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:-1.176,.8341,-2.4894;-.7957,1.6955,-2.668;-1.5512,.8952,-1.5923;3.0738,.6036,-.4475;-.999,-1.8019,.4133;-1.4662,-.944,.3552;-1.8949,.7804,.1929;-1.1158,1.1838,.6937;-1.6711,-2.4827,.4679;-2.6941,1.1439,.5788;2.1902,.4495,-.1116;1.7185,-.0995,-.7884;.7745,-1.0241,-1.7952;.2468,-1.556,-1.1836;.1263,-.4169,-2.2021;.9703,-.8784,2.3432;.319,-1.3848,1.8362;1.6943,-.7405,1.7206;.1755,1.627,1.4658;.9154,1.5723,.8372;.3644,.8604,2.0448; 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 396.9461038803 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 2.999e-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 0.005 sec Total time needed 0.011 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:-1.176,.8341,-2.4894;-.7957,1.6955,-2.668;-1.5512,.8952,-1.5923;3.0738,.6036,-.4475;-.999,-1.8019,.4133;-1.4662,-.944,.3552;-1.8949,.7804,.1929;-1.1158,1.1838,.6937;-1.6711,-2.4827,.4679;-2.6941,1.1439,.5788;2.1902,.4495,-.1116;1.7185,-.0995,-.7884;.7745,-1.0241,-1.7952;.2468,-1.556,-1.1836;.1263,-.4169,-2.2021;.9703,-.8784,2.3432;.319,-1.3848,1.8362;1.6943,-.7405,1.7206;.1755,1.627,1.4658;.9154,1.5723,.8372;.3644,.8604,2.0448; -533.96882459 396.94610388 -930.91492847 -1526.91524786 596.00031939 -1064.72599558 530.75717099 2.00605108 34.999996050975 34.999996050975 69.999992101950 -35.075147273320 -3.124676037441 -38.199823310762 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 -530.7483 -530.6584 -530.1650 -530.0315 -529.9247 -529.7566 -529.7549 -30.9123 -30.5137 -30.2375 -30.1550 -29.8762 -29.5979 -29.4860 -16.9465 -16.4577 -16.1817 -16.0170 -15.6103 -15.5960 -15.5637 -13.5084 -13.0971 -12.6351 -12.1854 -11.9605 -11.8605 -11.1749 -10.5981 -10.4293 -9.9936 -9.9607 -9.8947 -9.5759 -9.4742 2.4241 3.6936 3.8063 4.1943 5.3505 5.9796 6.2712 7.2687 7.7162 8.2700 8.3992 8.7573 9.5882 9.8711 21.8407 22.4800 22.9353 23.5250 23.7027 23.8795 24.4998 25.1237 25.2306 25.7335 26.1248 26.4070 26.7845 27.6733 27.7595 27.9390 28.2658 28.4327 29.0623 29.5468 30.1028 30.4067 30.9586 31.4302 31.8172 32.3332 32.7942 33.5823 33.8241 34.7219 35.4393 35.8429 37.0851 38.0636 38.6814 45.9773 47.6811 47.8912 48.0064 48.1322 48.1631 48.3928 48.4564 48.5577 48.7368 48.8398 48.8903 48.9636 49.0501 49.1738 49.2460 49.3178 49.6105 49.8852 50.2543 51.3651 52.3589 52.7110 53.2976 53.7117 54.3968 54.8121 55.0814 65.7753 67.6396 67.8588 68.5019 68.9000 69.7791 70.3717 72.9605 73.4375 73.8391 74.1368 74.4070 76.0353 76.6980 686.4137 689.2235 691.1180 692.2185 693.6717 695.4636 695.9124 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 -0.858839 0.416688 0.449084 0.419786 -0.871537 0.454287 -0.892554 0.469123 0.428563 0.432061 -0.897816 0.453119 -0.889563 0.436806 0.446983 -0.865990 0.435445 0.426974 -0.887877 0.448137 0.447120 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 8.8588 0.5833 0.5509 0.5802 8.8715 0.5457 8.8926 0.5309 0.5714 0.5679 8.8978 0.5469 8.8896 0.5632 0.5530 8.8660 0.5646 0.5730 8.8879 0.5519 0.5529 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 -0.8588 0.4167 0.4491 0.4198 -0.8715 0.4543 -0.8926 0.4691 0.4286 0.4321 -0.8978 0.4531 -0.8896 0.4368 0.4470 -0.8660 0.4354 0.4270 -0.8879 0.4481 0.4471 1.6633 0.8066 0.8164 0.8056 1.6711 0.8141 1.6699 0.8057 0.7986 0.7956 1.6284 0.8236 1.6597 0.8196 0.8229 1.6669 0.8241 0.8224 1.6778 0.8149 0.8226 1.6633 0.8066 0.8164 0.8056 1.6711 0.8141 1.6699 0.8057 0.7986 0.7956 1.6284 0.8236 1.6597 0.8196 0.8229 1.6669 0.8241 0.8224 1.6778 0.8149 0.8226 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 0.8071 0.6954 0.1333 0.1183 0.8030 0.6706 0.7962 0.1371 0.5809 0.7921 0.2221 0.6347 0.1864 0.7377 0.6907 0.7332 0.7617 0.1374 0.7168 0.6896 0 1 0 2 0 14 2 6 3 10 4 5 4 8 5 6 6 7 6 9 7 18 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007639435 -533.916574136110 -0.76292 -0.08123 -0.84415 0.29750 -0.02242 0.27508 -0.32092 0.06825 -0.25267 0.92310 2.34632 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:-1.1776,.834,-2.4903;-.7957,1.6946,-2.6689;-1.551,.8953,-1.5925;3.0721,.6061,-.4502;-.9987,-1.8016,.4154;-1.4661,-.9443,.3516;-1.8946,.7808,.1928;-1.116,1.1837,.6947;-1.6708,-2.4826,.4669;-2.694,1.1439,.5785;2.1902,.4495,-.1123;1.7188,-.1019,-.7876;.7741,-1.0251,-1.796;.2451,-1.554,-1.1831;.1288,-.4135,-2.201;.9695,-.8781,2.3448;.3198,-1.386,1.8376;1.6949,-.7423,1.7239;.1761,1.6267,1.4654;.9154,1.571,.8364;.3653,.8609,2.0453; 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 396.9118954123 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 2.998e-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 0.005 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:-1.1776,.834,-2.4903;-.7957,1.6946,-2.6689;-1.551,.8953,-1.5925;3.0721,.6061,-.4502;-.9987,-1.8016,.4154;-1.4661,-.9443,.3516;-1.8946,.7808,.1928;-1.116,1.1837,.6947;-1.6708,-2.4826,.4669;-2.694,1.1439,.5785;2.1902,.4495,-.1123;1.7188,-.1019,-.7876;.7741,-1.0251,-1.796;.2451,-1.554,-1.1831;.1288,-.4135,-2.201;.9695,-.8781,2.3448;.3198,-1.386,1.8376;1.6949,-.7423,1.7239;.1761,1.6267,1.4654;.9154,1.571,.8364;.3653,.8609,2.0453; -533.96878718 396.91189541 -930.88068260 -1526.84144598 595.96076339 -1064.72873212 530.75994494 2.00604575 34.999997500217 34.999997500217 69.999995000433 -35.075541978262 -3.124681192752 -38.200223171014 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 -530.7471 -530.6598 -530.1671 -530.0285 -529.9232 -529.7584 -529.7562 -30.9132 -30.5158 -30.2408 -30.1570 -29.8794 -29.6011 -29.4896 -16.9469 -16.4586 -16.1848 -16.0192 -15.6144 -15.5980 -15.5667 -13.5093 -13.0955 -12.6384 -12.1857 -11.9614 -11.8623 -11.1789 -10.5990 -10.4307 -9.9935 -9.9608 -9.8962 -9.5799 -9.4750 2.4232 3.6936 3.8073 4.1947 5.3500 5.9786 6.2704 7.2707 7.7150 8.2722 8.4000 8.7560 9.5888 9.8687 21.8431 22.4790 22.9328 23.5245 23.7022 23.8800 24.4996 25.1228 25.2346 25.7362 26.1292 26.4107 26.7891 27.6710 27.7623 27.9308 28.2678 28.4332 29.0628 29.5361 30.1004 30.4134 30.9556 31.4348 31.8172 32.3353 32.7930 33.5795 33.8237 34.7141 35.4342 35.8362 37.0981 38.0730 38.6869 45.9783 47.6795 47.8916 48.0066 48.1305 48.1627 48.3923 48.4517 48.5584 48.7369 48.8373 48.8904 48.9611 49.0483 49.1719 49.2435 49.3157 49.6054 49.8850 50.2505 51.3576 52.3580 52.7006 53.2979 53.7106 54.3932 54.8135 55.0966 65.7795 67.6484 67.8692 68.4950 68.9001 69.7877 70.3819 72.9577 73.4491 73.8467 74.1484 74.4122 76.0240 76.7075 686.4165 689.2233 691.1217 692.2182 693.6706 695.4658 695.9146 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 -0.858706 0.416682 0.449026 0.419810 -0.871517 0.454329 -0.892631 0.469168 0.428606 0.432085 -0.897836 0.452902 -0.889365 0.436654 0.446713 -0.865877 0.435669 0.426915 -0.887972 0.448098 0.447248 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 8.8587 0.5833 0.5510 0.5802 8.8715 0.5457 8.8926 0.5308 0.5714 0.5679 8.8978 0.5471 8.8894 0.5633 0.5533 8.8659 0.5643 0.5731 8.8880 0.5519 0.5528 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 -0.8587 0.4167 0.4490 0.4198 -0.8715 0.4543 -0.8926 0.4692 0.4286 0.4321 -0.8978 0.4529 -0.8894 0.4367 0.4467 -0.8659 0.4357 0.4269 -0.8880 0.4481 0.4472 1.6635 0.8065 0.8165 0.8056 1.6712 0.8141 1.6698 0.8057 0.7986 0.7956 1.6282 0.8238 1.6598 0.8198 0.8232 1.6670 0.8238 0.8223 1.6777 0.8150 0.8225 1.6635 0.8065 0.8165 0.8056 1.6712 0.8141 1.6698 0.8057 0.7986 0.7956 1.6282 0.8238 1.6598 0.8198 0.8232 1.6670 0.8238 0.8223 1.6777 0.8150 0.8225 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 0.8071 0.6954 0.1335 0.1183 0.8030 0.6706 0.7962 0.1370 0.5810 0.7921 0.2221 0.6349 0.1865 0.7376 0.6907 0.7332 0.7622 0.1372 0.7167 0.6897 0 1 0 2 0 14 2 6 3 10 4 5 4 8 5 6 6 7 6 9 7 18 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007638474 -533.916570335300 -0.75848 -0.08214 -0.84062 0.29852 -0.02321 0.27531 -0.32270 0.07010 -0.25260 0.91991 2.33823 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:-1.1773,.8342,-2.4906;-.796,1.695,-2.6695;-1.5513,.8959,-1.5932;3.0709,.6085,-.4519;-.9981,-1.8017,.4136;-1.4655,-.944,.3551;-1.8942,.7809,.1921;-1.1156,1.1838,.694;-1.6703,-2.4825,.4658;-2.6936,1.1441,.5779;2.1905,.4486,-.1119;1.7182,-.1008,-.788;.7737,-1.0249,-1.7959;.245,-1.5544,-1.1832;.128,-.4144,-2.2016;.9693,-.8788,2.3466;.3191,-1.3854,1.8389;1.6953,-.7437,1.7263;.1765,1.6262,1.4652;.9158,1.5698,.8362;.3651,.8605,2.0454; 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 396.9026953577 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 2.998e-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:-1.1773,.8342,-2.4906;-.796,1.695,-2.6695;-1.5513,.8959,-1.5932;3.0709,.6085,-.4519;-.9981,-1.8017,.4136;-1.4655,-.944,.3551;-1.8942,.7809,.1921;-1.1156,1.1838,.694;-1.6703,-2.4825,.4658;-2.6936,1.1441,.5779;2.1905,.4486,-.1119;1.7182,-.1008,-.788;.7737,-1.0249,-1.7959;.245,-1.5544,-1.1832;.128,-.4144,-2.2016;.9693,-.8788,2.3466;.3191,-1.3854,1.8389;1.6953,-.7437,1.7263;.1765,1.6262,1.4652;.9158,1.5698,.8362;.3651,.8605,2.0454; -533.96877838 396.90269536 -930.87147374 -1526.82374115 595.95226741 -1064.72997198 530.76119360 2.00604337 34.999994971680 34.999994971680 69.999989943361 -35.075690599704 -3.124682400821 -38.200373000526 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 -530.7483 -530.6606 -530.1645 -530.0293 -529.9217 -529.7599 -529.7533 -30.9140 -30.5169 -30.2391 -30.1572 -29.8795 -29.6041 -29.4872 -16.9475 -16.4591 -16.1836 -16.0185 -15.6125 -15.5990 -15.5693 -13.5088 -13.0954 -12.6372 -12.1856 -11.9607 -11.8636 -11.1778 -10.5989 -10.4319 -9.9924 -9.9611 -9.8948 -9.5765 -9.4779 2.4238 3.6937 3.8084 4.1954 5.3472 5.9844 6.2701 7.2679 7.7158 8.2721 8.3964 8.7590 9.5897 9.8699 21.8425 22.4807 22.9355 23.5245 23.7026 23.8815 24.4965 25.1212 25.2379 25.7388 26.1303 26.4109 26.7907 27.6680 27.7616 27.9358 28.2688 28.4353 29.0600 29.5420 30.0993 30.4080 30.9547 31.4333 31.8173 32.3333 32.7948 33.5798 33.8297 34.7142 35.4332 35.8329 37.0989 38.0671 38.6842 45.9801 47.6795 47.8895 48.0066 48.1281 48.1639 48.3915 48.4535 48.5582 48.7367 48.8392 48.8891 48.9629 49.0498 49.1688 49.2416 49.3148 49.6087 49.8836 50.2485 51.3624 52.3618 52.7001 53.3002 53.7148 54.3956 54.8111 55.0877 65.7791 67.6481 67.8657 68.5024 68.8980 69.7873 70.3866 72.9675 73.4403 73.8470 74.1464 74.4175 76.0274 76.7008 686.4169 689.2241 691.1178 692.2129 693.6732 695.4679 695.9142 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 -0.858727 0.416636 0.449052 0.419796 -0.871446 0.454253 -0.892563 0.469133 0.428607 0.432044 -0.897846 0.452907 -0.889510 0.436806 0.446749 -0.865740 0.435531 0.427066 -0.887987 0.448081 0.447158 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 8.8587 0.5834 0.5509 0.5802 8.8714 0.5457 8.8926 0.5309 0.5714 0.5680 8.8978 0.5471 8.8895 0.5632 0.5533 8.8657 0.5645 0.5729 8.8880 0.5519 0.5528 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 -0.8587 0.4166 0.4491 0.4198 -0.8714 0.4543 -0.8926 0.4691 0.4286 0.4320 -0.8978 0.4529 -0.8895 0.4368 0.4467 -0.8657 0.4355 0.4271 -0.8880 0.4481 0.4472 1.6635 0.8066 0.8165 0.8056 1.6713 0.8141 1.6699 0.8057 0.7986 0.7957 1.6282 0.8238 1.6597 0.8197 0.8232 1.6671 0.8240 0.8221 1.6777 0.8151 0.8225 1.6635 0.8066 0.8165 0.8056 1.6713 0.8141 1.6699 0.8057 0.7986 0.7957 1.6282 0.8238 1.6597 0.8197 0.8232 1.6671 0.8240 0.8221 1.6777 0.8151 0.8225 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 0.8071 0.6954 0.1333 0.1183 0.8030 0.6707 0.7962 0.1370 0.5810 0.7921 0.2221 0.6349 0.1865 0.7374 0.6908 0.7333 0.7623 0.1371 0.7165 0.6898 0 1 0 2 0 14 2 6 3 10 4 5 4 8 5 6 6 7 6 9 7 18 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007637835 -533.916573409152 -0.76214 -0.08128 -0.84342 0.30209 -0.02437 0.27773 -0.32129 0.07016 -0.25113 0.92280 2.34556 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:-1.1773,.8342,-2.4906;-.796,1.695,-2.6695;-1.5513,.8959,-1.5932;3.0709,.6085,-.4519;-.9981,-1.8017,.4136;-1.4655,-.944,.3551;-1.8942,.7809,.1921;-1.1156,1.1838,.694;-1.6703,-2.4825,.4658;-2.6936,1.1441,.5779;2.1905,.4486,-.1119;1.7182,-.1008,-.788;.7737,-1.0249,-1.7959;.245,-1.5544,-1.1832;.128,-.4144,-2.2016;.9693,-.8788,2.3466;.3191,-1.3854,1.8389;1.6953,-.7437,1.7263;.1765,1.6262,1.4652;.9158,1.5698,.8362;.3651,.8605,2.0454; 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 396.9026953577 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 2.998e-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 0.005 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:-1.1773,.8342,-2.4906;-.796,1.695,-2.6695;-1.5513,.8959,-1.5932;3.0709,.6085,-.4519;-.9981,-1.8017,.4136;-1.4655,-.944,.3551;-1.8942,.7809,.1921;-1.1156,1.1838,.694;-1.6703,-2.4825,.4658;-2.6936,1.1441,.5779;2.1905,.4486,-.1119;1.7182,-.1008,-.788;.7737,-1.0249,-1.7959;.245,-1.5544,-1.1832;.128,-.4144,-2.2016;.9693,-.8788,2.3466;.3191,-1.3854,1.8389;1.6953,-.7437,1.7263;.1765,1.6262,1.4652;.9158,1.5698,.8362;.3651,.8605,2.0454; -533.96878273 396.90269536 -930.87147809 -1526.82397325 595.95249516 -1064.73025130 530.76146857 2.00604285 34.999994972322 34.999994972322 69.999989944644 -35.075698584450 -3.124682690834 -38.200381275284 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 -530.7479 -530.6608 -530.1648 -530.0300 -529.9223 -529.7606 -529.7535 -30.9141 -30.5169 -30.2392 -30.1573 -29.8796 -29.6044 -29.4873 -16.9475 -16.4591 -16.1836 -16.0187 -15.6125 -15.5992 -15.5695 -13.5088 -13.0955 -12.6372 -12.1856 -11.9608 -11.8637 -11.1780 -10.5989 -10.4319 -9.9925 -9.9613 -9.8950 -9.5765 -9.4782 2.4238 3.6937 3.8083 4.1953 5.3471 5.9844 6.2701 7.2678 7.7158 8.2720 8.3963 8.7590 9.5897 9.8699 21.8425 22.4806 22.9355 23.5244 23.7025 23.8815 24.4965 25.1212 25.2378 25.7387 26.1303 26.4109 26.7906 27.6679 27.7615 27.9358 28.2687 28.4352 29.0599 29.5420 30.0992 30.4079 30.9546 31.4333 31.8172 32.3332 32.7947 33.5797 33.8296 34.7141 35.4331 35.8328 37.0988 38.0670 38.6841 45.9800 47.6795 47.8896 48.0065 48.1280 48.1639 48.3915 48.4534 48.5581 48.7366 48.8391 48.8890 48.9628 49.0497 49.1687 49.2414 49.3147 49.6087 49.8835 50.2484 51.3623 52.3617 52.7000 53.3001 53.7148 54.3955 54.8109 55.0877 65.7789 67.6481 67.8656 68.5024 68.8980 69.7873 70.3865 72.9673 73.4402 73.8469 74.1463 74.4175 76.0273 76.7008 686.4167 689.2237 691.1175 692.2126 693.6729 695.4677 695.9140 -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 -0.858732 0.416637 0.449054 0.419799 -0.871450 0.454254 -0.892556 0.469132 0.428609 0.432041 -0.897854 0.452910 -0.889513 0.436809 0.446750 -0.865748 0.435534 0.427071 -0.887996 0.448087 0.447161 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 8.8587 0.5834 0.5509 0.5802 8.8714 0.5457 8.8926 0.5309 0.5714 0.5680 8.8979 0.5471 8.8895 0.5632 0.5533 8.8657 0.5645 0.5729 8.8880 0.5519 0.5528 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 -0.8587 0.4166 0.4491 0.4198 -0.8714 0.4543 -0.8926 0.4691 0.4286 0.4320 -0.8979 0.4529 -0.8895 0.4368 0.4467 -0.8657 0.4355 0.4271 -0.8880 0.4481 0.4472 1.6634 0.8066 0.8165 0.8056 1.6713 0.8141 1.6699 0.8057 0.7986 0.7957 1.6282 0.8238 1.6597 0.8197 0.8232 1.6671 0.8240 0.8220 1.6777 0.8151 0.8225 1.6634 0.8066 0.8165 0.8056 1.6713 0.8141 1.6699 0.8057 0.7986 0.7957 1.6282 0.8238 1.6597 0.8197 0.8232 1.6671 0.8240 0.8220 1.6777 0.8151 0.8225 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 0.8071 0.6954 0.1333 0.1183 0.8030 0.6707 0.7962 0.1370 0.5810 0.7921 0.2221 0.6349 0.1865 0.7374 0.6908 0.7333 0.7623 0.1371 0.7165 0.6898 0 1 0 2 0 14 2 6 3 10 4 5 4 8 5 6 6 7 6 9 7 18 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007637835 -533.916577758320 -0.76214 -0.08125 -0.84339 0.30209 -0.02441 0.27769 -0.32129 0.07014 -0.25115 0.92276 2.34548