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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.5046,-1.5082,.0095;-.2519,-.9227,-.3433;.3064,-2.4033,-.2752;1.2481,1.1075,-1.9439;-.8081,.7716,-1.281;1.8312,-.738,-.924;-2.0039,.8809,1.7316;-1.3597,.2889,2.1702;-.1208,-.9069,2.6328;.6447,-.4961,3.0377;-2.8671,.5598,1.9975;.1808,-1.2247,1.7586;-1.3119,.0839,-.7985;-1.6489,.4943,.0249;.4802,1.6865,-2.1277;.3606,1.6544,-3.078;2.4066,-.1542,-1.4584;3.0674,.1838,-.8511; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.4344437006 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 2.880e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.5046,-1.5082,.0095;-.2519,-.9227,-.3433;.3064,-2.4033,-.2752;1.2481,1.1075,-1.9439;-.8081,.7716,-1.281;1.8312,-.738,-.924;-2.0039,.8809,1.7316;-1.3597,.2889,2.1702;-.1208,-.9069,2.6328;.6447,-.4961,3.0377;-2.8671,.5598,1.9975;.1808,-1.2247,1.7586;-1.3119,.0839,-.7985;-1.6489,.4943,.0249;.4802,1.6865,-2.1277;.3606,1.6544,-3.078;2.4066,-.1542,-1.4584;3.0674,.1838,-.8511; -457.68028691 289.43444370 -747.11473062 -1207.38182118 460.26709056 -912.64999792 454.96971101 2.00595771 29.999985913402 29.999985913402 59.999971826803 -30.069849094166 -2.678337662386 -32.748186756552 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 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 -530.4931 -530.2050 -530.2024 -529.8794 -529.8683 -529.5814 -30.6514 -30.2948 -30.0878 -29.9309 -29.7931 -29.2764 -16.5061 -16.2657 -16.0008 -15.8830 -15.8123 -15.5819 -13.3875 -12.6324 -12.3269 -12.0327 -11.7251 -11.0872 -10.3170 -10.0248 -10.0140 -9.8026 -9.6423 -9.5136 2.8825 3.7170 4.1452 4.4970 4.6161 6.5619 7.7219 7.8097 8.7690 8.9436 9.8379 10.1358 22.6158 23.0802 23.2107 23.9281 23.9931 24.7121 25.2227 25.4166 25.8934 25.9611 26.7547 26.8592 26.9907 27.5249 28.2266 28.7140 29.0581 30.7204 31.2395 31.4473 31.6600 32.1862 33.0560 33.1154 33.3331 33.5978 34.9973 35.1213 38.0832 38.5957 45.6993 47.7765 48.0361 48.3618 48.4320 48.4704 48.7103 48.7150 48.7301 48.7980 48.9174 49.0342 49.2617 49.3240 49.3403 49.4940 49.8494 50.8071 51.9773 53.2933 53.7768 53.8764 54.2911 55.2531 67.7718 68.3728 68.8103 69.1123 70.0217 71.0995 73.4649 73.8542 74.6215 74.6715 75.1594 77.6280 686.0547 689.9297 693.4179 693.8155 694.0854 697.2846 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.893269 0.466143 0.428747 0.446321 0.452378 0.450910 -0.863485 0.446895 -0.863663 0.418470 0.417038 0.450589 -0.917497 0.452863 -0.864002 0.416871 -0.863337 0.418028 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8933 0.5339 0.5713 0.5537 0.5476 0.5491 8.8635 0.5531 8.8637 0.5815 0.5830 0.5494 8.9175 0.5471 8.8640 0.5831 8.8633 0.5820 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 -0.8933 0.4661 0.4287 0.4463 0.4524 0.4509 -0.8635 0.4469 -0.8637 0.4185 0.4170 0.4506 -0.9175 0.4529 -0.8640 0.4169 -0.8633 0.4180 1.6713 0.8075 0.7975 0.8239 0.8197 0.8174 1.6602 0.8232 1.6606 0.8050 0.8059 0.8178 1.6389 0.8196 1.6590 0.8059 1.6613 0.8053 1.6713 0.8075 0.7975 0.8239 0.8197 0.8174 1.6602 0.8232 1.6606 0.8050 0.8059 0.8178 1.6389 0.8196 1.6590 0.8059 1.6613 0.8053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5628 0.7948 0.1350 0.1342 0.2394 0.6789 0.1447 0.6747 0.1448 0.6815 0.6792 0.8070 0.1459 0.1435 0.8058 0.6825 0.6733 0.8072 0.8061 0 1 0 2 0 5 0 11 1 12 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 12 13 14 15 16 17 -0.005522525 -457.637965284691 0.66096 -0.05916 0.60180 -0.73943 0.08385 -0.65558 0.26123 -0.01225 0.24898 0.92409 2.34886 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.5053,-1.5079,.0097;-.2532,-.9228,-.3396;.3069,-2.403,-.2743;1.2507,1.1096,-1.9418;-.8095,.7732,-1.2816;1.8308,-.7361,-.922;-2.0027,.8792,1.7313;-1.3566,.2899,2.1716;-.1224,-.9092,2.6329;.6403,-.4948,3.0388;-2.8651,.557,1.9972;.1813,-1.2234,1.7584;-1.3114,.084,-.7989;-1.652,.495,.0229;.4808,1.6852,-2.1274;.3629,1.6538,-3.0779;2.4051,-.156,-1.4603;3.067,.1841,-.8568; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.4945266706 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 2.880e-02 Time for diagonalization 0.004 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 0.019 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.5053,-1.5079,.0097;-.2532,-.9228,-.3396;.3069,-2.403,-.2743;1.2507,1.1096,-1.9418;-.8095,.7732,-1.2816;1.8308,-.7361,-.922;-2.0027,.8792,1.7313;-1.3566,.2899,2.1716;-.1224,-.9092,2.6329;.6403,-.4948,3.0388;-2.8651,.557,1.9972;.1813,-1.2234,1.7584;-1.3114,.084,-.7989;-1.652,.495,.0229;.4808,1.6852,-2.1274;.3629,1.6538,-3.0779;2.4051,-.156,-1.4603;3.067,.1841,-.8568; -457.68029631 289.49452667 -747.17482298 -1207.50309992 460.32827693 -912.65562896 454.97533265 2.00594530 29.999986102763 29.999986102763 59.999972205525 -30.070642821261 -2.678435330815 -32.749078152076 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 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 -530.4881 -530.2079 -530.1975 -529.8774 -529.8644 -529.5791 -30.6522 -30.3024 -30.0906 -29.9296 -29.7918 -29.2729 -16.5080 -16.2714 -16.0032 -15.8839 -15.8168 -15.5806 -13.3864 -12.6324 -12.3253 -12.0343 -11.7232 -11.0834 -10.3141 -10.0282 -10.0146 -9.8020 -9.6391 -9.5092 2.8880 3.7205 4.1502 4.5027 4.6210 6.5654 7.7288 7.8196 8.7690 8.9504 9.8338 10.1398 22.6215 23.0734 23.2074 23.9323 23.9926 24.7133 25.2222 25.4156 25.9008 25.9671 26.7476 26.8690 26.9854 27.5340 28.2300 28.7171 29.0549 30.7213 31.2381 31.4473 31.6689 32.1821 33.0483 33.1289 33.3431 33.5987 35.0047 35.1254 38.1025 38.5793 45.7067 47.7743 48.0380 48.3680 48.4287 48.4683 48.7048 48.7127 48.7351 48.8012 48.9176 49.0336 49.2642 49.3241 49.3431 49.4981 49.8529 50.8089 51.9664 53.2905 53.7813 53.8677 54.2892 55.2398 67.8027 68.4005 68.8038 69.1129 70.0287 71.0831 73.4603 73.8806 74.6383 74.7050 75.1648 77.6355 686.0618 689.9332 693.4184 693.8179 694.0912 697.2800 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.893327 0.466317 0.428860 0.446362 0.452541 0.451131 -0.863762 0.446746 -0.863533 0.418464 0.417083 0.450621 -0.917493 0.452840 -0.864321 0.416950 -0.863446 0.417966 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8933 0.5337 0.5711 0.5536 0.5475 0.5489 8.8638 0.5533 8.8635 0.5815 0.5829 0.5494 8.9175 0.5472 8.8643 0.5830 8.8634 0.5820 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 -0.8933 0.4663 0.4289 0.4464 0.4525 0.4511 -0.8638 0.4467 -0.8635 0.4185 0.4171 0.4506 -0.9175 0.4528 -0.8643 0.4170 -0.8634 0.4180 1.6713 0.8073 0.7974 0.8240 0.8195 0.8172 1.6598 0.8235 1.6610 0.8050 0.8058 0.8178 1.6389 0.8195 1.6586 0.8059 1.6613 0.8053 1.6713 0.8073 0.7974 0.8240 0.8195 0.8172 1.6598 0.8235 1.6610 0.8050 0.8058 0.8178 1.6389 0.8195 1.6586 0.8059 1.6613 0.8053 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5628 0.7947 0.1350 0.1344 0.2392 0.6787 0.1449 0.6747 0.1445 0.6813 0.6790 0.8069 0.1456 0.1440 0.8058 0.6824 0.6736 0.8071 0.8062 0 1 0 2 0 5 0 11 1 12 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 12 13 14 15 16 17 -0.005523744 -457.637959299089 0.66115 -0.05801 0.60314 -0.72268 0.07908 -0.64359 0.26650 -0.01336 0.25314 0.91765 2.33247 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.505,-1.5066,.0116;-.2505,-.9211,-.3434;.3079,-2.4017,-.2729;1.2496,1.1074,-1.9426;-.8098,.7726,-1.2824;1.8302,-.7363,-.9228;-2.0025,.8789,1.7324;-1.3571,.2875,2.1709;-.1232,-.9088,2.634;.6395,-.4943,3.0394;-2.8652,.5563,1.9966;.1801,-1.2241,1.7598;-1.3118,.0843,-.7986;-1.6501,.496,.0237;.4815,1.6857,-2.1273;.3625,1.655,-3.0777;2.4046,-.156,-1.4606;3.0676,.1829,-.8579; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.5059796875 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 2.880e-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 0.019 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.505,-1.5066,.0116;-.2505,-.9211,-.3434;.3079,-2.4017,-.2729;1.2496,1.1074,-1.9426;-.8098,.7726,-1.2824;1.8302,-.7363,-.9228;-2.0025,.8789,1.7324;-1.3571,.2875,2.1709;-.1232,-.9088,2.634;.6395,-.4943,3.0394;-2.8652,.5563,1.9966;.1801,-1.2241,1.7598;-1.3118,.0843,-.7986;-1.6501,.496,.0237;.4815,1.6857,-2.1273;.3625,1.655,-3.0777;2.4046,-.156,-1.4606;3.0676,.1829,-.8579; -457.68030823 289.50597969 -747.18628792 -1207.52226827 460.33598035 -912.65611764 454.97580941 2.00594427 29.999986690947 29.999986690947 59.999973381893 -30.070755294752 -2.678462461384 -32.749217756136 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 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 -530.4914 -530.2053 -530.1992 -529.8723 -529.8643 -529.5830 -30.6555 -30.3043 -30.0930 -29.9292 -29.7908 -29.2755 -16.5111 -16.2761 -16.0080 -15.8837 -15.8169 -15.5811 -13.3877 -12.6340 -12.3250 -12.0346 -11.7220 -11.0860 -10.3170 -10.0258 -10.0179 -9.8014 -9.6383 -9.5121 2.8873 3.7218 4.1502 4.5032 4.6224 6.5632 7.7280 7.8215 8.7798 8.9542 9.8315 10.1365 22.6171 23.0758 23.2104 23.9357 23.9957 24.7095 25.2203 25.4189 25.8963 25.9612 26.7534 26.8655 26.9797 27.5311 28.2275 28.7184 29.0576 30.7207 31.2501 31.4472 31.6706 32.1878 33.0585 33.1233 33.3422 33.6047 35.0049 35.1246 38.0942 38.5816 45.7072 47.7764 48.0352 48.3615 48.4287 48.4674 48.7048 48.7093 48.7355 48.8019 48.9178 49.0325 49.2653 49.3260 49.3398 49.4986 49.8525 50.8063 51.9677 53.2881 53.7700 53.8719 54.2912 55.2466 67.8060 68.4098 68.8204 69.1272 70.0268 71.0755 73.4772 73.8884 74.6479 74.7138 75.1598 77.6321 686.0617 689.9355 693.4406 693.8157 694.1074 697.2789 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.893326 0.466261 0.428841 0.446377 0.452387 0.451022 -0.863863 0.446815 -0.863539 0.418517 0.417021 0.450773 -0.917398 0.452854 -0.864339 0.416889 -0.863460 0.418168 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8933 0.5337 0.5712 0.5536 0.5476 0.5490 8.8639 0.5532 8.8635 0.5815 0.5830 0.5492 8.9174 0.5471 8.8643 0.5831 8.8635 0.5818 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 -0.8933 0.4663 0.4288 0.4464 0.4524 0.4510 -0.8639 0.4468 -0.8635 0.4185 0.4170 0.4508 -0.9174 0.4529 -0.8643 0.4169 -0.8635 0.4182 1.6713 0.8073 0.7974 0.8240 0.8196 0.8173 1.6597 0.8234 1.6611 0.8049 0.8059 0.8176 1.6390 0.8196 1.6585 0.8059 1.6613 0.8052 1.6713 0.8073 0.7974 0.8240 0.8196 0.8173 1.6597 0.8234 1.6611 0.8049 0.8059 0.8176 1.6390 0.8196 1.6585 0.8059 1.6613 0.8052 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5627 0.7947 0.1351 0.1344 0.2393 0.6786 0.1450 0.6749 0.1446 0.6814 0.6787 0.8070 0.1458 0.1442 0.8057 0.6823 0.6735 0.8072 0.8060 0 1 0 2 0 5 0 11 1 12 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 12 13 14 15 16 17 -0.005524587 -457.637961936316 0.66399 -0.05711 0.60687 -0.72812 0.07928 -0.64883 0.25633 -0.01114 0.24519 0.92163 2.34259 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.505,-1.5066,.0116;-.2505,-.9211,-.3434;.3079,-2.4017,-.2729;1.2496,1.1074,-1.9426;-.8098,.7726,-1.2824;1.8302,-.7363,-.9228;-2.0025,.8789,1.7324;-1.3571,.2875,2.1709;-.1232,-.9088,2.634;.6395,-.4943,3.0394;-2.8652,.5563,1.9966;.1801,-1.2241,1.7598;-1.3118,.0843,-.7986;-1.6501,.496,.0237;.4815,1.6857,-2.1273;.3625,1.655,-3.0777;2.4046,-.156,-1.4606;3.0676,.1829,-.8579; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 289.5059796875 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 2.880e-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 0.007 sec Total time needed 0.012 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.505,-1.5066,.0116;-.2505,-.9211,-.3434;.3079,-2.4017,-.2729;1.2496,1.1074,-1.9426;-.8098,.7726,-1.2824;1.8302,-.7363,-.9228;-2.0025,.8789,1.7324;-1.3571,.2875,2.1709;-.1232,-.9088,2.634;.6395,-.4943,3.0394;-2.8652,.5563,1.9966;.1801,-1.2241,1.7598;-1.3118,.0843,-.7986;-1.6501,.496,.0237;.4815,1.6857,-2.1273;.3625,1.655,-3.0777;2.4046,-.156,-1.4606;3.0676,.1829,-.8579; -457.68030700 289.50597969 -747.18628669 -1207.52221476 460.33592807 -912.65603995 454.97573295 2.00594444 29.999986691222 29.999986691222 59.999973382445 -30.070753094897 -2.678462413798 -32.749215508695 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 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 -530.4912 -530.2059 -530.2008 -529.8710 -529.8630 -529.5830 -30.6555 -30.3045 -30.0931 -29.9290 -29.7905 -29.2755 -16.5112 -16.2763 -16.0081 -15.8834 -15.8167 -15.5811 -13.3877 -12.6341 -12.3248 -12.0348 -11.7218 -11.0859 -10.3170 -10.0258 -10.0184 -9.8011 -9.6378 -9.5121 2.8873 3.7218 4.1502 4.5032 4.6225 6.5632 7.7280 7.8215 8.7799 8.9542 9.8316 10.1364 22.6171 23.0758 23.2104 23.9357 23.9958 24.7095 25.2203 25.4190 25.8962 25.9609 26.7538 26.8656 26.9797 27.5311 28.2276 28.7184 29.0577 30.7206 31.2500 31.4473 31.6707 32.1877 33.0588 33.1233 33.3421 33.6048 35.0050 35.1245 38.0942 38.5817 45.7072 47.7764 48.0351 48.3615 48.4286 48.4672 48.7048 48.7091 48.7357 48.8021 48.9181 49.0326 49.2653 49.3260 49.3397 49.4988 49.8527 50.8063 51.9677 53.2880 53.7698 53.8719 54.2912 55.2468 67.8059 68.4098 68.8205 69.1272 70.0268 71.0755 73.4772 73.8882 74.6479 74.7139 75.1599 77.6321 686.0617 689.9355 693.4410 693.8156 694.1075 697.2789 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.893321 0.466260 0.428839 0.446371 0.452383 0.451026 -0.863846 0.446810 -0.863550 0.418520 0.417013 0.450779 -0.917401 0.452856 -0.864319 0.416880 -0.863480 0.418180 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8933 0.5337 0.5712 0.5536 0.5476 0.5490 8.8638 0.5532 8.8636 0.5815 0.5830 0.5492 8.9174 0.5471 8.8643 0.5831 8.8635 0.5818 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 -0.8933 0.4663 0.4288 0.4464 0.4524 0.4510 -0.8638 0.4468 -0.8636 0.4185 0.4170 0.4508 -0.9174 0.4529 -0.8643 0.4169 -0.8635 0.4182 1.6713 0.8073 0.7974 0.8240 0.8196 0.8173 1.6597 0.8234 1.6611 0.8049 0.8059 0.8176 1.6390 0.8196 1.6586 0.8059 1.6613 0.8052 1.6713 0.8073 0.7974 0.8240 0.8196 0.8173 1.6597 0.8234 1.6611 0.8049 0.8059 0.8176 1.6390 0.8196 1.6586 0.8059 1.6613 0.8052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5627 0.7947 0.1351 0.1344 0.2393 0.6786 0.1450 0.6749 0.1446 0.6814 0.6787 0.8070 0.1458 0.1442 0.8057 0.6823 0.6734 0.8072 0.8060 0 1 0 2 0 5 0 11 1 12 3 14 3 16 4 12 4 14 5 16 6 7 6 10 6 13 7 8 8 9 8 11 12 13 14 15 16 17 -0.005524587 -457.637960705441 0.66399 -0.05711 0.60688 -0.72812 0.07936 -0.64876 0.25633 -0.01105 0.24528 0.92160 2.34252