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:-2.1308,-1.4057,.2044;-1.6981,-.7028,.7587;-3.0717,-1.3253,.3685;-.3581,.6149,-1.6446;3.1638,1.1609,-.2224;-.7128,-1.3693,-2.4942;-.9169,.5803,1.4526;-.0715,.2636,1.8354;1.5718,-.3482,2.1309;1.5693,-1.3063,2.147;-.6489,1.1107,.6912;2.018,-.1026,1.2933;2.5483,.4302,-.2967;1.7424,.8025,-.708;.1537,1.3594,-1.2262;-.0021,2.1328,-1.7698;-1.2527,-.649,-2.1627;-1.6645,-.9903,-1.3258; 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 291.6929525077 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 3.054e-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 0.010 sec Total time needed 0.016 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:-2.1308,-1.4057,.2044;-1.6981,-.7028,.7587;-3.0717,-1.3253,.3685;-.3581,.6149,-1.6446;3.1638,1.1609,-.2224;-.7128,-1.3693,-2.4942;-.9169,.5803,1.4526;-.0715,.2636,1.8354;1.5718,-.3482,2.1309;1.5693,-1.3063,2.147;-.6489,1.1107,.6912;2.018,-.1026,1.2933;2.5483,.4302,-.2967;1.7424,.8025,-.708;.1537,1.3594,-1.2262;-.0021,2.1328,-1.7698;-1.2527,-.649,-2.1627;-1.6645,-.9903,-1.3258; -457.68001363 291.69295251 -749.37296613 -1211.92689153 462.55392540 -912.65782006 454.97780643 2.00593921 30.000013052311 30.000013052311 60.000026104622 -30.072392559078 -2.678229107556 -32.750621666634 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 -530.4690 -530.1642 -530.1400 -529.8977 -529.8161 -529.6023 -30.6508 -30.2761 -30.1219 -29.8641 -29.7195 -29.3224 -16.5639 -16.2223 -16.0740 -15.8396 -15.7727 -15.4562 -13.4271 -12.6980 -12.3943 -11.9553 -11.6456 -11.1028 -10.3449 -10.0360 -9.9635 -9.7963 -9.6516 -9.4055 2.8173 3.8353 4.1056 4.5449 4.6965 6.0516 7.8942 8.2050 8.5019 9.2458 9.7696 10.2135 22.4095 22.7185 23.4037 23.5838 24.1837 24.5169 24.8661 25.4186 25.6179 26.1375 26.5492 27.0891 27.4722 27.6290 28.4611 28.8131 28.8717 29.6506 31.2125 31.4110 32.1276 32.4176 32.5454 33.1811 33.5012 34.0607 34.7857 35.3679 37.5475 38.7779 45.8952 48.0388 48.2126 48.4047 48.4300 48.4924 48.6792 48.7023 48.7728 48.8324 48.9391 49.0432 49.2024 49.2745 49.4960 49.5393 49.8870 50.7054 52.0619 53.0089 53.5326 53.9221 54.4155 54.6767 68.0895 68.6895 69.1137 69.2157 69.7730 70.1728 73.9755 74.6423 75.0877 75.2733 76.0232 76.8714 686.2273 690.8454 691.8925 694.7573 695.0280 696.4075 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 -0.880719 0.457334 0.419486 0.465816 0.418483 0.421755 -0.893461 0.453218 -0.866503 0.416596 0.429306 0.448308 -0.867340 0.455219 -0.888877 0.427188 -0.876530 0.460722 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 8.8807 0.5427 0.5805 0.5342 0.5815 0.5782 8.8935 0.5468 8.8665 0.5834 0.5707 0.5517 8.8673 0.5448 8.8889 0.5728 8.8765 0.5393 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 -0.8807 0.4573 0.4195 0.4658 0.4185 0.4218 -0.8935 0.4532 -0.8665 0.4166 0.4293 0.4483 -0.8673 0.4552 -0.8889 0.4272 -0.8765 0.4607 1.6504 0.8185 0.8045 0.8093 0.8049 0.8024 1.6537 0.8197 1.6582 0.8063 0.8253 0.8226 1.6575 0.8139 1.6606 0.7993 1.6591 0.8143 1.6504 0.8185 0.8045 0.8093 0.8049 0.8024 1.6537 0.8197 1.6582 0.8063 0.8253 0.8226 1.6575 0.8139 1.6606 0.7993 1.6591 0.8143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6304 0.8042 0.1822 0.1875 0.6156 0.1910 0.8056 0.8025 0.6747 0.7460 0.1466 0.8071 0.6742 0.1473 0.6766 0.1349 0.7969 0.6320 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 14 14 15 16 17 -0.005556877 -457.638724153749 0.26540 -0.01425 0.25114 0.29531 -0.03397 0.26134 -1.06139 0.07011 -0.99128 1.05547 2.68279 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:-2.1338,-1.4078,.2056;-1.7031,-.7041,.7598;-3.0748,-1.3274,.3688;-.357,.6161,-1.6431;3.1661,1.1618,-.2232;-.7151,-1.3687,-2.4956;-.9191,.5773,1.4522;-.0723,.2624,1.8336;1.5721,-.345,2.1287;1.5715,-1.3034,2.1484;-.653,1.1095,.6912;2.0174,-.1016,1.2902;2.5516,.4302,-.2968;1.7451,.7996,-.7102;.1548,1.3605,-1.2243;.0034,2.1344,-1.7693;-1.25,-.6474,-2.1592;-1.6651,-.9908,-1.3252; 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 291.6869606515 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 3.053e-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 0.074 sec Total time needed 0.079 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:-2.1338,-1.4078,.2056;-1.7031,-.7041,.7598;-3.0748,-1.3274,.3688;-.357,.6161,-1.6431;3.1661,1.1618,-.2232;-.7151,-1.3687,-2.4956;-.9191,.5773,1.4522;-.0723,.2624,1.8336;1.5721,-.345,2.1287;1.5715,-1.3034,2.1484;-.653,1.1095,.6912;2.0174,-.1016,1.2902;2.5516,.4302,-.2968;1.7451,.7996,-.7102;.1548,1.3605,-1.2243;.0034,2.1344,-1.7693;-1.25,-.6474,-2.1592;-1.6651,-.9908,-1.3252; -457.68002410 291.68696065 -749.36698475 -1211.92200833 462.55502358 -912.65759447 454.97757038 2.00593975 30.000012361058 30.000012361058 60.000024722117 -30.072408585145 -2.678238112493 -32.750646697638 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 -530.4662 -530.1645 -530.1398 -529.8929 -529.8108 -529.5973 -30.6463 -30.2751 -30.1171 -29.8613 -29.7170 -29.3169 -16.5643 -16.2249 -16.0775 -15.8358 -15.7690 -15.4481 -13.4247 -12.6925 -12.3926 -11.9492 -11.6432 -11.0965 -10.3391 -10.0391 -9.9622 -9.7935 -9.6471 -9.4004 2.8192 3.8367 4.1074 4.5455 4.6975 6.0539 7.8910 8.2116 8.5055 9.2518 9.7788 10.2211 22.4211 22.7218 23.4092 23.5793 24.1821 24.5240 24.8601 25.4181 25.6193 26.1352 26.5507 27.0844 27.4623 27.6335 28.4678 28.8063 28.8737 29.6558 31.2094 31.4157 32.1289 32.4279 32.5546 33.1854 33.5007 34.0585 34.7859 35.3663 37.5402 38.7760 45.8989 48.0499 48.2111 48.4045 48.4343 48.4968 48.6814 48.7037 48.7731 48.8389 48.9438 49.0482 49.2088 49.2778 49.5008 49.5410 49.8886 50.7113 52.0735 53.0138 53.5363 53.9243 54.4202 54.6694 68.0958 68.6752 69.1232 69.2247 69.7902 70.1748 73.9796 74.6304 75.0934 75.2767 76.0465 76.8847 686.2301 690.8399 691.8997 694.7633 695.0313 696.4077 -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 -0.880682 0.457425 0.419264 0.466144 0.418597 0.421948 -0.893624 0.453272 -0.866635 0.416509 0.429340 0.448471 -0.867304 0.455160 -0.888936 0.427011 -0.876735 0.460776 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 8.8807 0.5426 0.5807 0.5339 0.5814 0.5781 8.8936 0.5467 8.8666 0.5835 0.5707 0.5515 8.8673 0.5448 8.8889 0.5730 8.8767 0.5392 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 -0.8807 0.4574 0.4193 0.4661 0.4186 0.4219 -0.8936 0.4533 -0.8666 0.4165 0.4293 0.4485 -0.8673 0.4552 -0.8889 0.4270 -0.8767 0.4608 1.6503 0.8183 0.8047 0.8089 0.8049 0.8022 1.6534 0.8196 1.6580 0.8064 0.8252 0.8224 1.6576 0.8140 1.6606 0.7995 1.6587 0.8144 1.6503 0.8183 0.8047 0.8089 0.8049 0.8022 1.6534 0.8196 1.6580 0.8064 0.8252 0.8224 1.6576 0.8140 1.6606 0.7995 1.6587 0.8144 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6304 0.8044 0.1820 0.1874 0.6154 0.1906 0.8055 0.8023 0.6745 0.7460 0.1468 0.8072 0.6739 0.1476 0.6766 0.1350 0.7969 0.6322 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 14 14 15 16 17 -0.005555030 -457.638735150481 0.25964 -0.01198 0.24766 0.29321 -0.03420 0.25902 -1.07135 0.06969 -1.00166 1.06383 2.70405 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:-2.1406,-1.412,.2062;-1.7056,-.7112,.7608;-3.0807,-1.3272,.3716;-.355,.6167,-1.6411;3.172,1.1586,-.2234;-.7177,-1.367,-2.4969;-.9238,.5729,1.4512;-.0756,.2597,1.8312;1.5713,-.3396,2.1248;1.5757,-1.2979,2.1481;-.6591,1.1071,.691;2.0186,-.0961,1.2873;2.5558,.4287,-.2997;1.7489,.8014,-.7091;.1574,1.3611,-1.2227;.0105,2.1352,-1.7688;-1.2482,-.645,-2.1556;-1.665,-.9899,-1.3236; 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 291.6424514863 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 3.049e-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 0.012 sec Total time needed 0.016 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:-2.1406,-1.412,.2062;-1.7056,-.7112,.7608;-3.0807,-1.3272,.3716;-.355,.6167,-1.6411;3.172,1.1586,-.2234;-.7177,-1.367,-2.4969;-.9238,.5729,1.4512;-.0756,.2597,1.8312;1.5713,-.3396,2.1248;1.5757,-1.2979,2.1481;-.6591,1.1071,.691;2.0186,-.0961,1.2873;2.5558,.4287,-.2997;1.7489,.8014,-.7091;.1574,1.3611,-1.2227;.0105,2.1352,-1.7688;-1.2482,-.645,-2.1556;-1.665,-.9899,-1.3236; -457.68001594 291.64245149 -749.32246743 -1211.83677994 462.51431251 -912.65700838 454.97699244 2.00594101 30.000011086161 30.000011086161 60.000022172322 -30.072382870057 -2.678229064126 -32.750611934183 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 -530.4592 -530.1670 -530.1432 -529.8858 -529.8100 -529.5961 -30.6423 -30.2767 -30.1117 -29.8606 -29.7153 -29.3137 -16.5655 -16.2301 -16.0841 -15.8318 -15.7652 -15.4427 -13.4203 -12.6863 -12.3945 -11.9428 -11.6443 -11.0927 -10.3335 -10.0414 -9.9626 -9.7915 -9.6445 -9.3981 2.8211 3.8362 4.1098 4.5449 4.6978 6.0529 7.8919 8.2150 8.5038 9.2507 9.7886 10.2235 22.4334 22.7142 23.4177 23.5776 24.1805 24.5271 24.8548 25.4213 25.6206 26.1348 26.5501 27.0741 27.4559 27.6457 28.4668 28.7915 28.8766 29.6612 31.2095 31.4183 32.1360 32.4313 32.5503 33.1920 33.5003 34.0623 34.7773 35.3666 37.5360 38.7787 45.8999 48.0542 48.2153 48.4087 48.4353 48.4997 48.6837 48.7054 48.7728 48.8412 48.9461 49.0462 49.2099 49.2836 49.5004 49.5427 49.8935 50.7118 52.0758 53.0224 53.5436 53.9259 54.4194 54.6569 68.0963 68.6787 69.1208 69.2230 69.7920 70.1686 73.9748 74.6301 75.1033 75.2839 76.0703 76.8811 686.2302 690.8347 691.9061 694.7720 695.0334 696.4032 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 -0.880631 0.457367 0.419210 0.466469 0.418559 0.422194 -0.893625 0.453327 -0.866837 0.416536 0.429245 0.448387 -0.867138 0.455140 -0.889040 0.426875 -0.876916 0.460878 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 8.8806 0.5426 0.5808 0.5335 0.5814 0.5778 8.8936 0.5467 8.8668 0.5835 0.5708 0.5516 8.8671 0.5449 8.8890 0.5731 8.8769 0.5391 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 -0.8806 0.4574 0.4192 0.4665 0.4186 0.4222 -0.8936 0.4533 -0.8668 0.4165 0.4292 0.4484 -0.8671 0.4551 -0.8890 0.4269 -0.8769 0.4609 1.6504 0.8183 0.8048 0.8084 0.8049 0.8021 1.6534 0.8195 1.6577 0.8064 0.8252 0.8226 1.6579 0.8141 1.6603 0.7996 1.6585 0.8144 1.6504 0.8183 0.8048 0.8084 0.8049 0.8021 1.6534 0.8195 1.6577 0.8064 0.8252 0.8226 1.6579 0.8141 1.6603 0.7996 1.6585 0.8144 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6307 0.8045 0.1818 0.1871 0.6151 0.1904 0.8055 0.8021 0.6744 0.7463 0.1468 0.8072 0.6735 0.1481 0.6764 0.1353 0.7970 0.6324 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 14 14 15 16 17 -0.005552624 -457.638739169512 0.26884 -0.01283 0.25602 0.29723 -0.03571 0.26152 -1.06650 0.06656 -0.99994 1.06481 2.70652 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:-2.1406,-1.412,.2062;-1.7056,-.7112,.7608;-3.0807,-1.3272,.3716;-.355,.6167,-1.6411;3.172,1.1586,-.2234;-.7177,-1.367,-2.4969;-.9238,.5729,1.4512;-.0756,.2597,1.8312;1.5713,-.3396,2.1248;1.5757,-1.2979,2.1481;-.6591,1.1071,.691;2.0186,-.0961,1.2873;2.5558,.4287,-.2997;1.7489,.8014,-.7091;.1574,1.3611,-1.2227;.0105,2.1352,-1.7688;-1.2482,-.645,-2.1556;-1.665,-.9899,-1.3236; 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 291.6424514863 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 3.049e-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 0.005 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 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:-2.1406,-1.412,.2062;-1.7056,-.7112,.7608;-3.0807,-1.3272,.3716;-.355,.6167,-1.6411;3.172,1.1586,-.2234;-.7177,-1.367,-2.4969;-.9238,.5729,1.4512;-.0756,.2597,1.8312;1.5713,-.3396,2.1248;1.5757,-1.2979,2.1481;-.6591,1.1071,.691;2.0186,-.0961,1.2873;2.5558,.4287,-.2997;1.7489,.8014,-.7091;.1574,1.3611,-1.2227;.0105,2.1352,-1.7688;-1.2482,-.645,-2.1556;-1.665,-.9899,-1.3236; -457.68001438 291.64245149 -749.32246587 -1211.83660025 462.51413438 -912.65690477 454.97689038 2.00594123 30.000011086202 30.000011086202 60.000022172404 -30.072379983713 -2.678228955740 -32.750608939452 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 -530.4553 -530.1654 -530.1489 -529.8853 -529.8105 -529.5948 -30.6419 -30.2769 -30.1112 -29.8607 -29.7155 -29.3134 -16.5648 -16.2303 -16.0843 -15.8318 -15.7653 -15.4423 -13.4201 -12.6863 -12.3943 -11.9426 -11.6444 -11.0927 -10.3321 -10.0427 -9.9622 -9.7916 -9.6444 -9.3978 2.8212 3.8360 4.1100 4.5447 4.6978 6.0532 7.8923 8.2150 8.5039 9.2507 9.7888 10.2234 22.4337 22.7143 23.4175 23.5776 24.1806 24.5273 24.8547 25.4215 25.6205 26.1347 26.5501 27.0741 27.4557 27.6459 28.4670 28.7914 28.8773 29.6615 31.2098 31.4186 32.1358 32.4312 32.5505 33.1919 33.5001 34.0622 34.7776 35.3670 37.5363 38.7788 45.9001 48.0545 48.2155 48.4089 48.4353 48.5001 48.6835 48.7052 48.7731 48.8413 48.9463 49.0463 49.2101 49.2836 49.5005 49.5422 49.8936 50.7117 52.0761 53.0224 53.5436 53.9262 54.4198 54.6572 68.0967 68.6791 69.1202 69.2227 69.7922 70.1692 73.9752 74.6297 75.1036 75.2839 76.0707 76.8809 686.2305 690.8340 691.9074 694.7729 695.0329 696.4029 -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 -0.880622 0.457365 0.419206 0.466463 0.418550 0.422229 -0.893609 0.453321 -0.866845 0.416538 0.429235 0.448388 -0.867120 0.455128 -0.888983 0.426851 -0.876997 0.460901 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 8.8806 0.5426 0.5808 0.5335 0.5815 0.5778 8.8936 0.5467 8.8668 0.5835 0.5708 0.5516 8.8671 0.5449 8.8890 0.5731 8.8770 0.5391 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 -0.8806 0.4574 0.4192 0.4665 0.4185 0.4222 -0.8936 0.4533 -0.8668 0.4165 0.4292 0.4484 -0.8671 0.4551 -0.8890 0.4269 -0.8770 0.4609 1.6504 0.8183 0.8048 0.8084 0.8049 0.8020 1.6534 0.8195 1.6577 0.8064 0.8252 0.8226 1.6580 0.8141 1.6604 0.7996 1.6584 0.8144 1.6504 0.8183 0.8048 0.8084 0.8049 0.8020 1.6534 0.8195 1.6577 0.8064 0.8252 0.8226 1.6580 0.8141 1.6604 0.7996 1.6584 0.8144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6307 0.8045 0.1818 0.1871 0.6151 0.1904 0.8055 0.8021 0.6744 0.7463 0.1468 0.8072 0.6735 0.1482 0.6764 0.1353 0.7970 0.6323 0 1 0 2 0 17 1 6 3 14 3 16 4 12 5 16 6 7 6 10 7 8 8 9 8 11 11 12 12 13 13 14 14 15 16 17 -0.005552624 -457.638737608868 0.26884 -0.01284 0.25600 0.29723 -0.03579 0.26144 -1.06650 0.06657 -0.99993 1.06478 2.70645