4957 687.4071 687.9513 690.4202 691.3935 693.9742 694.4652 695.3908 695.9652 696.8791 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.893517 0.446988 0.444170 0.449803 0.428976 0.459299 -0.854571 0.419927 -0.920526 0.450349 0.448363 0.443385 -0.891978 0.465135 -0.893433 0.444095 -0.869598 0.421313 -0.888232 0.430439 0.462922 -0.891034 0.435859 0.448265 -0.884441 0.427637 0.460400 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8935 0.5530 0.5558 0.5502 0.5710 0.5407 8.8546 0.5801 8.9205 0.5497 0.5516 0.5566 8.8920 0.5349 8.8934 0.5559 8.8696 0.5787 8.8882 0.5696 0.5371 8.8910 0.5641 0.5517 8.8844 0.5724 0.5396 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 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2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010940304 -686.478519722020 1.23382 -0.15220 1.08162 -0.74010 0.09858 -0.64152 0.73386 -0.14814 0.58572 1.38727 3.52616 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3549,-2.2157,-1.0686;1.1457,-2.0382,-.5283;-.3747,-2.2926,-.4326;-2.6766,1.0806,-.2261;-2.4096,-2.2107,1.2044;2.2841,1.3921,-.1841;-2.0071,2.5827,.5585;-2.0298,2.5007,1.5138;.5713,1.6342,-.0332;.2669,1.1541,-.8311;-1.0647,2.4992,.3262;.425,1.0068,.718;-1.7442,-1.6589,.7906;-2.2309,-.9627,.2588;-2.8177,.2151,-.6609;-2.1976,.2171,-1.4054;3.1905,1.0051,-.1722;3.6848,1.5279,.4615;-.3481,.0717,-2.1262;-.0508,.1814,-3.0308;-.0477,-.8305,-1.8241;.2275,-.138,1.9718;1.0137,-.6862,1.8476;-.5181,-.7078,1.704;2.4806,-1.4379,.6205;3.229,-2.019,.7639;2.8428,-.5728,.3063; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.9801445416 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 3.071e-02 Time for diagonalization 0.009 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 0.018 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 4 143.9946 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12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010944004 -686.478529163315 1.22880 -0.14887 1.07993 -0.73021 0.09647 -0.63373 0.73356 -0.14748 0.58608 1.38252 3.51409 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 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0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.2234575250 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 3.067e-02 Time for diagonalization 0.009 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 0.020 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 4 143.9946 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3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010951962 -686.478535829985 1.21187 -0.13901 1.07286 -0.72742 0.09441 -0.63301 0.74155 -0.14898 0.59257 1.37944 3.50627 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3535,-2.2143,-1.0697;1.1459,-2.0406,-.53;-.3755,-2.2928,-.4332;-2.671,1.0828,-.2237;-2.4075,-2.2128,1.2085;2.2721,1.3928,-.1761;-2.0062,2.5979,.5342;-2.048,2.5439,1.4916;.5612,1.6295,-.0229;.2606,1.1496,-.8225;-1.0598,2.4959,.3204;.4182,.9993,.728;-1.7417,-1.6613,.7946;-2.2274,-.9607,.2671;-2.8118,.2144,-.654;-2.1937,.2141,-1.4002;3.1794,1.0075,-.1673;3.6715,1.5259,.4716;-.3445,.0735,-2.1227;-.0438,.1873,-3.0256;-.0471,-.831,-1.8227;.2412,-.1518,1.9709;1.0249,-.7018,1.8372;-.5091,-.718,1.7087;2.483,-1.4403,.6098;3.2328,-2.0198,.7503;2.8418,-.5716,.3004; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.4087317231 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 3.067e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.045 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3535,-2.2143,-1.0697;1.1459,-2.0406,-.53;-.3755,-2.2928,-.4332;-2.671,1.0828,-.2237;-2.4075,-2.2128,1.2085;2.2721,1.3928,-.1761;-2.0062,2.5979,.5342;-2.048,2.5439,1.4916;.5612,1.6295,-.0229;.2606,1.1496,-.8225;-1.0598,2.4959,.3204;.4182,.9993,.728;-1.7417,-1.6613,.7946;-2.2274,-.9607,.2671;-2.8118,.2144,-.654;-2.1937,.2141,-1.4002;3.1794,1.0075,-.1673;3.6715,1.5259,.4716;-.3445,.0735,-2.1227;-.0438,.1873,-3.0256;-.0471,-.831,-1.8227;.2412,-.1518,1.9709;1.0249,-.7018,1.8372;-.5091,-.718,1.7087;2.483,-1.4403,.6098;3.2328,-2.0198,.7503;2.8418,-.5716,.3004; -686.55059413 616.40873172 -1302.95932586 -2175.31224536 872.35291950 -1368.92603370 682.37543957 2.00611856 44.999869451192 44.999869451192 89.999738902384 -45.097200618510 -4.023814847370 -49.121015465880 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 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-11.8920 -11.7734 -11.1106 -10.4396 -10.2488 -10.2304 -10.1837 -9.9679 -9.8284 -9.7612 -9.6988 -9.5899 2.4558 3.4216 3.8438 4.0244 4.2366 5.5734 6.0577 6.1432 6.5573 7.8233 8.2064 8.4039 8.6024 9.0593 9.4259 9.5887 9.7429 9.9572 21.9067 22.2594 22.7354 22.9376 23.3940 24.0168 24.1632 24.3440 24.3858 24.9263 25.2497 25.3442 25.7933 26.0106 26.2859 26.6608 27.1277 27.4329 27.6855 27.8847 28.3579 28.6496 28.9575 29.2450 29.7304 30.0571 30.4043 31.2791 31.4754 31.8892 32.0958 32.4865 32.6260 32.9726 33.0013 33.8626 34.2696 34.8728 35.3722 36.3592 36.6990 37.1422 37.8894 39.0788 39.2593 46.6184 46.9299 48.0928 48.2169 48.2865 48.3469 48.4235 48.4422 48.4540 48.5072 48.5835 48.6233 48.6632 48.7689 48.7957 48.8032 48.8681 49.0439 49.0954 49.2025 49.2575 49.2821 49.4637 50.2264 50.4966 50.9877 51.3936 52.6601 53.2473 53.5522 53.7200 53.7840 54.2641 54.6430 54.8149 55.4412 67.2038 67.9800 68.3298 68.5399 68.7802 69.7351 69.9063 70.5526 71.8507 73.4545 73.6431 74.0171 74.4650 74.5185 75.3319 75.8476 76.1985 76.5492 687.4320 687.9735 690.4720 691.4584 694.0103 694.5183 695.4188 695.9949 696.9431 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.893989 0.447464 0.444318 0.449990 0.428745 0.459557 -0.855739 0.418993 -0.921582 0.451046 0.449262 0.444222 -0.892262 0.465375 -0.893981 0.444141 -0.869474 0.421422 -0.888572 0.430372 0.463303 -0.891273 0.436219 0.448398 -0.884763 0.427952 0.460856 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8940 0.5525 0.5557 0.5500 0.5713 0.5404 8.8557 0.5810 8.9216 0.5490 0.5507 0.5558 8.8923 0.5346 8.8940 0.5559 8.8695 0.5786 8.8886 0.5696 0.5367 8.8913 0.5638 0.5516 8.8848 0.5720 0.5391 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 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12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010956921 -686.478542221570 1.21237 -0.13661 1.07576 -0.72250 0.09272 -0.62978 0.75222 -0.15185 0.60037 1.38359 3.51681 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3517,-2.2179,-1.0704;1.1464,-2.0431,-.5345;-.3754,-2.2931,-.4311;-2.6695,1.0872,-.2253;-2.4058,-2.2135,1.2087;2.2662,1.3943,-.1715;-2.0061,2.6051,.5197;-2.0551,2.5717,1.4772;.556,1.6249,-.0157;.2561,1.1451,-.8161;-1.0587,2.4967,.3144;.4164,.993,.7344;-1.7382,-1.6615,.7985;-2.2226,-.9624,.2683;-2.8093,.2158,-.6498;-2.1943,.2133,-1.3986;3.1748,1.0115,-.163;3.6644,1.5272,.48;-.3446,.0737,-2.1183;-.0408,.191,-3.0198;-.048,-.8319,-1.8213;.247,-.1605,1.9754;1.0303,-.709,1.8328;-.5043,-.7254,1.7126;2.4851,-1.443,.6014;3.2377,-2.0195,.7408;2.8397,-.5719,.2938; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.5219332142 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 3.066e-02 Time for diagonalization 0.009 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 0.024 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3517,-2.2179,-1.0704;1.1464,-2.0431,-.5345;-.3754,-2.2931,-.4311;-2.6695,1.0872,-.2253;-2.4058,-2.2135,1.2087;2.2662,1.3943,-.1715;-2.0061,2.6051,.5197;-2.0551,2.5717,1.4772;.556,1.6249,-.0157;.2561,1.1451,-.8161;-1.0587,2.4967,.3144;.4164,.993,.7344;-1.7382,-1.6615,.7985;-2.2226,-.9624,.2683;-2.8093,.2158,-.6498;-2.1943,.2133,-1.3986;3.1748,1.0115,-.163;3.6644,1.5272,.48;-.3446,.0737,-2.1183;-.0408,.191,-3.0198;-.048,-.8319,-1.8213;.247,-.1605,1.9754;1.0303,-.709,1.8328;-.5043,-.7254,1.7126;2.4851,-1.443,.6014;3.2377,-2.0195,.7408;2.8397,-.5719,.2938; -686.55071628 616.52193321 -1303.07264949 -2175.54224477 872.46959527 -1368.92869737 682.37798109 2.00611499 44.999864835499 44.999864835499 89.999729670998 -45.097586057021 -4.023973126433 -49.121559183454 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 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24 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010959997 -686.478547528452 1.20685 -0.13605 1.07081 -0.70440 0.08937 -0.61503 0.74031 -0.14824 0.59207 1.36947 3.48090 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3495,-2.2221,-1.0724;1.1458,-2.0472,-.539;-.3757,-2.2957,-.4308;-2.6709,1.0894,-.2258;-2.404,-2.2141,1.2077;2.2634,1.3955,-.167;-2.0065,2.6105,.5089;-2.0608,2.5906,1.4659;.5532,1.6211,-.0114;.2536,1.1408,-.8118;-1.0586,2.4975,.3097;.4142,.9894,.7388;-1.7356,-1.6623,.7984;-2.2199,-.9577,.2756;-2.8098,.2166,-.6477;-2.1961,.2138,-1.3974;3.1733,1.0156,-.1606;3.661,1.5287,.486;-.346,.0725,-2.1161;-.0389,.1936,-3.0159;-.044,-.8312,-1.8199;.2507,-.1667,1.9792;1.0336,-.7148,1.8336;-.5011,-.7311,1.7163;2.4871,-1.445,.5929;3.2415,-2.0189,.7337;2.8402,-.5711,.2913; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.4288002996 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 3.074e-02 Time for diagonalization 0.009 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 0.019 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 4 143.9946 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75.8176 76.1850 76.5325 687.4377 687.9844 690.4876 691.4734 694.0298 694.5257 695.4157 696.0054 696.9552 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.893885 0.447429 0.444274 0.450334 0.428942 0.459622 -0.856803 0.419016 -0.922063 0.451172 0.449792 0.444521 -0.891979 0.465461 -0.894366 0.444152 -0.869550 0.421302 -0.888259 0.430458 0.463049 -0.890834 0.435612 0.448616 -0.884660 0.428020 0.460627 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8939 0.5526 0.5557 0.5497 0.5711 0.5404 8.8568 0.5810 8.9221 0.5488 0.5502 0.5555 8.8920 0.5345 8.8944 0.5558 8.8695 0.5787 8.8883 0.5695 0.5370 8.8908 0.5644 0.5514 8.8847 0.5720 0.5394 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 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2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010955577 -686.478546000045 1.20802 -0.13882 1.06920 -0.68480 0.08605 -0.59875 0.75616 -0.15161 0.60455 1.36645 3.47324 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3492,-2.2236,-1.0738;1.1453,-2.0496,-.5399;-.3762,-2.2973,-.4324;-2.6715,1.0891,-.2234;-2.4033,-2.2143,1.2074;2.2632,1.3966,-.1641;-2.0067,2.6146,.5032;-2.0658,2.6011,1.4601;.5527,1.6198,-.0096;.2548,1.1375,-.8093;-1.0581,2.4974,.3089;.4139,.9894,.7416;-1.7351,-1.6614,.7993;-2.2196,-.9596,.2733;-2.8116,.2171,-.6462;-2.1977,.2143,-1.3956;3.1736,1.0181,-.1592;3.6602,1.5295,.4895;-.3451,.0725,-2.1154;-.037,.194,-3.0148;-.0485,-.8336,-1.8211;.2532,-.169,1.9813;1.0352,-.7182,1.836;-.4995,-.7327,1.7196;2.4887,-1.4446,.5901;3.2433,-2.0184,.7293;2.8414,-.571,.288; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.2746795132 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 3.071e-02 Time for diagonalization 0.009 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 0.019 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3492,-2.2236,-1.0738;1.1453,-2.0496,-.5399;-.3762,-2.2973,-.4324;-2.6715,1.0891,-.2234;-2.4033,-2.2143,1.2074;2.2632,1.3966,-.1641;-2.0067,2.6146,.5032;-2.0658,2.6011,1.4601;.5527,1.6198,-.0096;.2548,1.1375,-.8093;-1.0581,2.4974,.3089;.4139,.9894,.7416;-1.7351,-1.6614,.7993;-2.2196,-.9596,.2733;-2.8116,.2171,-.6462;-2.1977,.2143,-1.3956;3.1736,1.0181,-.1592;3.6602,1.5295,.4895;-.3451,.0725,-2.1154;-.037,.194,-3.0148;-.0485,-.8336,-1.8211;.2532,-.169,1.9813;1.0352,-.7182,1.836;-.4995,-.7327,1.7196;2.4887,-1.4446,.5901;3.2433,-2.0184,.7293;2.8414,-.571,.288; -686.55065287 616.27467951 -1302.82533239 -2175.05058134 872.22524895 -1368.93100978 682.38035691 2.00611140 44.999866538454 44.999866538454 89.999733076909 -45.097866991296 -4.023908090567 -49.121775081863 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 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75.8147 76.1901 76.5427 687.4410 687.9837 690.4820 691.4734 694.0245 694.5222 695.4097 696.0002 696.9496 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.893790 0.447476 0.444098 0.450310 0.428892 0.459638 -0.856891 0.418907 -0.922035 0.451292 0.449825 0.444669 -0.892014 0.465413 -0.894162 0.444003 -0.869585 0.421222 -0.888287 0.430500 0.463100 -0.890704 0.435564 0.448664 -0.884597 0.427882 0.460609 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8938 0.5525 0.5559 0.5497 0.5711 0.5404 8.8569 0.5811 8.9220 0.5487 0.5502 0.5553 8.8920 0.5346 8.8942 0.5560 8.8696 0.5788 8.8883 0.5695 0.5369 8.8907 0.5644 0.5513 8.8846 0.5721 0.5394 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8938 0.4475 0.4441 0.4503 0.4289 0.4596 -0.8569 0.4189 -0.9220 0.4513 0.4498 0.4447 -0.8920 0.4654 -0.8942 0.4440 -0.8696 0.4212 -0.8883 0.4305 0.4631 -0.8907 0.4356 0.4487 -0.8846 0.4279 0.4606 1.6585 0.8203 0.8183 0.8227 0.7984 0.8117 1.6720 0.8051 1.6594 0.8194 0.8166 0.8322 1.6660 0.8101 1.6616 0.8141 1.6647 0.8035 1.6686 0.7972 0.8116 1.6559 0.8206 0.8208 1.6639 0.7989 0.8137 1.6585 0.8203 0.8183 0.8227 0.7984 0.8117 1.6720 0.8051 1.6594 0.8194 0.8166 0.8322 1.6660 0.8101 1.6616 0.8141 1.6647 0.8035 1.6686 0.7972 0.8116 1.6559 0.8206 0.8208 1.6639 0.7989 0.8137 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6995 0.7156 0.1978 0.1190 0.1023 0.1417 0.6811 0.7945 0.1576 0.6536 0.8051 0.6936 0.6747 0.1217 0.6427 0.1391 0.1815 0.6014 0.1292 0.2061 0.7271 0.8030 0.1747 0.7933 0.6110 0.7395 0.6898 0.7959 0.6353 0 1 0 2 0 20 1 24 2 12 3 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010948218 -686.478550688339 1.20033 -0.13790 1.06243 -0.69297 0.08788 -0.60509 0.76023 -0.15244 0.60779 1.36539 3.47056 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 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3492,-2.2236,-1.0738;1.1453,-2.0496,-.5399;-.3762,-2.2973,-.4324;-2.6715,1.0891,-.2234;-2.4033,-2.2143,1.2074;2.2632,1.3966,-.1641;-2.0067,2.6146,.5032;-2.0658,2.6011,1.4601;.5527,1.6198,-.0096;.2548,1.1375,-.8093;-1.0581,2.4974,.3089;.4139,.9894,.7416;-1.7351,-1.6614,.7993;-2.2196,-.9596,.2733;-2.8116,.2171,-.6462;-2.1977,.2143,-1.3956;3.1736,1.0181,-.1592;3.6602,1.5295,.4895;-.3451,.0725,-2.1154;-.037,.194,-3.0148;-.0485,-.8336,-1.8211;.2532,-.169,1.9813;1.0352,-.7182,1.836;-.4995,-.7327,1.7196;2.4887,-1.4446,.5901;3.2433,-2.0184,.7293;2.8414,-.571,.288; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.2746795132 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 3.071e-02 Time for diagonalization 0.009 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 0.019 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.3492,-2.2236,-1.0738;1.1453,-2.0496,-.5399;-.3762,-2.2973,-.4324;-2.6715,1.0891,-.2234;-2.4033,-2.2143,1.2074;2.2632,1.3966,-.1641;-2.0067,2.6146,.5032;-2.0658,2.6011,1.4601;.5527,1.6198,-.0096;.2548,1.1375,-.8093;-1.0581,2.4974,.3089;.4139,.9894,.7416;-1.7351,-1.6614,.7993;-2.2196,-.9596,.2733;-2.8116,.2171,-.6462;-2.1977,.2143,-1.3956;3.1736,1.0181,-.1592;3.6602,1.5295,.4895;-.3451,.0725,-2.1154;-.037,.194,-3.0148;-.0485,-.8336,-1.8211;.2532,-.169,1.9813;1.0352,-.7182,1.836;-.4995,-.7327,1.7196;2.4887,-1.4446,.5901;3.2433,-2.0184,.7293;2.8414,-.571,.288; -686.55065293 616.27467951 -1302.82533244 -2175.05047791 872.22514547 -1368.93099894 682.38034601 2.00611141 44.999866540904 44.999866540904 89.999733081807 -45.097866755295 -4.023907984739 -49.121774740034 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 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4 12 5 8 5 16 6 7 6 10 8 9 8 10 8 11 9 18 11 21 12 13 12 23 13 14 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010948218 -686.478550746283 1.20033 -0.13788 1.06245 -0.69297 0.08801 -0.60496 0.76023 -0.15250 0.60773 1.36533 3.47039