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:19;1;9;13;17;7;15;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4241,-2.3312,-.4817;-1.4498,-2.0629,.4571;-2.3197,-2.2804,-.8227;.9102,.4928,1.0067;.4342,-.0148,-2.4788;1.7037,-2.5805,3.2875;-.8105,4.5974,-.7259;-1.6317,5.0958,-.7197;.0663,.9359,1.236;-.4995,1.5429,.1591;-.1771,5.1026,-.2103;-.4894,.232,1.6349;.248,.9281,-2.6832;-.1299,.9694,-3.5646;2.1368,-.6905,.4291;1.7494,-1.0574,-.3946;1.2221,-2.4863,2.4633;1.7853,-1.9807,1.8579;-.9254,1.9975,-.7207;-.4837,1.6146,-1.5613;-.8622,2.9948,-.7009;.7036,-1.5577,-1.735;-.1399,-1.8792,-1.3022;1.0396,-2.2895,-2.2603;-1.1268,-1.379,2.0903;-1.7681,-1.4872,2.7971;-.2999,-1.8563,2.3637;3.0255,-.3939,.2176; 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 599.4873237854 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 2.296e-02 Time for diagonalization 0.011 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 0.029 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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65.3424 65.6097 65.7990 66.3658 66.7350 68.5732 69.0053 69.7747 70.0287 70.1550 70.7427 71.3736 72.0103 73.8079 74.4531 77.2223 683.5793 684.6173 685.0007 688.2768 689.4595 690.5750 692.0644 692.2639 694.7065 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 -0.874941 0.467238 0.443444 0.465852 0.473301 0.445517 -0.827991 0.461428 -0.903568 0.508295 0.460434 0.473295 -0.873237 0.451113 -0.877343 0.468340 -0.855179 0.455865 -0.903852 0.499553 0.502473 -0.893141 0.485878 0.453318 -0.886146 0.451516 0.477993 0.450545 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 8.8749 0.5328 0.5566 0.5341 0.5267 0.5545 8.8280 0.5386 8.9036 0.4917 0.5396 0.5267 8.8732 0.5489 8.8773 0.5317 8.8552 0.5441 8.9039 0.5004 0.4975 8.8931 0.5141 0.5467 8.8861 0.5485 0.5220 0.5495 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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0.7699 0.1768 0.2855 0.6614 0.4706 0.1359 0.7780 0.2251 0.6570 0.7788 0.1399 0.7093 0.1703 0.5486 0.5939 0.5975 0.7759 0.7772 0.6193 0 1 0 2 0 22 1 24 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 19 14 15 14 27 15 21 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.009913443 -686.867163070414 0.17110 -0.29870 -0.12760 0.10932 1.00593 1.11526 0.02989 -0.23746 -0.20757 1.14156 2.90162 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:19;1;9;13;17;7;15;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4231,-2.3295,-.4813;-1.4501,-2.0567,.4563;-2.3175,-2.2833,-.8219;.909,.4942,1.0054;.4321,-.0155,-2.479;1.7043,-2.5759,3.286;-.809,4.596,-.7251;-1.6295,5.0952,-.7211;.0654,.9369,1.2359;-.5053,1.5388,.1596;-.1757,5.101,-.2095;-.4889,.2336,1.638;.2473,.9275,-2.6833;-.1314,.9691,-3.5642;2.1367,-.6899,.4285;1.7483,-1.0592,-.3939;1.2216,-2.4846,2.4622;1.7833,-1.9804,1.8541;-.9259,1.9971,-.7213;-.4803,1.6167,-1.5609;-.863,2.9946,-.6984;.7051,-1.5569,-1.7344;-.1375,-1.8801,-1.3007;1.043,-2.2883,-2.2589;-1.1274,-1.3773,2.092;-1.7685,-1.4895,2.7984;-.302,-1.8605,2.3605;3.0262,-.397,.2158; 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 599.5944585711 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 2.295e-02 Time for diagonalization 0.018 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 0.039 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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0.7690 0.7698 0.1769 0.2858 0.6614 0.4703 0.1358 0.7780 0.2248 0.6566 0.7787 0.1404 0.7089 0.1701 0.5486 0.5937 0.5974 0.7758 0.7771 0.6191 0 1 0 2 0 22 1 24 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 19 14 15 14 27 15 21 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.009917404 -686.867168888823 0.16928 -0.29884 -0.12956 0.09587 1.00891 1.10478 0.02736 -0.23723 -0.20987 1.13198 2.87726 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:19;1;9;13;17;7;15;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4218,-2.3278,-.4811;-1.4499,-2.0543,.4563;-2.3161,-2.2865,-.8212;.908,.4931,1.0069;.4337,-.0147,-2.4787;1.704,-2.5732,3.2836;-.8078,4.5949,-.7251;-1.6278,5.0948,-.7223;.0644,.9359,1.2367;-.5021,1.541,.1607;-.1746,5.0991,-.2086;-.4912,.2332,1.638;.2463,.9279,-2.6825;-.1324,.9687,-3.5634;2.1365,-.6911,.4278;1.7476,-1.0573,-.396;1.2209,-2.4843,2.4598;1.7813,-1.9791,1.851;-.9264,1.9969,-.7198;-.4846,1.6139,-1.5603;-.8623,2.9945,-.6999;.7066,-1.5565,-1.7339;-.1369,-1.879,-1.3011;1.0448,-2.2882,-2.2579;-1.1288,-1.3781,2.0925;-1.7694,-1.4918,2.7992;-.3011,-1.8564,2.3624;3.0264,-.3992,.2158; 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 599.7073414982 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 2.293e-02 Time for diagonalization 0.018 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 0.036 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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65.3828 65.5983 65.8369 66.3656 66.7589 68.5799 69.0177 69.7846 70.0537 70.1748 70.7654 71.3588 72.0283 73.7996 74.4877 77.2457 683.5907 684.6198 685.0099 688.2923 689.4820 690.5916 692.0623 692.2708 694.7181 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 -0.875365 0.467118 0.443723 0.465970 0.473330 0.445483 -0.828046 0.461539 -0.903421 0.508377 0.460553 0.473514 -0.873159 0.451092 -0.877711 0.468417 -0.855480 0.455926 -0.904214 0.499535 0.502532 -0.893116 0.486142 0.453451 -0.886321 0.451610 0.477981 0.450539 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 8.8754 0.5329 0.5563 0.5340 0.5267 0.5545 8.8280 0.5385 8.9034 0.4916 0.5394 0.5265 8.8732 0.5489 8.8777 0.5316 8.8555 0.5441 8.9042 0.5005 0.4975 8.8931 0.5139 0.5465 8.8863 0.5484 0.5220 0.5495 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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0.7689 0.7698 0.1770 0.2855 0.6612 0.4703 0.1358 0.7780 0.2250 0.6561 0.7788 0.1408 0.7084 0.1706 0.5487 0.5935 0.5972 0.7757 0.7771 0.6189 0 1 0 2 0 22 1 24 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 19 14 15 14 27 15 21 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.009921490 -686.867174789051 0.17157 -0.30001 -0.12844 0.10004 1.00876 1.10880 0.02456 -0.23823 -0.21366 1.13648 2.88871 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:19;1;9;13;17;7;15;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4199,-2.3251,-.4807;-1.4484,-2.057,.4582;-2.3158,-2.2886,-.8201;.9076,.4934,1.0082;.4344,-.0143,-2.4788;1.7037,-2.5698,3.2814;-.8062,4.5939,-.7252;-1.6258,5.0948,-.7234;.0636,.9358,1.2374;-.5021,1.5409,.1613;-.1732,5.0973,-.2076;-.4919,.2334,1.6393;.2456,.928,-2.6827;-.1343,.968,-3.5633;2.1353,-.6918,.4273;1.7472,-1.0572,-.3973;1.2204,-2.4828,2.4575;1.78,-1.9775,1.8481;-.9269,1.9964,-.7193;-.4846,1.614,-1.5597;-.8631,2.9941,-.6992;.7082,-1.5564,-1.7338;-.1363,-1.8774,-1.302;1.0462,-2.2886,-2.2572;-1.1297,-1.3776,2.0927;-1.7706,-1.4927,2.7989;-.302,-1.8565,2.362;3.0259,-.4004,.2167; 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 599.8317369482 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 2.292e-02 Time for diagonalization 0.018 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 0.036 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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0.7689 0.7698 0.1771 0.2855 0.6611 0.4702 0.1358 0.7780 0.2248 0.6556 0.7788 0.1412 0.7080 0.1708 0.5488 0.5935 0.5971 0.7757 0.7771 0.6188 0 1 0 2 0 22 1 24 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 20 8 9 8 11 9 18 11 24 12 13 12 19 14 15 14 27 15 21 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.009925052 -686.867177032329 0.17047 -0.30064 -0.13016 0.09300 1.01006 1.10306 0.02760 -0.23930 -0.21170 1.13071 2.87404 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:19;1;9;13;17;7;15;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHOHHHOHOHOHO3HHOHHOHHH/rB:s1;s1;;;;;s7;s4;;s7;s9;s5;s13;;s15;s6;s17;s10;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.4199,-2.3251,-.4807;-1.4484,-2.057,.4582;-2.3158,-2.2886,-.8201;.9076,.4934,1.0082;.4344,-.0143,-2.4788;1.7037,-2.5698,3.2814;-.8062,4.5939,-.7252;-1.6258,5.0948,-.7234;.0636,.9358,1.2374;-.5021,1.5409,.1613;-.1732,5.0973,-.2076;-.4919,.2334,1.6393;.2456,.928,-2.6827;-.1343,.968,-3.5633;2.1353,-.6918,.4273;1.7472,-1.0572,-.3973;1.2204,-2.4828,2.4575;1.78,-1.9775,1.8481;-.9269,1.9964,-.7193;-.4846,1.614,-1.5597;-.8631,2.9941,-.6992;.7082,-1.5564,-1.7338;-.1363,-1.8774,-1.302;1.0462,-2.2886,-2.2572;-1.1297,-1.3776,2.0927;-1.7706,-1.4927,2.7989;-.302,-1.8565,2.362;3.0259,-.4004,.2167; 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 599.8317369482 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 2.292e-02 Time for diagonalization 0.016 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 0.034 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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