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:-1.159,-1.2231,.9196;-1.6125,-1.5666,1.6883;-1.127,-.2465,1.0192;-.2938,1.1458,-1.2253;-1.2033,-2.377,-2.0405;1.9212,.6366,1.0516;-.8186,1.46,1.0007;-1.3368,2.0876,1.506;1.7816,-.6875,-.0086;1.1096,-1.2417,.4021;.1265,1.573,1.2779;1.3125,-.2728,-.7671;-1.6556,-1.5711,-1.7814;-1.6244,-1.5621,-.8083;.1504,.5459,-1.8339;-.5087,-.1522,-2.0105;1.7585,1.4609,1.5758;2.2969,2.1389,1.1625; 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 299.4495141678 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 3.286e-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 0.013 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:-1.159,-1.2231,.9196;-1.6125,-1.5666,1.6883;-1.127,-.2465,1.0192;-.2938,1.1458,-1.2253;-1.2033,-2.377,-2.0405;1.9212,.6366,1.0516;-.8186,1.46,1.0007;-1.3368,2.0876,1.506;1.7816,-.6875,-.0086;1.1096,-1.2417,.4021;.1265,1.573,1.2779;1.3125,-.2728,-.7671;-1.6556,-1.5711,-1.7814;-1.6244,-1.5621,-.8083;.1504,.5459,-1.8339;-.5087,-.1522,-2.0105;1.7585,1.4609,1.5758;2.2969,2.1389,1.1625; -457.67837673 299.44951417 -757.12789090 -1227.26526533 470.13737443 -912.63270490 454.95432817 2.00598752 30.000085688730 30.000085688730 60.000171377460 -30.065879638313 -2.676063251902 -32.741942890215 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 -530.5229 -530.5189 -530.1413 -530.0287 -529.7673 -529.6984 -30.7655 -30.4151 -30.1420 -30.0126 -29.7616 -29.4123 -16.8014 -16.4963 -15.9894 -15.9303 -15.5643 -15.5061 -13.3699 -12.7051 -12.3321 -12.0758 -11.8407 -11.2979 -10.4850 -10.3152 -10.0643 -9.8602 -9.6008 -9.3903 2.4991 3.7184 4.1935 4.3431 5.3020 5.7807 7.5698 7.8967 8.1810 8.9332 9.2159 9.5754 22.1031 22.7255 23.0692 23.6749 23.8786 24.6749 24.9327 25.2814 25.9193 26.0602 26.6401 26.9479 27.6216 27.7777 28.0411 28.7291 29.3787 29.7573 30.8147 31.3875 31.5725 32.4900 32.6878 33.0455 33.1169 34.3668 35.2077 36.4188 37.1467 38.1764 45.6513 48.0435 48.1384 48.2393 48.2641 48.4909 48.5744 48.6402 48.6838 48.8272 49.0033 49.0207 49.1768 49.2531 49.4676 49.5590 49.7327 50.5998 51.5108 52.7611 53.4426 53.8592 54.5466 54.8237 66.8685 67.9491 68.5307 68.8617 69.4864 70.2962 73.3272 74.0103 74.0633 74.6579 74.8505 75.5550 686.0086 690.4469 690.8816 693.7324 694.2624 696.0631 -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 -0.882017 0.425340 0.459363 0.424148 0.416361 0.457699 -0.886181 0.426545 -0.878758 0.423595 0.459785 0.445834 -0.857443 0.447382 -0.874957 0.444296 -0.871895 0.420906 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 8.8820 0.5747 0.5406 0.5759 0.5836 0.5423 8.8862 0.5735 8.8788 0.5764 0.5402 0.5542 8.8574 0.5526 8.8750 0.5557 8.8719 0.5791 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 -0.8820 0.4253 0.4594 0.4241 0.4164 0.4577 -0.8862 0.4265 -0.8788 0.4236 0.4598 0.4458 -0.8574 0.4474 -0.8750 0.4443 -0.8719 0.4209 1.6536 0.8013 0.8127 0.8198 0.8066 0.8163 1.6533 0.8003 1.6634 0.8206 0.8148 0.8285 1.6652 0.8189 1.6628 0.8255 1.6632 0.8037 1.6536 0.8013 0.8127 0.8198 0.8066 0.8163 1.6533 0.8003 1.6634 0.8206 0.8148 0.8285 1.6652 0.8189 1.6628 0.8255 1.6632 0.8037 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7987 0.6568 0.1208 0.1500 0.7722 0.8078 0.1756 0.6423 0.7974 0.6273 0.7727 0.6715 0.1844 0.1564 0.6962 0.1336 0.6932 0.8032 0 1 0 2 0 13 2 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.006070406 -457.636920654706 -0.87762 0.08144 -0.79617 0.16033 -0.00073 0.15960 1.25826 -0.10184 1.15642 1.41303 3.59164 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:-1.152,-1.2245,.9223;-1.6146,-1.5648,1.6886;-1.1251,-.2468,1.0165;-.2935,1.1499,-1.2312;-1.2076,-2.3753,-2.0436;1.9181,.6338,1.0553;-.8193,1.4616,.9983;-1.3376,2.0866,1.5067;1.7827,-.6843,-.0079;1.1127,-1.241,.4024;.1264,1.5726,1.2759;1.3123,-.2741,-.7675;-1.6577,-1.5711,-1.779;-1.6206,-1.564,-.8053;.151,.5459,-1.8348;-.5097,-.1517,-2.0078;1.7551,1.4602,1.5763;2.2966,2.135,1.1628; 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 299.4943515805 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 3.283e-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 0.007 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:-1.152,-1.2245,.9223;-1.6146,-1.5648,1.6886;-1.1251,-.2468,1.0165;-.2935,1.1499,-1.2312;-1.2076,-2.3753,-2.0436;1.9181,.6338,1.0553;-.8193,1.4616,.9983;-1.3376,2.0866,1.5067;1.7827,-.6843,-.0079;1.1127,-1.241,.4024;.1264,1.5726,1.2759;1.3123,-.2741,-.7675;-1.6577,-1.5711,-1.779;-1.6206,-1.564,-.8053;.151,.5459,-1.8348;-.5097,-.1517,-2.0078;1.7551,1.4602,1.5763;2.2966,2.135,1.1628; -457.67840435 299.49435158 -757.17275594 -1227.35735168 470.18459574 -912.63263959 454.95423524 2.00598779 30.000084136786 30.000084136786 60.000168273573 -30.065852290280 -2.676091732703 -32.741944022984 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 -530.5340 -530.5087 -530.1333 -530.0296 -529.7697 -529.6997 -30.7574 -30.4104 -30.1424 -30.0111 -29.7646 -29.4177 -16.7934 -16.4881 -15.9944 -15.9263 -15.5623 -15.5094 -13.3689 -12.7058 -12.3328 -12.0785 -11.8403 -11.2998 -10.4811 -10.3094 -10.0611 -9.8632 -9.6029 -9.3924 2.4992 3.7212 4.1971 4.3429 5.3040 5.7827 7.5620 7.8982 8.1881 8.9283 9.2183 9.5839 22.1020 22.7113 23.0751 23.6644 23.8815 24.6736 24.9324 25.2813 25.9312 26.0626 26.6443 26.9486 27.6208 27.7740 28.0458 28.7297 29.3995 29.7696 30.7948 31.3908 31.5802 32.4764 32.6930 33.0517 33.1314 34.3631 35.2271 36.4026 37.1295 38.1695 45.6595 48.0430 48.1427 48.2437 48.2605 48.4933 48.5755 48.6390 48.6873 48.8225 49.0040 49.0183 49.1775 49.2441 49.4718 49.5580 49.7341 50.5910 51.5149 52.7552 53.4308 53.8596 54.5530 54.8244 66.8864 67.9607 68.5451 68.8729 69.4598 70.2890 73.3120 74.0322 74.0347 74.6768 74.8511 75.5998 686.0115 690.4417 690.8869 693.7352 694.2713 696.0799 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 -0.881778 0.425315 0.459226 0.424310 0.416524 0.457914 -0.886474 0.426348 -0.878773 0.423912 0.459895 0.445960 -0.857562 0.447084 -0.874817 0.444038 -0.872089 0.420970 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 8.8818 0.5747 0.5408 0.5757 0.5835 0.5421 8.8865 0.5737 8.8788 0.5761 0.5401 0.5540 8.8576 0.5529 8.8748 0.5560 8.8721 0.5790 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 -0.8818 0.4253 0.4592 0.4243 0.4165 0.4579 -0.8865 0.4263 -0.8788 0.4239 0.4599 0.4460 -0.8576 0.4471 -0.8748 0.4440 -0.8721 0.4210 1.6541 0.8013 0.8129 0.8195 0.8065 0.8161 1.6528 0.8004 1.6637 0.8203 0.8147 0.8284 1.6650 0.8192 1.6628 0.8257 1.6632 0.8036 1.6541 0.8013 0.8129 0.8195 0.8065 0.8161 1.6528 0.8004 1.6637 0.8203 0.8147 0.8284 1.6650 0.8192 1.6628 0.8257 1.6632 0.8036 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7988 0.6567 0.1211 0.1503 0.7724 0.8076 0.1759 0.6418 0.7975 0.6267 0.7725 0.6717 0.1848 0.1561 0.6960 0.1336 0.6934 0.8032 0 1 0 2 0 13 2 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.006071544 -457.636940720029 -0.88422 0.08584 -0.79838 0.15360 -0.00147 0.15214 1.25056 -0.10192 1.14864 1.40710 3.57656 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:-1.1426,-1.2258,.9246;-1.6156,-1.5623,1.6882;-1.1133,-.2477,1.0187;-.2905,1.1555,-1.2424;-1.2188,-2.3726,-2.0492;1.9125,.6312,1.0533;-.821,1.4644,.9921;-1.3392,2.0841,1.5073;1.786,-.6831,-.0058;1.115,-1.2401,.4025;.1264,1.5737,1.2681;1.3154,-.2692,-.7627;-1.6616,-1.5695,-1.773;-1.6153,-1.568,-.7988;.1524,.5437,-1.8386;-.5126,-.151,-2.0061;1.7475,1.455,1.5788;2.2926,2.1298,1.171; 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 299.5921487406 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 3.272e-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 0.007 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:-1.1426,-1.2258,.9246;-1.6156,-1.5623,1.6882;-1.1133,-.2477,1.0187;-.2905,1.1555,-1.2424;-1.2188,-2.3726,-2.0492;1.9125,.6312,1.0533;-.821,1.4644,.9921;-1.3392,2.0841,1.5073;1.786,-.6831,-.0058;1.115,-1.2401,.4025;.1264,1.5737,1.2681;1.3154,-.2692,-.7627;-1.6616,-1.5695,-1.773;-1.6153,-1.568,-.7988;.1524,.5437,-1.8386;-.5126,-.151,-2.0061;1.7475,1.455,1.5788;2.2926,2.1298,1.171; -457.67844820 299.59214874 -757.27059694 -1227.55146730 470.28087036 -912.63174750 454.95329930 2.00598995 30.000080052721 30.000080052721 60.000160105442 -30.065662189876 -2.676160562497 -32.741822752373 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 -530.5408 -530.4928 -530.1389 -530.0207 -529.7873 -529.7019 -30.7496 -30.4080 -30.1434 -30.0069 -29.7695 -29.4291 -16.7838 -16.4736 -15.9995 -15.9258 -15.5727 -15.5097 -13.3662 -12.7136 -12.3341 -12.0790 -11.8456 -11.3015 -10.4698 -10.3050 -10.0634 -9.8611 -9.6123 -9.4024 2.4985 3.7239 4.2010 4.3406 5.2995 5.7854 7.5631 7.9057 8.1905 8.9330 9.2232 9.5931 22.1027 22.6963 23.0939 23.6409 23.8764 24.6613 24.9466 25.2755 25.9434 26.0602 26.6501 26.9501 27.6262 27.7661 28.0604 28.7243 29.4266 29.7599 30.7944 31.3869 31.6031 32.4532 32.7129 33.0405 33.1380 34.3636 35.2561 36.3908 37.1307 38.1899 45.6672 48.0450 48.1490 48.2428 48.2677 48.4903 48.5772 48.6320 48.6978 48.8206 48.9971 49.0151 49.1807 49.2284 49.4730 49.5590 49.7286 50.5831 51.5198 52.7282 53.4206 53.8518 54.5459 54.8374 66.9064 67.9962 68.5613 68.9239 69.4545 70.2868 73.2986 74.0529 74.0716 74.6696 74.8507 75.6484 686.0097 690.4506 690.9017 693.7688 694.2995 696.1231 -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 -0.881276 0.425193 0.458886 0.424363 0.416662 0.457875 -0.886660 0.426105 -0.878421 0.424585 0.459603 0.446018 -0.858047 0.447075 -0.874737 0.444062 -0.872188 0.420904 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 8.8813 0.5748 0.5411 0.5756 0.5833 0.5421 8.8867 0.5739 8.8784 0.5754 0.5404 0.5540 8.8580 0.5529 8.8747 0.5559 8.8722 0.5791 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 -0.8813 0.4252 0.4589 0.4244 0.4167 0.4579 -0.8867 0.4261 -0.8784 0.4246 0.4596 0.4460 -0.8580 0.4471 -0.8747 0.4441 -0.8722 0.4209 1.6548 0.8014 0.8134 0.8192 0.8063 0.8161 1.6523 0.8006 1.6648 0.8198 0.8148 0.8284 1.6642 0.8192 1.6628 0.8257 1.6633 0.8036 1.6548 0.8014 0.8134 0.8192 0.8063 0.8161 1.6523 0.8006 1.6648 0.8198 0.8148 0.8284 1.6642 0.8192 1.6628 0.8257 1.6633 0.8036 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7989 0.6563 0.1217 0.1511 0.7730 0.8074 0.1774 0.6403 0.7977 0.6257 0.7718 0.6719 0.1859 0.1558 0.6955 0.1337 0.6934 0.8032 0 1 0 2 0 13 2 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.006074626 -457.636950257801 -0.88625 0.09100 -0.79525 0.16154 -0.00766 0.15388 1.24327 -0.10181 1.14146 1.39965 3.55762 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:-1.1381,-1.2255,.9253;-1.613,-1.5603,1.6878;-1.1137,-.2468,1.0157;-.291,1.1565,-1.2454;-1.224,-2.3721,-2.0498;1.911,.6301,1.0541;-.8209,1.4652,.9898;-1.3407,2.0821,1.5067;1.7868,-.6816,-.0055;1.1175,-1.2412,.4023;.1256,1.5733,1.2698;1.3159,-.2709,-.7641;-1.6629,-1.5676,-1.77;-1.6133,-1.5676,-.7962;.1529,.5437,-1.84;-.5113,-.1522,-2.0063;1.745,1.4539,1.5799;2.2915,2.1289,1.1738; 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 299.6615748502 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 3.270e-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 0.007 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:-1.1381,-1.2255,.9253;-1.613,-1.5603,1.6878;-1.1137,-.2468,1.0157;-.291,1.1565,-1.2454;-1.224,-2.3721,-2.0498;1.911,.6301,1.0541;-.8209,1.4652,.9898;-1.3407,2.0821,1.5067;1.7868,-.6816,-.0055;1.1175,-1.2412,.4023;.1256,1.5733,1.2698;1.3159,-.2709,-.7641;-1.6629,-1.5676,-1.77;-1.6133,-1.5676,-.7962;.1529,.5437,-1.84;-.5113,-.1522,-2.0063;1.745,1.4539,1.5799;2.2915,2.1289,1.1738; -457.67848328 299.66157485 -757.34005813 -1227.69577820 470.35572007 -912.63170086 454.95321758 2.00599021 30.000080600068 30.000080600068 60.000161200137 -30.065672986910 -2.676207351092 -32.741880338001 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 -530.5391 -530.4866 -530.1343 -530.0214 -529.7884 -529.6984 -30.7487 -30.4074 -30.1396 -30.0042 -29.7646 -29.4257 -16.7803 -16.4723 -16.0005 -15.9202 -15.5698 -15.5081 -13.3659 -12.7134 -12.3316 -12.0802 -11.8407 -11.2980 -10.4689 -10.3008 -10.0582 -9.8606 -9.6113 -9.3988 2.5030 3.7276 4.2027 4.3409 5.2985 5.7890 7.5663 7.9101 8.1936 8.9380 9.2242 9.6007 22.0934 22.6952 23.0947 23.6427 23.8782 24.6646 24.9429 25.2772 25.9454 26.0603 26.6538 26.9521 27.6277 27.7641 28.0640 28.7195 29.4389 29.7658 30.7966 31.3928 31.6042 32.4514 32.7275 33.0457 33.1368 34.3489 35.2698 36.3831 37.1321 38.1848 45.6728 48.0491 48.1490 48.2445 48.2678 48.4956 48.5788 48.6366 48.6999 48.8210 48.9994 49.0197 49.1830 49.2298 49.4772 49.5592 49.7297 50.5834 51.5238 52.7301 53.4113 53.8545 54.5471 54.8354 66.9045 68.0055 68.5604 68.9290 69.4587 70.2991 73.3055 74.0476 74.0785 74.6729 74.8439 75.6815 686.0143 690.4591 690.9025 693.7717 694.3051 696.1314 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 -0.881149 0.425169 0.458794 0.424490 0.416614 0.458077 -0.886650 0.425898 -0.878468 0.424806 0.459753 0.446102 -0.858176 0.447052 -0.874781 0.443974 -0.872401 0.420894 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 8.8811 0.5748 0.5412 0.5755 0.5834 0.5419 8.8867 0.5741 8.8785 0.5752 0.5402 0.5539 8.8582 0.5529 8.8748 0.5560 8.8724 0.5791 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 -0.8811 0.4252 0.4588 0.4245 0.4166 0.4581 -0.8867 0.4259 -0.8785 0.4248 0.4598 0.4461 -0.8582 0.4471 -0.8748 0.4440 -0.8724 0.4209 1.6551 0.8014 0.8135 0.8190 0.8064 0.8159 1.6523 0.8008 1.6649 0.8196 0.8146 0.8283 1.6640 0.8193 1.6627 0.8258 1.6630 0.8037 1.6551 0.8014 0.8135 0.8190 0.8064 0.8159 1.6523 0.8008 1.6649 0.8196 0.8146 0.8283 1.6640 0.8193 1.6627 0.8258 1.6630 0.8037 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7989 0.6562 0.1220 0.1513 0.7730 0.8074 0.1776 0.6399 0.7979 0.6254 0.7716 0.6720 0.1860 0.1557 0.6952 0.1337 0.6934 0.8032 0 1 0 2 0 13 2 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.006075952 -457.636959197551 -0.89138 0.09308 -0.79830 0.15272 -0.00736 0.14536 1.23985 -0.10107 1.13878 1.39830 3.55419 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:-1.1348,-1.2247,.9248;-1.6064,-1.5586,1.688;-1.1125,-.2459,1.0125;-.2884,1.1562,-1.2485;-1.2326,-2.3735,-2.0469;1.9078,.6279,1.058;-.8228,1.4644,.9888;-1.3431,2.0796,1.5069;1.7888,-.679,-.0069;1.1223,-1.2419,.4014;.1238,1.5758,1.2672;1.3173,-.2728,-.768;-1.6651,-1.5648,-1.7672;-1.6121,-1.5627,-.7943;.1538,.5421,-1.8434;-.5106,-.1541,-2.0073;1.7413,1.4527,1.5831;2.2905,2.1277,1.1797; 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 299.7089372937 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 3.265e-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 0.006 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:-1.1348,-1.2247,.9248;-1.6064,-1.5586,1.688;-1.1125,-.2459,1.0125;-.2884,1.1562,-1.2485;-1.2326,-2.3735,-2.0469;1.9078,.6279,1.058;-.8228,1.4644,.9888;-1.3431,2.0796,1.5069;1.7888,-.679,-.0069;1.1223,-1.2419,.4014;.1238,1.5758,1.2672;1.3173,-.2728,-.768;-1.6651,-1.5648,-1.7672;-1.6121,-1.5627,-.7943;.1538,.5421,-1.8434;-.5106,-.1541,-2.0073;1.7413,1.4527,1.5831;2.2905,2.1277,1.1797; -457.67849252 299.70893729 -757.38742981 -1227.79179752 470.40436771 -912.63278465 454.95429213 2.00598786 30.000080741266 30.000080741266 60.000161482532 -30.065909911409 -2.676269806485 -32.742179717894 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 -530.5275 -530.4830 -530.1350 -530.0195 -529.7916 -529.6992 -30.7515 -30.4081 -30.1375 -30.0024 -29.7608 -29.4230 -16.7835 -16.4772 -16.0014 -15.9192 -15.5710 -15.5087 -13.3677 -12.7109 -12.3315 -12.0787 -11.8351 -11.2940 -10.4675 -10.2962 -10.0581 -9.8597 -9.6121 -9.3969 2.5082 3.7324 4.2053 4.3419 5.2909 5.7846 7.5868 7.9139 8.1901 8.9546 9.2307 9.6002 22.0869 22.6930 23.0912 23.6517 23.8807 24.6733 24.9355 25.2758 25.9399 26.0547 26.6527 26.9544 27.6205 27.7547 28.0645 28.7158 29.4434 29.7679 30.8113 31.4005 31.6081 32.4601 32.7490 33.0332 33.1424 34.3389 35.2770 36.3682 37.1336 38.2001 45.6774 48.0526 48.1509 48.2435 48.2708 48.4990 48.5794 48.6386 48.7019 48.8231 49.0017 49.0221 49.1843 49.2289 49.4781 49.5604 49.7287 50.5787 51.5228 52.7230 53.4124 53.8561 54.5467 54.8338 66.9031 68.0367 68.5654 68.9169 69.4854 70.3135 73.3501 74.0373 74.0832 74.7037 74.8385 75.7100 686.0188 690.4686 690.9123 693.7905 694.3191 696.1284 -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 -0.881399 0.425239 0.458918 0.424399 0.416521 0.458190 -0.886630 0.425878 -0.878480 0.424873 0.459742 0.446235 -0.858390 0.447204 -0.874734 0.444067 -0.872530 0.420896 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 8.8814 0.5748 0.5411 0.5756 0.5835 0.5418 8.8866 0.5741 8.8785 0.5751 0.5403 0.5538 8.8584 0.5528 8.8747 0.5559 8.8725 0.5791 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 -0.8814 0.4252 0.4589 0.4244 0.4165 0.4582 -0.8866 0.4259 -0.8785 0.4249 0.4597 0.4462 -0.8584 0.4472 -0.8747 0.4441 -0.8725 0.4209 1.6550 0.8013 0.8134 0.8190 0.8065 0.8158 1.6522 0.8008 1.6649 0.8195 0.8146 0.8281 1.6637 0.8193 1.6627 0.8257 1.6629 0.8037 1.6550 0.8013 0.8134 0.8190 0.8065 0.8158 1.6522 0.8008 1.6649 0.8195 0.8146 0.8281 1.6637 0.8193 1.6627 0.8257 1.6629 0.8037 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7989 0.6558 0.1225 0.1517 0.7732 0.8075 0.1777 0.6396 0.7979 0.6253 0.7716 0.6719 0.1863 0.1557 0.6946 0.1339 0.6932 0.8032 0 1 0 2 0 13 2 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.006076573 -457.636962411161 -0.88776 0.09320 -0.79455 0.14678 -0.00668 0.14010 1.24016 -0.10050 1.13966 1.39634 3.54922 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:-1.1321,-1.2236,.9247;-1.6044,-1.5574,1.6877;-1.1102,-.2447,1.0116;-.2871,1.1557,-1.2512;-1.2372,-2.3735,-2.046;1.9075,.6289,1.0562;-.8227,1.4655,.9858;-1.345,2.078,1.5053;1.7896,-.679,-.0072;1.1227,-1.2419,.4001;.122,1.5721,1.2723;1.3191,-.2713,-.768;-1.6668,-1.5635,-1.7656;-1.6122,-1.5618,-.7927;.1548,.54,-1.8448;-.5105,-.1554,-2.0083;1.7404,1.4517,1.5843;2.2894,2.1284,1.1838; 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 299.7458446308 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 3.266e-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:-1.1321,-1.2236,.9247;-1.6044,-1.5574,1.6877;-1.1102,-.2447,1.0116;-.2871,1.1557,-1.2512;-1.2372,-2.3735,-2.046;1.9075,.6289,1.0562;-.8227,1.4655,.9858;-1.345,2.078,1.5053;1.7896,-.679,-.0072;1.1227,-1.2419,.4001;.122,1.5721,1.2723;1.3191,-.2713,-.768;-1.6668,-1.5635,-1.7656;-1.6122,-1.5618,-.7927;.1548,.54,-1.8448;-.5105,-.1554,-2.0083;1.7404,1.4517,1.5843;2.2894,2.1284,1.1838; -457.67852133 299.74584463 -757.42436596 -1227.86716471 470.44279875 -912.63310054 454.95457921 2.00598728 30.000081031718 30.000081031718 60.000162063436 -30.065950188663 -2.676300576867 -32.742250765531 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 -530.5337 -530.4878 -530.1308 -530.0180 -529.7875 -529.6948 -30.7541 -30.4087 -30.1365 -30.0019 -29.7584 -29.4200 -16.7867 -16.4770 -16.0004 -15.9172 -15.5710 -15.5054 -13.3678 -12.7130 -12.3293 -12.0796 -11.8351 -11.2920 -10.4693 -10.3007 -10.0534 -9.8580 -9.6096 -9.3943 2.5083 3.7323 4.2059 4.3413 5.2928 5.7906 7.5850 7.9179 8.1940 8.9553 9.2312 9.6060 22.0862 22.7021 23.0891 23.6484 23.8791 24.6720 24.9357 25.2752 25.9401 26.0576 26.6549 26.9556 27.6257 27.7553 28.0653 28.7136 29.4498 29.7676 30.8174 31.4042 31.6146 32.4538 32.7510 33.0437 33.1387 34.3361 35.2790 36.3677 37.1438 38.1948 45.6790 48.0550 48.1477 48.2441 48.2695 48.5006 48.5802 48.6418 48.7005 48.8227 49.0022 49.0246 49.1865 49.2288 49.4778 49.5612 49.7266 50.5817 51.5259 52.7290 53.4086 53.8543 54.5435 54.8343 66.9064 68.0451 68.5672 68.9281 69.4902 70.3178 73.3577 74.0531 74.0982 74.6966 74.8466 75.6908 686.0197 690.4774 690.9134 693.7971 694.3222 696.1367 -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 -0.881416 0.425251 0.458813 0.424506 0.416504 0.458146 -0.886457 0.425818 -0.878528 0.424936 0.459830 0.446329 -0.858457 0.447196 -0.874791 0.444111 -0.872725 0.420935 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 8.8814 0.5747 0.5412 0.5755 0.5835 0.5419 8.8865 0.5742 8.8785 0.5751 0.5402 0.5537 8.8585 0.5528 8.8748 0.5559 8.8727 0.5791 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 -0.8814 0.4253 0.4588 0.4245 0.4165 0.4581 -0.8865 0.4258 -0.8785 0.4249 0.4598 0.4463 -0.8585 0.4472 -0.8748 0.4441 -0.8727 0.4209 1.6550 0.8013 0.8136 0.8189 0.8065 0.8158 1.6526 0.8008 1.6649 0.8195 0.8144 0.8281 1.6636 0.8193 1.6627 0.8257 1.6625 0.8037 1.6550 0.8013 0.8136 0.8189 0.8065 0.8158 1.6526 0.8008 1.6649 0.8195 0.8144 0.8281 1.6636 0.8193 1.6627 0.8257 1.6625 0.8037 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7988 0.6555 0.1227 0.1521 0.7733 0.8075 0.1779 0.6394 0.7979 0.6253 0.7715 0.6718 0.1861 0.1557 0.6945 0.1340 0.6931 0.8032 0 1 0 2 0 13 2 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.006077496 -457.636966579671 -0.89266 0.09349 -0.79917 0.14562 -0.00591 0.13970 1.24554 -0.10169 1.14385 1.40234 3.56448 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:-1.1284,-1.2236,.9257;-1.6038,-1.5576,1.6877;-1.1089,-.2443,1.0115;-.2861,1.1558,-1.2553;-1.2422,-2.3724,-2.0465;1.9077,.63,1.0545;-.8238,1.4652,.9856;-1.346,2.0772,1.5058;1.7905,-.6782,-.0072;1.1237,-1.2421,.3987;.1217,1.574,1.2686;1.3201,-.2703,-.7679;-1.6691,-1.5623,-1.7638;-1.6122,-1.5627,-.7905;.1563,.5384,-1.8465;-.5094,-.157,-2.009;1.7387,1.4498,1.5862;2.2885,2.1283,1.1904; 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 299.7529892476 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 3.266e-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 0.006 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:-1.1284,-1.2236,.9257;-1.6038,-1.5576,1.6877;-1.1089,-.2443,1.0115;-.2861,1.1558,-1.2553;-1.2422,-2.3724,-2.0465;1.9077,.63,1.0545;-.8238,1.4652,.9856;-1.346,2.0772,1.5058;1.7905,-.6782,-.0072;1.1237,-1.2421,.3987;.1217,1.574,1.2686;1.3201,-.2703,-.7679;-1.6691,-1.5623,-1.7638;-1.6122,-1.5627,-.7905;.1563,.5384,-1.8465;-.5094,-.157,-2.009;1.7387,1.4498,1.5862;2.2885,2.1283,1.1904; -457.67852078 299.75298925 -757.43151003 -1227.88432103 470.45281100 -912.63198216 454.95346138 2.00598975 30.000080894566 30.000080894566 60.000161789132 -30.065822235755 -2.676303775683 -32.742126011438 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 -530.5311 -530.4824 -530.1279 -530.0169 -529.7850 -529.6972 -30.7485 -30.4031 -30.1360 -29.9992 -29.7594 -29.4210 -16.7807 -16.4705 -15.9973 -15.9170 -15.5699 -15.5067 -13.3645 -12.7093 -12.3292 -12.0793 -11.8349 -11.2912 -10.4649 -10.2941 -10.0525 -9.8577 -9.6090 -9.3959 2.5094 3.7326 4.2071 4.3406 5.2916 5.7927 7.5855 7.9169 8.1980 8.9535 9.2364 9.6128 22.0787 22.7058 23.0899 23.6448 23.8825 24.6678 24.9416 25.2708 25.9450 26.0565 26.6589 26.9576 27.6256 27.7542 28.0745 28.7104 29.4555 29.7706 30.8131 31.4063 31.6093 32.4537 32.7554 33.0368 33.1433 34.3297 35.2927 36.3719 37.1446 38.1914 45.6832 48.0595 48.1557 48.2478 48.2710 48.5003 48.5825 48.6421 48.7023 48.8248 49.0011 49.0262 49.1873 49.2289 49.4770 49.5645 49.7281 50.5777 51.5259 52.7191 53.4123 53.8548 54.5419 54.8320 66.9098 68.0471 68.5653 68.9614 69.4895 70.3013 73.3455 74.0588 74.0884 74.6971 74.8566 75.7138 686.0219 690.4713 690.9191 693.8070 694.3258 696.1465 -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 -0.881278 0.425102 0.458926 0.424448 0.416487 0.458200 -0.886437 0.425776 -0.878667 0.425161 0.459739 0.446363 -0.858463 0.447043 -0.874647 0.444129 -0.872620 0.420739 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 8.8813 0.5749 0.5411 0.5756 0.5835 0.5418 8.8864 0.5742 8.8787 0.5748 0.5403 0.5536 8.8585 0.5530 8.8746 0.5559 8.8726 0.5793 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 -0.8813 0.4251 0.4589 0.4244 0.4165 0.4582 -0.8864 0.4258 -0.8787 0.4252 0.4597 0.4464 -0.8585 0.4470 -0.8746 0.4441 -0.8726 0.4207 1.6552 0.8014 0.8134 0.8188 0.8065 0.8157 1.6524 0.8009 1.6649 0.8193 0.8146 0.8280 1.6636 0.8194 1.6628 0.8257 1.6626 0.8038 1.6552 0.8014 0.8134 0.8188 0.8065 0.8157 1.6524 0.8009 1.6649 0.8193 0.8146 0.8280 1.6636 0.8194 1.6628 0.8257 1.6626 0.8038 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7989 0.6552 0.1230 0.1523 0.7736 0.8075 0.1780 0.6393 0.7980 0.6253 0.7713 0.6718 0.1862 0.1556 0.6944 0.1340 0.6931 0.8033 0 1 0 2 0 13 2 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.006076579 -457.636968731357 -0.89491 0.09428 -0.80063 0.15012 -0.00682 0.14330 1.23861 -0.10087 1.13774 1.39857 3.55488 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:-1.1284,-1.2236,.9257;-1.6038,-1.5576,1.6877;-1.1089,-.2443,1.0115;-.2861,1.1558,-1.2553;-1.2422,-2.3724,-2.0465;1.9077,.63,1.0545;-.8238,1.4652,.9856;-1.346,2.0772,1.5058;1.7905,-.6782,-.0072;1.1237,-1.2421,.3987;.1217,1.574,1.2686;1.3201,-.2703,-.7679;-1.6691,-1.5623,-1.7638;-1.6122,-1.5627,-.7905;.1563,.5384,-1.8465;-.5094,-.157,-2.009;1.7387,1.4498,1.5862;2.2885,2.1283,1.1904; 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 299.7529892476 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 3.266e-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 0.007 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:-1.1284,-1.2236,.9257;-1.6038,-1.5576,1.6877;-1.1089,-.2443,1.0115;-.2861,1.1558,-1.2553;-1.2422,-2.3724,-2.0465;1.9077,.63,1.0545;-.8238,1.4652,.9856;-1.346,2.0772,1.5058;1.7905,-.6782,-.0072;1.1237,-1.2421,.3987;.1217,1.574,1.2686;1.3201,-.2703,-.7679;-1.6691,-1.5623,-1.7638;-1.6122,-1.5627,-.7905;.1563,.5384,-1.8465;-.5094,-.157,-2.009;1.7387,1.4498,1.5862;2.2885,2.1283,1.1904; -457.67853121 299.75298925 -757.43152045 -1227.88500389 470.45348343 -912.63265223 454.95412102 2.00598832 30.000080894241 30.000080894241 60.000161788482 -30.065841369803 -2.676304511669 -32.742145881471 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 -530.5360 -530.4833 -530.1292 -530.0183 -529.7836 -529.6966 -30.7494 -30.4041 -30.1362 -29.9997 -29.7594 -29.4208 -16.7815 -16.4713 -15.9978 -15.9174 -15.5697 -15.5066 -13.3653 -12.7102 -12.3292 -12.0797 -11.8352 -11.2915 -10.4660 -10.2952 -10.0529 -9.8580 -9.6089 -9.3957 2.5091 3.7324 4.2069 4.3404 5.2915 5.7926 7.5849 7.9167 8.1979 8.9531 9.2361 9.6126 22.0785 22.7057 23.0897 23.6445 23.8822 24.6676 24.9414 25.2705 25.9448 26.0562 26.6587 26.9573 27.6254 27.7538 28.0740 28.7102 29.4552 29.7704 30.8127 31.4057 31.6089 32.4533 32.7548 33.0364 33.1430 34.3296 35.2921 36.3716 37.1444 38.1912 45.6828 48.0590 48.1548 48.2470 48.2706 48.5000 48.5819 48.6420 48.7019 48.8244 49.0012 49.0261 49.1869 49.2289 49.4768 49.5644 49.7278 50.5775 51.5254 52.7190 53.4118 53.8542 54.5414 54.8318 66.9098 68.0467 68.5652 68.9612 69.4888 70.3008 73.3447 74.0588 74.0881 74.6968 74.8564 75.7134 686.0208 690.4707 690.9177 693.8057 694.3252 696.1460 -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 -0.881342 0.425130 0.458948 0.424445 0.416496 0.458202 -0.886443 0.425782 -0.878643 0.425152 0.459743 0.446356 -0.858477 0.447053 -0.874637 0.444126 -0.872639 0.420749 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 8.8813 0.5749 0.5411 0.5756 0.5835 0.5418 8.8864 0.5742 8.8786 0.5748 0.5403 0.5536 8.8585 0.5529 8.8746 0.5559 8.8726 0.5793 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 -0.8813 0.4251 0.4589 0.4244 0.4165 0.4582 -0.8864 0.4258 -0.8786 0.4252 0.4597 0.4464 -0.8585 0.4471 -0.8746 0.4441 -0.8726 0.4207 1.6552 0.8014 0.8134 0.8188 0.8065 0.8157 1.6524 0.8009 1.6649 0.8193 0.8146 0.8280 1.6636 0.8194 1.6628 0.8257 1.6626 0.8038 1.6552 0.8014 0.8134 0.8188 0.8065 0.8157 1.6524 0.8009 1.6649 0.8193 0.8146 0.8280 1.6636 0.8194 1.6628 0.8257 1.6626 0.8038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7989 0.6552 0.1230 0.1523 0.7736 0.8075 0.1780 0.6393 0.7980 0.6253 0.7713 0.6718 0.1862 0.1556 0.6944 0.1340 0.6931 0.8033 0 1 0 2 0 13 2 6 3 14 4 12 5 8 5 16 6 7 6 10 8 9 8 11 10 16 11 14 12 13 12 15 14 15 16 17 -0.006076579 -457.636979156799 -0.89491 0.09431 -0.80059 0.15012 -0.00678 0.14334 1.23861 -0.10088 1.13773 1.39854 3.55481