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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0629,-.8314,2.0477;-1.3672,-1.3685,2.4407;-2.2577,-1.2351,1.1849;1.2727,-.1653,1.5644;3.5376,2.673,-2.438;.9841,-1.8101,-1.1524;-1.5379,1.1743,-1.2243;-2.0354,1.7969,-1.761;1.2877,.8191,1.2214;.3882,1.2153,1.4385;-1.5593,1.5052,-.3054;1.3572,.7892,.1775;2.84,2.1238,-2.8045;3.1725,1.7891,-3.6412;1.0219,-1.5725,1.8619;1.6965,-2.0715,2.3309;.5191,-2.3857,-.5372;-.4286,-2.2421,-.7046;-1.1944,1.5207,1.5089;-1.5962,.6433,1.807;-1.5112,2.2076,2.1032;-2.1417,-1.5063,-.7034;-2.0763,-.5994,-1.0547;-2.8564,-1.9453,-1.1715;1.2475,.6418,-1.2626;.3409,.8975,-1.5073;1.868,1.1672,-1.822;.8701,-2.0071,.9701; 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 620.4588652152 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 2.561e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.120 sec Total time needed 0.286 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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63.5940 63.8757 64.8434 65.7398 66.0064 66.5165 67.6668 68.2470 68.7772 69.4599 69.8110 70.0837 71.5551 72.3436 72.5975 73.8256 75.1654 681.7546 684.4081 686.5463 687.5459 688.1537 690.3424 691.6457 691.9305 694.0275 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 -0.858041 0.450184 0.459868 0.497805 0.454698 0.442186 -0.870897 0.456343 -0.876785 0.491577 0.465623 0.497019 -0.829779 0.455119 -0.892966 0.459908 -0.862412 0.460066 -0.899195 0.482531 0.462182 -0.869756 0.461665 0.455919 -0.918635 0.460822 0.485385 0.479564 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 8.8580 0.5498 0.5401 0.5022 0.5453 0.5578 8.8709 0.5437 8.8768 0.5084 0.5344 0.5030 8.8298 0.5449 8.8930 0.5401 8.8624 0.5399 8.8992 0.5175 0.5378 8.8698 0.5383 0.5441 8.9186 0.5392 0.5146 0.5204 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 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0.6760 0.1158 0.1053 0.5950 0.5244 0.1888 0.1192 0.2496 0.7748 0.1545 0.7694 0.5943 0.6935 0.1955 0.1105 0.5778 0.7679 0.6831 0.7741 0.6943 0.6340 0 1 0 2 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 22 6 25 8 9 8 11 9 18 10 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010791186 -686.867272960876 -0.12935 0.48865 0.35930 1.05394 0.21179 1.26573 -1.46319 0.30684 -1.15635 1.75166 4.45238 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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0624,-.8304,2.0484;-1.3661,-1.3675,2.4405;-2.2581,-1.2342,1.1854;1.2779,-.1669,1.559;3.5339,2.6774,-2.4403;.984,-1.8097,-1.1525;-1.5357,1.1753,-1.2239;-2.0342,1.7964,-1.7616;1.2884,.8193,1.2219;.389,1.2121,1.4447;-1.5638,1.5034,-.3041;1.3547,.7964,.1778;2.8404,2.1232,-2.8055;3.177,1.7872,-3.6393;1.0222,-1.5724,1.8618;1.6964,-2.073,2.3302;.5198,-2.3862,-.5376;-.4283,-2.2439,-.7059;-1.1928,1.5214,1.5107;-1.6021,.6452,1.8024;-1.5107,2.2083,2.1045;-2.1411,-1.5072,-.7034;-2.0773,-.5996,-1.0536;-2.8568,-1.9463,-1.1704;1.2486,.6426,-1.2619;.342,.8967,-1.5085;1.8694,1.1654,-1.8236;.8646,-2.0093,.9715; 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 620.3931580830 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 2.561e-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 0.062 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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0.7663 0.7747 0.6762 0.1158 0.1050 0.5950 0.5244 0.1886 0.1192 0.2497 0.7749 0.1544 0.7694 0.5942 0.6937 0.1954 0.1103 0.5779 0.7679 0.6834 0.7740 0.6943 0.6340 0 1 0 2 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 22 6 25 8 9 8 11 9 18 10 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010787835 -686.867272874421 -0.15036 0.49296 0.34260 1.04941 0.21235 1.26176 -1.47005 0.30769 -1.16236 1.74943 4.44669 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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0634,-.8302,2.0483;-1.3675,-1.3677,2.4409;-2.2584,-1.2337,1.1851;1.2744,-.1658,1.5623;3.5322,2.6795,-2.4415;.9833,-1.8101,-1.1529;-1.537,1.1745,-1.2239;-2.034,1.7964,-1.762;1.2875,.819,1.2219;.3884,1.2144,1.4415;-1.5609,1.5053,-.305;1.3562,.7924,.1781;2.8406,2.1229,-2.8063;3.1793,1.7857,-3.6387;1.0217,-1.5732,1.8611;1.696,-2.0728,2.3305;.5194,-2.387,-.5381;-.4287,-2.2443,-.7058;-1.1942,1.5214,1.5108;-1.5976,.6442,1.8074;-1.5109,2.2085,2.105;-2.1419,-1.5077,-.7031;-2.0768,-.6009,-1.0548;-2.8573,-1.9471,-1.1702;1.2485,.6433,-1.2621;.342,.8988,-1.5077;1.8696,1.1667,-1.8231;.8685,-2.0085,.9693; 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 620.3407771082 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 2.561e-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 0.051 sec Total time needed 0.058 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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0.7664 0.7747 0.6763 0.1155 0.1052 0.5949 0.5244 0.1888 0.1190 0.2496 0.7749 0.1544 0.7695 0.5942 0.6936 0.1956 0.1104 0.5778 0.7679 0.6834 0.7740 0.6943 0.6340 0 1 0 2 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 22 6 25 8 9 8 11 9 18 10 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010785832 -686.867286768638 -0.13460 0.48986 0.35526 1.05622 0.21120 1.26742 -1.46474 0.30630 -1.15844 1.75344 4.45689 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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0636,-.83,2.0484;-1.3673,-1.367,2.4408;-2.2584,-1.2338,1.1853;1.2732,-.1657,1.5635;3.529,2.6839,-2.4434;.9829,-1.8099,-1.1531;-1.5365,1.1747,-1.224;-2.0339,1.7964,-1.7619;1.2873,.8188,1.2222;.3883,1.215,1.4408;-1.5609,1.5051,-.305;1.3572,.7911,.1785;2.841,2.122,-2.8079;3.1838,1.7825,-3.638;1.0216,-1.5739,1.8605;1.6958,-2.0736,2.3295;.5194,-2.3874,-.5385;-.4287,-2.245,-.7058;-1.1941,1.5218,1.5118;-1.599,.6447,1.8069;-1.5109,2.2086,2.1061;-2.142,-1.5083,-.7028;-2.0773,-.6014,-1.0544;-2.8578,-1.9475,-1.1693;1.249,.6442,-1.262;.3424,.8995,-1.5074;1.87,1.1682,-1.8224;.8684,-2.0089,.9685; 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 620.2934129390 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 2.562e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.072 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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0636,-.83,2.0484;-1.3673,-1.367,2.4408;-2.2584,-1.2338,1.1853;1.2732,-.1657,1.5635;3.529,2.6839,-2.4434;.9829,-1.8099,-1.1531;-1.5365,1.1747,-1.224;-2.0339,1.7964,-1.7619;1.2873,.8188,1.2222;.3883,1.215,1.4408;-1.5609,1.5051,-.305;1.3572,.7911,.1785;2.841,2.122,-2.8079;3.1838,1.7825,-3.638;1.0216,-1.5739,1.8605;1.6958,-2.0736,2.3295;.5194,-2.3874,-.5385;-.4287,-2.245,-.7058;-1.1941,1.5218,1.5118;-1.599,.6447,1.8069;-1.5109,2.2086,2.1061;-2.142,-1.5083,-.7028;-2.0773,-.6014,-1.0544;-2.8578,-1.9475,-1.1693;1.249,.6442,-1.262;.3424,.8995,-1.5074;1.87,1.1682,-1.8224;.8684,-2.0089,.9685; -686.93543684 620.29341294 -1307.22884978 -2169.65022798 862.42137820 -1369.62408934 682.68865250 2.00622068 44.999942480793 44.999942480793 89.999884961587 -45.134202370658 -4.026197016348 -49.160399387006 0 1 2 3 4 5 6 7 8 9 10 11 12 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0.7747 0.6764 0.1154 0.1052 0.5948 0.5244 0.1888 0.1189 0.2495 0.7748 0.1543 0.7695 0.5941 0.6937 0.1956 0.1103 0.5779 0.7679 0.6836 0.7740 0.6943 0.6340 0 1 0 2 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 22 6 25 8 9 8 11 9 18 10 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010784335 -686.867288310722 -0.13679 0.48973 0.35293 1.05933 0.21057 1.26990 -1.46238 0.30559 -1.15679 1.75367 4.45748 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;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0636,-.83,2.0484;-1.3673,-1.367,2.4408;-2.2584,-1.2338,1.1853;1.2732,-.1657,1.5635;3.529,2.6839,-2.4434;.9829,-1.8099,-1.1531;-1.5365,1.1747,-1.224;-2.0339,1.7964,-1.7619;1.2873,.8188,1.2222;.3883,1.215,1.4408;-1.5609,1.5051,-.305;1.3572,.7911,.1785;2.841,2.122,-2.8079;3.1838,1.7825,-3.638;1.0216,-1.5739,1.8605;1.6958,-2.0736,2.3295;.5194,-2.3874,-.5385;-.4287,-2.245,-.7058;-1.1941,1.5218,1.5118;-1.599,.6447,1.8069;-1.5109,2.2086,2.1061;-2.142,-1.5083,-.7028;-2.0773,-.6014,-1.0544;-2.8578,-1.9475,-1.1693;1.249,.6442,-1.262;.3424,.8995,-1.5074;1.87,1.1682,-1.8224;.8684,-2.0089,.9685; 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 620.2934129390 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 2.562e-02 Time for diagonalization 0.012 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 0.163 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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