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 27 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 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 2 143.9946 AuxInfo=1/0/N:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:.105,-2.5231,-.909;.4682,-2.5856,.018;-.0863,-3.4213,-1.1938;1.8942,.3141,-1.2115;1.5057,-1.6699,-1.7296;-1.8541,-.0338,.9479;-1.8993,-.7208,-.6917;-2.7309,-1.0367,-1.0546;1.5618,1.1366,-.7112;1.4772,.9105,.2521;-1.2359,-1.4387,-.8194;.5708,1.4335,-1.0872;2.2232,-1.023,-1.8648;2.4888,-1.0511,-2.7869;1.0404,-2.4335,1.529;1.8205,-2.9262,1.7933;-1.6365,.459,1.7674;-2.1179,.0371,2.4841;1.0451,.3855,1.7976;1.4504,.8888,2.5101;.0653,.4714,1.8977;-1.6229,3.1456,.5215;-1.9111,2.5078,1.1849;-2.2628,3.8608,.5069;-.6625,1.7203,-1.4765;-1.208,.9157,-1.4233;-1.063,2.3662,-.8394;1.2028,-1.5028,1.7558; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.9465329168 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 2.304e-02 Time for diagonalization 0.006 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 0.016 sec 1 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 5 143.9946 AuxInfo=1/0/N:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:.105,-2.5231,-.909;.4682,-2.5856,.018;-.0863,-3.4213,-1.1938;1.8942,.3141,-1.2115;1.5057,-1.6699,-1.7296;-1.8541,-.0338,.9479;-1.8993,-.7208,-.6917;-2.7309,-1.0367,-1.0546;1.5618,1.1366,-.7112;1.4772,.9105,.2521;-1.2359,-1.4387,-.8194;.5708,1.4335,-1.0872;2.2232,-1.023,-1.8648;2.4888,-1.0511,-2.7869;1.0404,-2.4335,1.529;1.8205,-2.9262,1.7933;-1.6365,.459,1.7674;-2.1179,.0371,2.4841;1.0451,.3855,1.7976;1.4504,.8888,2.5101;.0653,.4714,1.8977;-1.6229,3.1456,.5215;-1.9111,2.5078,1.1849;-2.2628,3.8608,.5069;-.6625,1.7203,-1.4765;-1.208,.9157,-1.4233;-1.063,2.3662,-.8394;1.2028,-1.5028,1.7558; -686.93669594 625.94653292 -1312.88322886 -2180.94057175 868.05734289 -1369.64666735 682.70997141 2.00619110 45.000041065310 45.000041065310 90.000082130621 -45.139296199041 -4.026609362346 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50.6836 62.3980 63.7332 64.3293 64.6772 65.1403 65.6105 65.9484 66.4734 67.9358 68.7602 68.9995 69.2524 69.5547 70.3676 71.0915 71.7597 72.4306 73.9324 77.0835 683.5890 684.4379 684.9272 687.6179 689.4339 690.5541 691.5455 691.5996 694.4650 1.0000000 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 27 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 H -0.888622 0.480905 0.452613 0.499785 0.464597 0.467522 -0.884434 0.453221 -0.885567 0.486974 0.473525 0.504068 -0.866040 0.456562 -0.863615 0.449617 -0.876173 0.452604 -0.882170 0.460414 0.475815 -0.848046 0.450050 0.452214 -0.887690 0.459313 0.483390 0.459170 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 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 H 8.8886 0.5191 0.5474 0.5002 0.5354 0.5325 8.8844 0.5468 8.8856 0.5130 0.5265 0.4959 8.8660 0.5434 8.8636 0.5504 8.8762 0.5474 8.8822 0.5396 0.5242 8.8480 0.5500 0.5478 8.8877 0.5407 0.5166 0.5408 8.0000 1.0000 1.0000 1.0000 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0.5621 0.2131 0.6764 0.1346 0.6621 0.7765 0.6425 0.1045 0.6237 0.4479 0.1616 0.3095 0.7733 0.7806 0.6959 0.7775 0.1575 0.7700 0.6332 0.1056 0.7369 0.7772 0.1612 0.6974 0.6289 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010773968 -686.868472569295 -1.53190 0.51701 -1.01489 -1.87759 0.56895 -1.30863 1.06304 -0.35793 0.70511 1.79991 4.57502 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 27 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 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 2 143.9946 AuxInfo=1/0/N:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:.1045,-2.523,-.9087;.4706,-2.5853,.0173;-.0862,-3.4213,-1.1933;1.8947,.3137,-1.2113;1.5065,-1.6702,-1.7296;-1.8529,-.0349,.9488;-1.9002,-.7206,-.691;-2.7313,-1.0369,-1.0549;1.5611,1.136,-.7114;1.4764,.91,.2518;-1.2354,-1.4369,-.8204;.5698,1.4324,-1.0881;2.224,-1.0232,-1.8648;2.4905,-1.052,-2.7865;1.0406,-2.4343,1.5292;1.821,-2.9268,1.793;-1.6373,.4599,1.7676;-2.1174,.0375,2.4847;1.0445,.3842,1.7978;1.4504,.8876,2.5098;.065,.4729,1.8968;-1.6228,3.1464,.5217;-1.9113,2.5091,1.185;-2.2632,3.8604,.5061;-.6632,1.7211,-1.4759;-1.2093,.9168,-1.4235;-1.0638,2.3672,-.839;1.2027,-1.5035,1.7562; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.9121982560 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 2.305e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.043 sec 1 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 5 143.9946 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0.1803 0.5622 0.2130 0.6765 0.1346 0.6620 0.7764 0.6427 0.1044 0.6238 0.4476 0.1616 0.3096 0.7732 0.7806 0.6958 0.7775 0.1575 0.7701 0.6333 0.1057 0.7369 0.7773 0.1614 0.6975 0.6287 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010773082 -686.868483841776 -1.52408 0.51503 -1.00906 -1.87749 0.57043 -1.30706 1.05705 -0.35750 0.69955 1.79331 4.55823 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 27 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 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 2 143.9946 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(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 2.304e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.024 sec 1 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 5 143.9946 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0.5622 0.2130 0.6765 0.1346 0.6621 0.7765 0.6427 0.1043 0.6239 0.4474 0.1615 0.3097 0.7733 0.7806 0.6958 0.7775 0.1575 0.7701 0.6333 0.1057 0.7369 0.7773 0.1614 0.6975 0.6286 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010771632 -686.868508758110 -1.52893 0.51442 -1.01450 -1.87868 0.57139 -1.30729 1.05880 -0.35811 0.70069 1.79699 4.56759 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 27 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 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 2 143.9946 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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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.8609020645 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 2.303e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.041 sec 1 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 5 143.9946 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0.1346 0.6621 0.7765 0.6427 0.1043 0.6240 0.4472 0.1614 0.3099 0.7733 0.7806 0.6958 0.7775 0.1575 0.7701 0.6333 0.1057 0.7370 0.7772 0.1615 0.6976 0.6285 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010770697 -686.868440001930 -1.52703 0.51392 -1.01311 -1.87603 0.57208 -1.30395 1.06007 -0.35888 0.70119 1.79398 4.55993 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 27 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 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 2 143.9946 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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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.8252712053 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 2.302e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.040 sec 1 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 5 143.9946 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0.5622 0.2131 0.6766 0.1346 0.6621 0.7765 0.6427 0.1042 0.6241 0.4469 0.1613 0.3101 0.7733 0.7806 0.6957 0.7775 0.1575 0.7701 0.6334 0.1057 0.7369 0.7772 0.1616 0.6975 0.6283 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010770101 -686.868490380740 -1.52579 0.51295 -1.01284 -1.87797 0.57289 -1.30507 1.05881 -0.35927 0.69954 1.79399 4.55997 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 27 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 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 2 143.9946 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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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.8103508393 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 2.302e-02 Time for diagonalization 0.006 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 0.017 sec 1 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 5 143.9946 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0.5622 0.2130 0.6767 0.1345 0.6621 0.7765 0.6428 0.1042 0.6242 0.4468 0.1613 0.3101 0.7733 0.7806 0.6957 0.7776 0.1575 0.7701 0.6334 0.1057 0.7370 0.7772 0.1617 0.6976 0.6282 0 1 0 2 0 4 0 10 1 14 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 14 15 14 27 16 17 16 20 18 19 18 20 18 27 21 22 21 23 21 26 24 25 24 26 -0.010769223 -686.868490356046 -1.52706 0.51223 -1.01483 -1.87747 0.57384 -1.30363 1.05625 -0.35928 0.69697 1.79307 4.55762 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 27 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 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 2 143.9946 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(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 2.301e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.047 sec Total time needed 0.054 sec 1 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 5 143.9946 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AuxInfo=1/0/N:9,25,12;1;13;17;7;15;19;22/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHHHHOHO3HHH2OHOHOHOHHOHHO3HHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;s12;s25;s25;s15;/rC:.1061,-2.5223,-.909;.4712,-2.5854,.0174;-.0856,-3.4205,-1.1936;1.8929,.3132,-1.2134;1.5101,-1.6712,-1.7301;-1.8546,-.0328,.949;-1.8999,-.7204,-.6906;-2.7314,-1.0374,-1.053;1.5586,1.1346,-.7127;1.4755,.9078,.2502;-1.2358,-1.4374,-.8179;.5662,1.4332,-1.0879;2.2274,-1.024,-1.8645;2.4958,-1.0535,-2.7857;1.0426,-2.4364,1.5286;1.8232,-2.9287,1.7923;-1.6378,.4619,1.7676;-2.1181,.0403,2.485;1.0442,.3814,1.7978;1.4506,.8842,2.5099;.0648,.4696,1.8981;-1.6243,3.1491,.5203;-1.9123,2.5127,1.1847;-2.2646,3.8631,.5044;-.6647,1.7226,-1.475;-1.2114,.9188,-1.4226;-1.0645,2.3694,-.8381;1.204,-1.5056,1.7562; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.8167442175 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 2.301e-02 Time for diagonalization 0.006 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 0.067 sec 1 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 5 143.9946 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