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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8481,1.1924,-1.3504;-.4158,1.8157,-.7388;-1.4857,.698,-.7859;2.5995,.5799,.3986;.1901,.1895,2.1189;.9562,-.116,1.5713;-.8672,-2.6402,-.7616;-.2445,-2.0726,-1.2485;.4118,.005,3.0329;-.3307,-3.1175,-.1282;2.235,-.3038,.4916;1.8395,-.505,-.3848;.8356,-.6789,-1.7882;1.1668,-.6631,-2.6883;.1818,.0926,-1.6944;-2.1612,-.4234,.4107;-1.5543,-.2888,1.1498;-1.896,-1.2821,.0357;.4148,2.5936,.7508;.2661,1.8769,1.3931;-.0817,3.3467,1.0731; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 396.3596416654 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 2.920e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8481,1.1924,-1.3504;-.4158,1.8157,-.7388;-1.4857,.698,-.7859;2.5995,.5799,.3986;.1901,.1895,2.1189;.9562,-.116,1.5713;-.8672,-2.6402,-.7616;-.2445,-2.0726,-1.2485;.4118,.005,3.0329;-.3307,-3.1175,-.1282;2.235,-.3038,.4916;1.8395,-.505,-.3848;.8356,-.6789,-1.7882;1.1668,-.6631,-2.6883;.1818,.0926,-1.6944;-2.1612,-.4234,.4107;-1.5543,-.2888,1.1498;-1.896,-1.2821,.0357;.4148,2.5936,.7508;.2661,1.8769,1.3931;-.0817,3.3467,1.0731; -533.96640276 396.35964167 -930.32604443 -1525.76981292 595.44376849 -1064.74279239 530.77638962 2.00601009 35.000067506400 35.000067506400 70.000135012799 -35.078326491211 -3.125319925510 -38.203646416722 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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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 -530.6366 -530.4890 -530.4354 -530.3291 -529.9112 -529.6494 -529.4516 -30.8554 -30.5381 -30.3614 -30.1404 -29.9178 -29.6403 -29.2190 -16.8108 -16.6220 -16.2360 -16.1591 -15.8696 -15.4891 -15.3310 -13.3534 -13.1922 -12.4556 -12.1993 -11.9377 -11.8986 -11.2159 -10.5139 -10.3297 -10.2117 -10.0867 -9.7282 -9.6377 -9.2003 2.4186 3.5076 3.9805 4.3427 4.5359 5.6747 6.9487 7.4972 7.6018 8.1030 8.9902 9.1818 9.4327 10.0606 22.0973 22.5613 23.0140 23.3369 23.4980 23.9096 24.6653 24.9310 25.2278 25.7847 26.3326 26.5917 26.7308 27.1642 27.4911 27.6646 28.1504 28.9176 29.0206 29.7652 30.1573 30.9363 31.1608 31.5875 31.9797 32.2327 32.6092 33.1097 33.6790 34.3169 34.4996 36.2464 37.1949 37.9590 38.6654 46.4904 47.4947 47.9345 48.0502 48.1748 48.3113 48.3351 48.5094 48.6005 48.6405 48.6940 48.7538 48.9378 49.0079 49.0404 49.2608 49.4888 49.5138 49.6817 50.7127 50.8694 51.9664 53.1757 53.3177 53.6236 53.9796 55.0607 55.4786 67.1900 67.8502 68.0093 68.7006 69.4574 70.0443 70.6188 73.2367 73.6746 74.1140 74.4544 74.8880 75.0642 77.2494 687.3331 687.9427 691.2858 693.5085 694.0113 694.6629 696.9087 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.904701 0.441649 0.449885 0.426755 -0.879978 0.460575 -0.857330 0.445659 0.427903 0.412874 -0.870632 0.460153 -0.895906 0.431420 0.468597 -0.884806 0.428091 0.442009 -0.866067 0.441767 0.422082 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9047 0.5584 0.5501 0.5732 8.8800 0.5394 8.8573 0.5543 0.5721 0.5871 8.8706 0.5398 8.8959 0.5686 0.5314 8.8848 0.5719 0.5580 8.8661 0.5582 0.5779 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9047 0.4416 0.4499 0.4268 -0.8800 0.4606 -0.8573 0.4457 0.4279 0.4129 -0.8706 0.4602 -0.8959 0.4314 0.4686 -0.8848 0.4281 0.4420 -0.8661 0.4418 0.4221 1.6534 0.8260 0.8245 0.8015 1.6692 0.8116 1.6588 0.8198 0.7989 0.8095 1.6693 0.8118 1.6690 0.7965 0.8059 1.6552 0.8264 0.8252 1.6512 0.8244 0.8032 1.6534 0.8260 0.8245 0.8015 1.6692 0.8116 1.6588 0.8198 0.7989 0.8095 1.6693 0.8118 1.6690 0.7965 0.8059 1.6552 0.8264 0.8252 1.6512 0.8244 0.8032 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 0.7027 0.6655 0.2321 0.1230 0.1597 0.7957 0.6363 0.7964 0.1258 0.1736 0.6997 0.8101 0.1207 0.1184 0.6641 0.1461 0.7918 0.5688 0.7476 0.7053 0.6945 0.8032 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 19 5 10 6 7 6 9 6 17 7 12 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007615319 -533.915304489850 1.51073 -0.06644 1.44429 0.42548 -0.04076 0.38471 1.03367 -0.13272 0.90095 1.74519 4.43592 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8475,1.1927,-1.3501;-.4142,1.8167,-.7407;-1.4842,.6994,-.7835;2.6024,.5779,.3999;.1902,.19,2.1185;.9562,-.1151,1.5703;-.8669,-2.6402,-.7605;-.2446,-2.0722,-1.2479;.4124,.0048,3.0323;-.3292,-3.1182,-.1275;2.236,-.3051,.4924;1.8384,-.5043,-.3836;.8365,-.6772,-1.7885;1.166,-.6634,-2.6889;.1788,.0911,-1.6962;-2.1632,-.4238,.4117;-1.5539,-.2892,1.1486;-1.897,-1.2813,.0341;.4132,2.5937,.7507;.2668,1.8762,1.393;-.0844,3.3463,1.0735; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 396.3134877242 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 2.916e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8475,1.1927,-1.3501;-.4142,1.8167,-.7407;-1.4842,.6994,-.7835;2.6024,.5779,.3999;.1902,.19,2.1185;.9562,-.1151,1.5703;-.8669,-2.6402,-.7605;-.2446,-2.0722,-1.2479;.4124,.0048,3.0323;-.3292,-3.1182,-.1275;2.236,-.3051,.4924;1.8384,-.5043,-.3836;.8365,-.6772,-1.7885;1.166,-.6634,-2.6889;.1788,.0911,-1.6962;-2.1632,-.4238,.4117;-1.5539,-.2892,1.1486;-1.897,-1.2813,.0341;.4132,2.5937,.7507;.2668,1.8762,1.393;-.0844,3.3463,1.0735; -533.96639655 396.31348772 -930.27988428 -1525.67578356 595.39589929 -1064.74059426 530.77419771 2.00601423 35.000068184996 35.000068184996 70.000136369993 -35.077988684639 -3.125277071250 -38.203265755889 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 0.0000 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 -530.6377 -530.4864 -530.4387 -530.3295 -529.9224 -529.6509 -529.4531 -30.8560 -30.5388 -30.3589 -30.1394 -29.9177 -29.6420 -29.2218 -16.8116 -16.6255 -16.2391 -16.1572 -15.8679 -15.4923 -15.3305 -13.3561 -13.1919 -12.4526 -12.2017 -11.9376 -11.8986 -11.2188 -10.5144 -10.3303 -10.2139 -10.0846 -9.7300 -9.6399 -9.2041 2.4167 3.5059 3.9792 4.3374 4.5322 5.6718 6.9500 7.4943 7.6015 8.0972 8.9878 9.1825 9.4287 10.0639 22.1075 22.5620 23.0165 23.3304 23.5006 23.9047 24.6644 24.9282 25.2300 25.7727 26.3319 26.5903 26.7264 27.1632 27.4856 27.6629 28.1466 28.9163 29.0241 29.7558 30.1581 30.9282 31.1564 31.5956 31.9776 32.2249 32.6100 33.1066 33.6768 34.3182 34.4960 36.2384 37.1984 37.9591 38.6632 46.4898 47.4930 47.9332 48.0484 48.1773 48.3094 48.3351 48.5105 48.5987 48.6402 48.6956 48.7523 48.9375 49.0081 49.0383 49.2597 49.4873 49.5131 49.6824 50.7127 50.8729 51.9609 53.1864 53.3150 53.6208 53.9869 55.0567 55.4842 67.1834 67.8523 68.0061 68.6859 69.4540 70.0548 70.6207 73.2369 73.6613 74.1121 74.4382 74.8877 75.0668 77.2620 687.3313 687.9432 691.2826 693.5000 694.0195 694.6735 696.9060 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.904738 0.441888 0.449603 0.426760 -0.879969 0.460516 -0.857237 0.445452 0.427976 0.412949 -0.870590 0.460247 -0.896050 0.431465 0.468729 -0.884622 0.428039 0.441969 -0.866261 0.441798 0.422076 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9047 0.5581 0.5504 0.5732 8.8800 0.5395 8.8572 0.5545 0.5720 0.5871 8.8706 0.5398 8.8961 0.5685 0.5313 8.8846 0.5720 0.5580 8.8663 0.5582 0.5779 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9047 0.4419 0.4496 0.4268 -0.8800 0.4605 -0.8572 0.4455 0.4280 0.4129 -0.8706 0.4602 -0.8961 0.4315 0.4687 -0.8846 0.4280 0.4420 -0.8663 0.4418 0.4221 1.6533 0.8259 0.8248 0.8015 1.6692 0.8117 1.6588 0.8199 0.7989 0.8095 1.6695 0.8117 1.6688 0.7965 0.8057 1.6554 0.8264 0.8252 1.6509 0.8244 0.8033 1.6533 0.8259 0.8248 0.8015 1.6692 0.8117 1.6588 0.8199 0.7989 0.8095 1.6695 0.8117 1.6688 0.7965 0.8057 1.6554 0.8264 0.8252 1.6509 0.8244 0.8033 -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 0.7026 0.6657 0.2319 0.1230 0.1599 0.7958 0.6361 0.7964 0.1260 0.1738 0.6998 0.8101 0.1206 0.1184 0.6640 0.1460 0.7918 0.5688 0.7477 0.7055 0.6943 0.8032 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 19 5 10 6 7 6 9 6 17 7 12 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007614435 -533.915313610174 1.51229 -0.06630 1.44599 0.42347 -0.04072 0.38275 1.02803 -0.13185 0.89617 1.74371 4.43215 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8474,1.1928,-1.3503;-.4156,1.8177,-.7408;-1.4846,.6994,-.7842;2.6053,.5752,.4003;.1907,.1904,2.1174;.9571,-.1149,1.5699;-.867,-2.6401,-.76;-.2443,-2.0726,-1.2476;.4122,.0052,3.0313;-.3292,-3.1183,-.1268;2.2363,-.3068,.4921;1.8384,-.5044,-.3842;.8357,-.6771,-1.7889;1.1653,-.6638,-2.6891;.1829,.0951,-1.6948;-2.1633,-.4236,.4117;-1.5544,-.2892,1.149;-1.898,-1.2819,.0353;.4122,2.594,.7508;.266,1.8757,1.3925;-.0865,3.3461,1.0735; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 396.3097671811 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 2.916e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8474,1.1928,-1.3503;-.4156,1.8177,-.7408;-1.4846,.6994,-.7842;2.6053,.5752,.4003;.1907,.1904,2.1174;.9571,-.1149,1.5699;-.867,-2.6401,-.76;-.2443,-2.0726,-1.2476;.4122,.0052,3.0313;-.3292,-3.1183,-.1268;2.2363,-.3068,.4921;1.8384,-.5044,-.3842;.8357,-.6771,-1.7889;1.1653,-.6638,-2.6891;.1829,.0951,-1.6948;-2.1633,-.4236,.4117;-1.5544,-.2892,1.149;-1.898,-1.2819,.0353;.4122,2.594,.7508;.266,1.8757,1.3925;-.0865,3.3461,1.0735; -533.96639059 396.30976718 -930.27615777 -1525.67220045 595.39604268 -1064.74019667 530.77380607 2.00601496 35.000068722920 35.000068722920 70.000137445839 -35.077944663117 -3.125276093622 -38.203220756738 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 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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 -530.6378 -530.4836 -530.4409 -530.3265 -529.9194 -529.6508 -529.4503 -30.8563 -30.5375 -30.3567 -30.1379 -29.9135 -29.6407 -29.2207 -16.8107 -16.6263 -16.2372 -16.1558 -15.8641 -15.4926 -15.3280 -13.3549 -13.1915 -12.4501 -12.2006 -11.9358 -11.8977 -11.2159 -10.5139 -10.3287 -10.2154 -10.0814 -9.7282 -9.6393 -9.2017 2.4177 3.5079 3.9803 4.3365 4.5295 5.6726 6.9495 7.4985 7.6011 8.1013 8.9875 9.1824 9.4282 10.0673 22.1062 22.5632 23.0127 23.3335 23.5056 23.9048 24.6645 24.9242 25.2304 25.7717 26.3278 26.5908 26.7248 27.1657 27.4900 27.6639 28.1489 28.9179 29.0232 29.7579 30.1618 30.9325 31.1551 31.5877 31.9747 32.2229 32.6096 33.1066 33.6715 34.3172 34.4968 36.2332 37.2012 37.9554 38.6735 46.4907 47.4912 47.9356 48.0478 48.1783 48.3099 48.3328 48.5149 48.5985 48.6399 48.6982 48.7554 48.9362 49.0076 49.0422 49.2617 49.4848 49.5155 49.6862 50.7137 50.8739 51.9631 53.1862 53.3142 53.6180 53.9894 55.0578 55.4837 67.1788 67.8570 68.0149 68.6834 69.4560 70.0597 70.6199 73.2392 73.6453 74.1059 74.4387 74.8992 75.0612 77.2735 687.3346 687.9410 691.2864 693.4977 694.0180 694.6764 696.9074 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.904704 0.441863 0.449692 0.426734 -0.879970 0.460579 -0.857215 0.445530 0.427945 0.412830 -0.870527 0.460196 -0.896020 0.431434 0.468729 -0.884617 0.427995 0.442013 -0.866334 0.441841 0.422005 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9047 0.5581 0.5503 0.5733 8.8800 0.5394 8.8572 0.5545 0.5721 0.5872 8.8705 0.5398 8.8960 0.5686 0.5313 8.8846 0.5720 0.5580 8.8663 0.5582 0.5780 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9047 0.4419 0.4497 0.4267 -0.8800 0.4606 -0.8572 0.4455 0.4279 0.4128 -0.8705 0.4602 -0.8960 0.4314 0.4687 -0.8846 0.4280 0.4420 -0.8663 0.4418 0.4220 1.6534 0.8259 0.8247 0.8014 1.6692 0.8117 1.6588 0.8199 0.7989 0.8095 1.6695 0.8117 1.6688 0.7965 0.8057 1.6554 0.8264 0.8251 1.6508 0.8244 0.8033 1.6534 0.8259 0.8247 0.8014 1.6692 0.8117 1.6588 0.8199 0.7989 0.8095 1.6695 0.8117 1.6688 0.7965 0.8057 1.6554 0.8264 0.8251 1.6508 0.8244 0.8033 -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 0.7025 0.6657 0.2320 0.1230 0.1598 0.7958 0.6361 0.7964 0.1261 0.1738 0.6999 0.8102 0.1205 0.1183 0.6639 0.1461 0.7918 0.5687 0.7478 0.7055 0.6941 0.8033 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 19 5 10 6 7 6 9 6 17 7 12 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007613264 -533.915314834780 1.51516 -0.06721 1.44795 0.42484 -0.04135 0.38349 1.03072 -0.13257 0.89815 1.74651 4.43927 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8474,1.1928,-1.3503;-.4156,1.8177,-.7408;-1.4846,.6994,-.7842;2.6053,.5752,.4003;.1907,.1904,2.1174;.9571,-.1149,1.5699;-.867,-2.6401,-.76;-.2443,-2.0726,-1.2476;.4122,.0052,3.0313;-.3292,-3.1183,-.1268;2.2363,-.3068,.4921;1.8384,-.5044,-.3842;.8357,-.6771,-1.7889;1.1653,-.6638,-2.6891;.1829,.0951,-1.6948;-2.1633,-.4236,.4117;-1.5544,-.2892,1.149;-1.898,-1.2819,.0353;.4122,2.594,.7508;.266,1.8757,1.3925;-.0865,3.3461,1.0735; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 396.3097671811 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 2.916e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.009 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.8474,1.1928,-1.3503;-.4156,1.8177,-.7408;-1.4846,.6994,-.7842;2.6053,.5752,.4003;.1907,.1904,2.1174;.9571,-.1149,1.5699;-.867,-2.6401,-.76;-.2443,-2.0726,-1.2476;.4122,.0052,3.0313;-.3292,-3.1183,-.1268;2.2363,-.3068,.4921;1.8384,-.5044,-.3842;.8357,-.6771,-1.7889;1.1653,-.6638,-2.6891;.1829,.0951,-1.6948;-2.1633,-.4236,.4117;-1.5544,-.2892,1.149;-1.898,-1.2819,.0353;.4122,2.594,.7508;.266,1.8757,1.3925;-.0865,3.3461,1.0735; -533.96638563 396.30976718 -930.27615281 -1525.67184529 595.39569247 -1064.73987989 530.77349426 2.00601554 35.000068722903 35.000068722903 70.000137445806 -35.077935543930 -3.125275682052 -38.203211225982 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 0.0000 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 0.0000 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 -530.6377 -530.4840 -530.4402 -530.3251 -529.9173 -529.6519 -529.4500 -30.8562 -30.5375 -30.3564 -30.1376 -29.9129 -29.6407 -29.2207 -16.8106 -16.6262 -16.2371 -16.1555 -15.8635 -15.4928 -15.3278 -13.3548 -13.1914 -12.4498 -12.2005 -11.9355 -11.8974 -11.2157 -10.5138 -10.3286 -10.2152 -10.0811 -9.7277 -9.6393 -9.2016 2.4177 3.5080 3.9803 4.3366 4.5295 5.6727 6.9495 7.4987 7.6012 8.1016 8.9877 9.1826 9.4282 10.0673 22.1062 22.5633 23.0128 23.3335 23.5056 23.9050 24.6646 24.9243 25.2304 25.7720 26.3279 26.5910 26.7250 27.1659 27.4902 27.6642 28.1489 28.9180 29.0234 29.7581 30.1619 30.9327 31.1554 31.5878 31.9749 32.2231 32.6097 33.1065 33.6718 34.3174 34.4971 36.2333 37.2013 37.9554 38.6736 46.4910 47.4914 47.9358 48.0479 48.1782 48.3100 48.3329 48.5151 48.5987 48.6400 48.6985 48.7559 48.9365 49.0078 49.0422 49.2620 49.4849 49.5159 49.6862 50.7138 50.8741 51.9632 53.1864 53.3142 53.6181 53.9894 55.0582 55.4839 67.1791 67.8572 68.0152 68.6838 69.4560 70.0597 70.6199 73.2394 73.6458 74.1061 74.4389 74.8993 75.0611 77.2735 687.3351 687.9415 691.2875 693.4985 694.0181 694.6767 696.9068 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.904721 0.441865 0.449701 0.426729 -0.879971 0.460578 -0.857190 0.445523 0.427944 0.412816 -0.870514 0.460192 -0.896025 0.431435 0.468733 -0.884614 0.427993 0.442011 -0.866317 0.441836 0.421997 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9047 0.5581 0.5503 0.5733 8.8800 0.5394 8.8572 0.5545 0.5721 0.5872 8.8705 0.5398 8.8960 0.5686 0.5313 8.8846 0.5720 0.5580 8.8663 0.5582 0.5780 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9047 0.4419 0.4497 0.4267 -0.8800 0.4606 -0.8572 0.4455 0.4279 0.4128 -0.8705 0.4602 -0.8960 0.4314 0.4687 -0.8846 0.4280 0.4420 -0.8663 0.4418 0.4220 1.6533 0.8259 0.8247 0.8014 1.6692 0.8117 1.6588 0.8199 0.7989 0.8096 1.6695 0.8117 1.6688 0.7965 0.8057 1.6554 0.8264 0.8251 1.6508 0.8244 0.8033 1.6533 0.8259 0.8247 0.8014 1.6692 0.8117 1.6588 0.8199 0.7989 0.8096 1.6695 0.8117 1.6688 0.7965 0.8057 1.6554 0.8264 0.8251 1.6508 0.8244 0.8033 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 0.7025 0.6657 0.2320 0.1230 0.1598 0.7958 0.6361 0.7964 0.1261 0.1738 0.6999 0.8102 0.1205 0.1183 0.6639 0.1461 0.7918 0.5687 0.7478 0.7055 0.6941 0.8033 0 1 0 2 0 14 1 18 2 15 3 10 4 5 4 8 4 19 5 10 6 7 6 9 6 17 7 12 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007613264 -533.915309876715 1.51516 -0.06725 1.44791 0.42484 -0.04139 0.38345 1.03072 -0.13259 0.89813 1.74646 4.43914