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:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2598,-1.2298,-.6769;-2.4849,-.3282,-.3074;-3.0873,-1.6551,-.9194;2.1875,1.0549,.5661;1.0835,-2.0945,.084;-1.241,-1.9087,.5699;-2.5561,1.1518,.3329;-2.0603,1.7764,-.2091;1.3626,1.707,.8343;.7454,1.2448,1.4806;-2.1259,1.1599,1.1962;.8339,1.9113,-.0006;1.7421,-1.8615,-.5887;1.2302,-1.5728,-1.3575;3.0985,.1935,.1007;3.9194,.0392,.5744;-.5305,-2.0285,1.2392;-.7222,-2.8376,1.7205;-.3511,.4397,2.3087;-.3178,.4966,3.2676;-.3969,-.5128,2.0616;-.2308,-.4984,-2.3378;-1.0343,-.854,-1.9013;-.3154,-.6747,-3.2791;-.0973,1.9959,-1.2797;.0879,2.7091,-1.8974;-.0923,1.1512,-1.7873;2.6743,-.6836,-.1583; 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 633.9433742358 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 2.324e-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 0.032 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 AuxInfo=1/0/N:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2598,-1.2298,-.6769;-2.4849,-.3282,-.3074;-3.0873,-1.6551,-.9194;2.1875,1.0549,.5661;1.0835,-2.0945,.084;-1.241,-1.9087,.5699;-2.5561,1.1518,.3329;-2.0603,1.7764,-.2091;1.3626,1.707,.8343;.7454,1.2448,1.4806;-2.1259,1.1599,1.1962;.8339,1.9113,-.0006;1.7421,-1.8615,-.5887;1.2302,-1.5728,-1.3575;3.0985,.1935,.1007;3.9194,.0392,.5744;-.5305,-2.0285,1.2392;-.7222,-2.8376,1.7205;-.3511,.4397,2.3087;-.3178,.4966,3.2676;-.3969,-.5128,2.0616;-.2308,-.4984,-2.3378;-1.0343,-.854,-1.9013;-.3154,-.6747,-3.2791;-.0973,1.9959,-1.2797;.0879,2.7091,-1.8974;-.0923,1.1512,-1.7873;2.6743,-.6836,-.1583; -686.93991089 633.94337424 -1320.88328513 -2196.49068383 875.60739870 -1369.62210624 682.68219535 2.00623675 45.000053278348 45.000053278348 90.000106556697 -45.135545584935 -4.027950723265 -49.163496308200 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61.8345 63.1798 64.3096 64.7752 65.2787 65.7717 66.0492 66.2154 67.9838 68.4052 68.7084 69.3035 69.6881 70.3244 70.3693 72.0796 72.3328 73.5952 76.7458 681.8753 685.5980 686.3542 687.0049 689.5810 690.1300 691.4923 691.7282 693.9558 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 -0.892311 0.478457 0.457535 0.509512 0.449054 0.470836 -0.846351 0.450661 -0.884363 0.493605 0.449554 0.495693 -0.870387 0.449378 -0.887002 0.462464 -0.878446 0.456326 -0.884005 0.460184 0.473766 -0.875745 0.467791 0.454419 -0.882845 0.460754 0.472744 0.488723 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 8.8923 0.5215 0.5425 0.4905 0.5509 0.5292 8.8464 0.5493 8.8844 0.5064 0.5504 0.5043 8.8704 0.5506 8.8870 0.5375 8.8784 0.5437 8.8840 0.5398 0.5262 8.8757 0.5322 0.5456 8.8828 0.5392 0.5273 0.5113 8.0000 1.0000 1.0000 1.0000 1.0000 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0.2894 0.7181 0.6492 0.7456 0.7433 0.5904 0.5862 0.1896 0.1931 0.7268 0.2002 0.7659 0.5807 0.7740 0.1498 0.7700 0.6426 0.6590 0.7759 0.1490 0.7697 0.6448 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011049809 -686.870583211538 -1.23328 0.62889 -0.60439 -1.07838 0.58235 -0.49604 -0.12784 0.25594 0.12810 0.79231 2.01389 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:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2601,-1.2313,-.6771;-2.4852,-.3293,-.3086;-3.0875,-1.6567,-.9199;2.1906,1.0555,.5656;1.0828,-2.0953,.083;-1.2423,-1.9071,.5728;-2.5558,1.1514,.3318;-2.0583,1.7752,-.2099;1.363,1.7057,.8343;.7459,1.2432,1.4798;-2.1259,1.1602,1.1953;.8341,1.9113,.0002;1.7405,-1.8605,-.5887;1.2283,-1.574,-1.358;3.1001,.1932,.1013;3.9206,.0381,.5754;-.5276,-2.0286,1.2374;-.7214,-2.8353,1.7226;-.3522,.4401,2.3091;-.3177,.4959,3.268;-.3999,-.5122,2.0617;-.2294,-.4987,-2.3366;-1.0352,-.8514,-1.9023;-.3137,-.6732,-3.2779;-.0979,1.9967,-1.2795;.0874,2.7089,-1.8981;-.0978,1.1519,-1.7864;2.6759,-.6827,-.1593; 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 633.9730840554 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 2.328e-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 0.013 sec Total time needed 0.020 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:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2601,-1.2313,-.6771;-2.4852,-.3293,-.3086;-3.0875,-1.6567,-.9199;2.1906,1.0555,.5656;1.0828,-2.0953,.083;-1.2423,-1.9071,.5728;-2.5558,1.1514,.3318;-2.0583,1.7752,-.2099;1.363,1.7057,.8343;.7459,1.2432,1.4798;-2.1259,1.1602,1.1953;.8341,1.9113,.0002;1.7405,-1.8605,-.5887;1.2283,-1.574,-1.358;3.1001,.1932,.1013;3.9206,.0381,.5754;-.5276,-2.0286,1.2374;-.7214,-2.8353,1.7226;-.3522,.4401,2.3091;-.3177,.4959,3.268;-.3999,-.5122,2.0617;-.2294,-.4987,-2.3366;-1.0352,-.8514,-1.9023;-.3137,-.6732,-3.2779;-.0979,1.9967,-1.2795;.0874,2.7089,-1.8981;-.0978,1.1519,-1.7864;2.6759,-.6827,-.1593; -686.93996004 633.97308406 -1320.91304409 -2196.55104758 875.63800348 -1369.62410657 682.68414654 2.00623394 45.000054150594 45.000054150594 90.000108301188 -45.135824654422 -4.027962647476 -49.163787301897 0 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0.2897 0.7179 0.6493 0.7455 0.7433 0.5906 0.5865 0.1894 0.1926 0.7267 0.1999 0.7658 0.5809 0.7741 0.1500 0.7701 0.6427 0.6592 0.7759 0.1492 0.7697 0.6449 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011050337 -686.870596475601 -1.24139 0.63506 -0.60633 -1.07406 0.58091 -0.49314 -0.12619 0.25555 0.12936 0.79219 2.01358 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:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2619,-1.233,-.6772;-2.4873,-.3312,-.3088;-3.0889,-1.659,-.9201;2.1942,1.0518,.5668;1.0814,-2.0955,.0816;-1.2384,-1.9093,.57;-2.5545,1.1518,.3293;-2.0533,1.7737,-.2115;1.3643,1.703,.834;.7453,1.2435,1.4791;-2.1259,1.1615,1.1936;.8359,1.9102,.0005;1.7379,-1.8589,-.5893;1.2252,-1.5734,-1.3585;3.103,.193,.1015;3.9231,.0376,.5762;-.5261,-2.0274,1.2376;-.7222,-2.8322,1.7257;-.3558,.442,2.3095;-.3187,.4962,3.2684;-.3994,-.5104,2.0617;-.2303,-.4962,-2.3364;-1.0336,-.8549,-1.9025;-.314,-.6707,-3.2772;-.1018,1.9981,-1.2781;.0838,2.7096,-1.8972;-.0991,1.1531,-1.7838;2.6784,-.6818,-.1589; 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 633.9836713115 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 2.334e-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 0.150 sec Total time needed 0.343 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:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2619,-1.233,-.6772;-2.4873,-.3312,-.3088;-3.0889,-1.659,-.9201;2.1942,1.0518,.5668;1.0814,-2.0955,.0816;-1.2384,-1.9093,.57;-2.5545,1.1518,.3293;-2.0533,1.7737,-.2115;1.3643,1.703,.834;.7453,1.2435,1.4791;-2.1259,1.1615,1.1936;.8359,1.9102,.0005;1.7379,-1.8589,-.5893;1.2252,-1.5734,-1.3585;3.103,.193,.1015;3.9231,.0376,.5762;-.5261,-2.0274,1.2376;-.7222,-2.8322,1.7257;-.3558,.442,2.3095;-.3187,.4962,3.2684;-.3994,-.5104,2.0617;-.2303,-.4962,-2.3364;-1.0336,-.8549,-1.9025;-.314,-.6707,-3.2772;-.1018,1.9981,-1.2781;.0838,2.7096,-1.8972;-.0991,1.1531,-1.7838;2.6784,-.6818,-.1589; -686.94001971 633.98367131 -1320.92369102 -2196.57247769 875.64878667 -1369.62837571 682.68835600 2.00622783 45.000056218708 45.000056218708 90.000112437415 -45.136273366054 -4.027958699780 -49.164232065834 0 1 2 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63.2442 64.3140 64.7592 65.2843 65.7666 66.0300 66.2107 67.9635 68.4133 68.6978 69.3116 69.7475 70.3409 70.3630 72.0402 72.2484 73.5595 76.6798 681.8731 685.6101 686.3435 687.0191 689.5895 690.1352 691.4782 691.6920 693.9177 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 -0.892253 0.478334 0.457467 0.510178 0.449526 0.470696 -0.846815 0.450515 -0.884895 0.493434 0.449415 0.495609 -0.871573 0.449330 -0.886208 0.462995 -0.877999 0.456118 -0.883557 0.459949 0.473254 -0.875428 0.467604 0.454438 -0.882755 0.460739 0.472662 0.489221 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 8.8923 0.5217 0.5425 0.4898 0.5505 0.5293 8.8468 0.5495 8.8849 0.5066 0.5506 0.5044 8.8716 0.5507 8.8862 0.5370 8.8780 0.5439 8.8836 0.5401 0.5267 8.8754 0.5324 0.5456 8.8828 0.5393 0.5273 0.5108 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 1.0000 -0.8923 0.4783 0.4575 0.5102 0.4495 0.4707 -0.8468 0.4505 -0.8849 0.4934 0.4494 0.4956 -0.8716 0.4493 -0.8862 0.4630 -0.8780 0.4561 -0.8836 0.4599 0.4733 -0.8754 0.4676 0.4544 -0.8828 0.4607 0.4727 0.4892 1.6930 0.7939 0.7755 0.7553 0.8113 0.7977 1.7102 0.7995 1.6986 0.7843 0.8014 0.7812 1.6839 0.8080 1.6764 0.7720 1.6992 0.7764 1.6927 0.7733 0.7979 1.6970 0.7996 0.7777 1.6942 0.7726 0.7990 0.7845 1.6930 0.7939 0.7755 0.7553 0.8113 0.7977 1.7102 0.7995 1.6986 0.7843 0.8014 0.7812 1.6839 0.8080 1.6764 0.7720 1.6992 0.7764 1.6927 0.7733 0.7979 1.6970 0.7996 0.7777 1.6942 0.7726 0.7990 0.7845 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6025 0.7728 0.1437 0.1359 0.1888 0.4597 0.2907 0.7177 0.6496 0.7450 0.7435 0.5910 0.5872 0.1893 0.1922 0.7267 0.1993 0.7655 0.5815 0.7742 0.1498 0.7703 0.6431 0.6595 0.7759 0.1489 0.7697 0.6450 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011051531 -686.870606640637 -1.22658 0.64473 -0.58185 -1.08497 0.58164 -0.50334 -0.12335 0.25450 0.13115 0.78045 1.98375 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:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2626,-1.235,-.6772;-2.4876,-.3328,-.31;-3.0896,-1.661,-.9199;2.1963,1.0486,.566;1.0819,-2.0949,.0819;-1.2394,-1.9092,.572;-2.5542,1.1515,.3272;-2.0509,1.7722,-.2131;1.3667,1.7013,.8339;.7472,1.2435,1.4796;-2.1273,1.1616,1.1923;.8377,1.9099,.0015;1.738,-1.8586,-.5903;1.2248,-1.5701,-1.3581;3.105,.1928,.1013;3.9246,.0375,.577;-.5261,-2.0272,1.2384;-.7219,-2.8316,1.7268;-.356,.4431,2.3098;-.3203,.4968,3.2688;-.4011,-.509,2.0615;-.2311,-.4966,-2.3363;-1.0363,-.8527,-1.9038;-.3148,-.6691,-3.2779;-.1026,1.998,-1.2772;.08,2.7106,-1.896;-.0988,1.1533,-1.7836;2.6798,-.6818,-.1584; 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 633.9184113556 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 2.330e-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 0.044 sec Total time needed 0.052 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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0.7179 0.6497 0.7446 0.7437 0.5912 0.5878 0.1891 0.1917 0.7265 0.1995 0.7653 0.5814 0.7742 0.1498 0.7703 0.6432 0.6595 0.7759 0.1489 0.7698 0.6451 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011049897 -686.870614016417 -1.23224 0.65157 -0.58067 -1.07723 0.57863 -0.49860 -0.11974 0.25307 0.13333 0.77689 1.97469 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:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2636,-1.237,-.6777;-2.4888,-.335,-.3106;-3.0905,-1.6637,-.9196;2.2013,1.0467,.5631;1.0822,-2.0932,.0826;-1.2408,-1.9094,.5736;-2.5541,1.1513,.3239;-2.0468,1.7687,-.2166;1.3706,1.6991,.8343;.7519,1.2412,1.4804;-2.1299,1.1617,1.1903;.8404,1.91,.004;1.738,-1.8568,-.5908;1.2239,-1.567,-1.3577;3.1079,.1923,.1019;3.9259,.0357,.5802;-.5273,-2.0265,1.2399;-.7217,-2.8313,1.7277;-.3561,.4446,2.3099;-.3234,.4989,3.2691;-.4034,-.5074,2.0621;-.2331,-.4951,-2.337;-1.0367,-.8542,-1.9041;-.3161,-.668,-3.2789;-.1032,1.9989,-1.2753;.0745,2.7132,-1.8938;-.1024,1.1552,-1.7839;2.6825,-.6816,-.1608; 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 633.8100615051 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 2.321e-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 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0.2924 0.7179 0.6498 0.7441 0.7440 0.5915 0.5887 0.1889 0.1907 0.7264 0.1996 0.7650 0.5810 0.7742 0.1496 0.7704 0.6435 0.6596 0.7758 0.1487 0.7698 0.6453 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011046089 -686.870617977168 -1.23776 0.66149 -0.57626 -1.08079 0.57499 -0.50580 -0.11846 0.25212 0.13366 0.77832 1.97833 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:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2641,-1.2385,-.6775;-2.4894,-.3357,-.3124;-3.0909,-1.6653,-.9195;2.2032,1.0433,.5637;1.082,-2.0916,.082;-1.2415,-1.9096,.5743;-2.5536,1.1509,.3218;-2.0439,1.7662,-.2189;1.3729,1.6982,.8345;.753,1.2426,1.4809;-2.1309,1.1616,1.1888;.8432,1.9097,.0045;1.7376,-1.8549,-.5912;1.2234,-1.5654,-1.3581;3.1092,.1917,.1015;3.9266,.0354,.5809;-.5276,-2.0264,1.2403;-.7215,-2.8311,1.7287;-.356,.4451,2.3097;-.3249,.5006,3.2688;-.4023,-.5071,2.0628;-.2342,-.4947,-2.3371;-1.0382,-.8533,-1.9045;-.3167,-.6677,-3.2789;-.1048,1.9992,-1.274;.0706,2.7144,-1.8921;-.1032,1.1561,-1.7832;2.6832,-.6826,-.1598; 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 633.8115300495 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 2.320e-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 0.123 sec Total time needed 0.130 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:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2641,-1.2385,-.6775;-2.4894,-.3357,-.3124;-3.0909,-1.6653,-.9195;2.2032,1.0433,.5637;1.082,-2.0916,.082;-1.2415,-1.9096,.5743;-2.5536,1.1509,.3218;-2.0439,1.7662,-.2189;1.3729,1.6982,.8345;.753,1.2426,1.4809;-2.1309,1.1616,1.1888;.8432,1.9097,.0045;1.7376,-1.8549,-.5912;1.2234,-1.5654,-1.3581;3.1092,.1917,.1015;3.9266,.0354,.5809;-.5276,-2.0264,1.2403;-.7215,-2.8311,1.7287;-.356,.4451,2.3097;-.3249,.5006,3.2688;-.4023,-.5071,2.0628;-.2342,-.4947,-2.3371;-1.0382,-.8533,-1.9045;-.3167,-.6677,-3.2789;-.1048,1.9992,-1.274;.0706,2.7144,-1.8921;-.1032,1.1561,-1.7832;2.6832,-.6826,-.1598; -686.94004154 633.81153005 -1320.75157159 -2196.23462264 875.48305105 -1369.62383831 682.68379677 2.00623458 45.000058265013 45.000058265013 90.000116530025 -45.135654956613 -4.027866903399 -49.163521860013 0 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-20.5610 -20.4041 -20.3268 -20.2018 -19.8533 -19.5859 -17.8005 -17.2715 -16.9807 -16.5968 -16.2205 -16.2076 -15.8633 -15.6263 -15.2522 -14.6182 -14.5551 -14.4648 -14.3040 -14.2501 -14.2144 -13.8422 -13.5705 -1.4962 -0.3131 -0.0892 0.2823 0.6799 0.7130 1.5502 2.0854 2.8154 3.1619 3.6978 3.7867 4.6059 4.7295 4.8062 5.4480 5.7936 5.9208 6.9812 17.0134 17.2419 17.8907 18.6329 19.2136 19.3636 19.6077 19.7911 19.9894 20.3574 20.5366 20.7812 21.1969 21.5186 22.3279 22.4018 22.7614 22.9888 23.3708 23.6958 24.0546 24.4633 24.6306 24.7545 25.3251 25.3975 26.4320 26.6941 27.0879 27.2574 27.6151 28.1316 28.3357 28.8594 29.1525 29.3765 29.5021 29.5951 29.7402 31.5725 31.8237 32.0479 33.5023 34.0646 34.8691 35.1858 41.7254 43.0292 43.1252 43.3062 43.9719 43.9976 44.0465 44.0967 44.1865 44.2421 44.2803 44.4093 44.4552 44.4694 44.5346 44.6697 44.6816 44.8337 44.8993 45.1663 45.2020 45.4800 46.0754 46.3411 46.8554 47.0801 48.0806 48.2437 48.4881 49.2747 49.5485 49.8052 49.9270 50.2631 50.6396 61.8719 63.2084 64.3072 64.7590 65.2737 65.7633 66.0077 66.1987 67.9139 68.4212 68.6856 69.3212 69.7105 70.3137 70.3446 71.9938 72.1922 73.4907 76.7887 681.8715 685.6057 686.3286 687.0475 689.5755 690.1163 691.4731 691.6595 693.9309 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 -0.892083 0.478118 0.457437 0.510564 0.449479 0.470654 -0.847243 0.450400 -0.885435 0.493334 0.449105 0.495447 -0.871589 0.449568 -0.885249 0.463562 -0.878012 0.456035 -0.883519 0.459688 0.472953 -0.875330 0.467562 0.454468 -0.882597 0.460635 0.472383 0.489665 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 8.8921 0.5219 0.5426 0.4894 0.5505 0.5293 8.8472 0.5496 8.8854 0.5067 0.5509 0.5046 8.8716 0.5504 8.8852 0.5364 8.8780 0.5440 8.8835 0.5403 0.5270 8.8753 0.5324 0.5455 8.8826 0.5394 0.5276 0.5103 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 1.0000 -0.8921 0.4781 0.4574 0.5106 0.4495 0.4707 -0.8472 0.4504 -0.8854 0.4933 0.4491 0.4954 -0.8716 0.4496 -0.8852 0.4636 -0.8780 0.4560 -0.8835 0.4597 0.4730 -0.8753 0.4676 0.4545 -0.8826 0.4606 0.4724 0.4897 1.6932 0.7941 0.7756 0.7542 0.8113 0.7977 1.7096 0.8002 1.6977 0.7845 0.8016 0.7814 1.6841 0.8079 1.6778 0.7715 1.6990 0.7765 1.6923 0.7735 0.7982 1.6971 0.7996 0.7777 1.6947 0.7727 0.7991 0.7841 1.6932 0.7941 0.7756 0.7542 0.8113 0.7977 1.7096 0.8002 1.6977 0.7845 0.8016 0.7814 1.6841 0.8079 1.6778 0.7715 1.6990 0.7765 1.6923 0.7735 0.7982 1.6971 0.7996 0.7777 1.6947 0.7727 0.7991 0.7841 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6028 0.7728 0.1435 0.1359 0.1887 0.4558 0.2934 0.7179 0.6498 0.7436 0.7441 0.5918 0.5894 0.1887 0.1901 0.7262 0.1998 0.7649 0.5805 0.7743 0.1494 0.7705 0.6437 0.6596 0.7758 0.1486 0.7698 0.6455 0 1 0 2 0 5 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011046001 -686.870621945077 -1.23830 0.66714 -0.57116 -1.08116 0.57258 -0.50858 -0.11613 0.25083 0.13471 0.77654 1.97381 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:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2641,-1.2385,-.6775;-2.4894,-.3357,-.3124;-3.0909,-1.6653,-.9195;2.2032,1.0433,.5637;1.082,-2.0916,.082;-1.2415,-1.9096,.5743;-2.5536,1.1509,.3218;-2.0439,1.7662,-.2189;1.3729,1.6982,.8345;.753,1.2426,1.4809;-2.1309,1.1616,1.1888;.8432,1.9097,.0045;1.7376,-1.8549,-.5912;1.2234,-1.5654,-1.3581;3.1092,.1917,.1015;3.9266,.0354,.5809;-.5276,-2.0264,1.2403;-.7215,-2.8311,1.7287;-.356,.4451,2.3097;-.3249,.5006,3.2688;-.4023,-.5071,2.0628;-.2342,-.4947,-2.3371;-1.0382,-.8533,-1.9045;-.3167,-.6677,-3.2789;-.1048,1.9992,-1.274;.0706,2.7144,-1.8921;-.1032,1.1561,-1.7832;2.6832,-.6826,-.1598; 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 633.8115300495 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 2.320e-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 0.023 sec Total time needed 0.089 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:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2641,-1.2385,-.6775;-2.4894,-.3357,-.3124;-3.0909,-1.6653,-.9195;2.2032,1.0433,.5637;1.082,-2.0916,.082;-1.2415,-1.9096,.5743;-2.5536,1.1509,.3218;-2.0439,1.7662,-.2189;1.3729,1.6982,.8345;.753,1.2426,1.4809;-2.1309,1.1616,1.1888;.8432,1.9097,.0045;1.7376,-1.8549,-.5912;1.2234,-1.5654,-1.3581;3.1092,.1917,.1015;3.9266,.0354,.5809;-.5276,-2.0264,1.2403;-.7215,-2.8311,1.7287;-.356,.4451,2.3097;-.3249,.5006,3.2688;-.4023,-.5071,2.0628;-.2342,-.4947,-2.3371;-1.0382,-.8533,-1.9045;-.3167,-.6677,-3.2789;-.1048,1.9992,-1.274;.0706,2.7144,-1.8921;-.1032,1.1561,-1.7832;2.6832,-.6826,-.1598; -686.94003962 633.81153005 -1320.75156967 -2196.23447253 875.48290286 -1369.62371158 682.68367196 2.00623476 45.000058265445 45.000058265445 90.000116530890 -45.135651488767 -4.027866814289 -49.163518303056 0 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